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Theory of excitons in colloidal semiconductor nanoplatelets
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Sergio Mazzotti, Michael U. Muehlematter, Giulia Galli, and David J. Norri
Phys. Rev. B Accepted (2024)
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GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
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Victor Wen-zhe Yu, Yu Jin, Giulia Galli, and Marco Govoni
Submitted (2024). arXiv:2409.15116.
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Hydrogen-induced Topotactic Phase Transformations of Cobaltite Thin Films
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Mingzhen Feng, Junjie Li, Shenli Zhang, Alexandre Pofelski, Ralph Hage, Christoph Klewe, Alpha N'Diaye, Padraic Shafer, Yimei Zhu, Giulia Galli, Ivan Schuller, and Yayoi Takamura
J. Phys. Chem. C In press (2024).
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Effects of solvation and temperature on the energetics of BiVO4 surfaces with varying composition for solar water splitting
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Giacomo Melani, Wennie Wang, Francois Gygi, Kyoung-Shin Choi, and Giulia Galli
ACS Energy Lett. 9, 5166-5171 (2024).
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An NV-center in magnesium oxide as a spin qubit for hybrid quantum technologies
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Vrindaa Somjit, Joel Davidsson, Yu Jin, and Giulia Galli
Submitted (2024). arXiv:2409.00246
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Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
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Benchen Huang, Yi-Ting Chen, Brajesh Gupt, Martin Suchara, Anh Tran, Sam McArdle, and Giulia Galli
Phys. Rev. Research Accepted (2024).
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Quantum spin probe of single charge dynamics |
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Jonathan C. Marcks, Mykyta Onizhuk, Yu-Xin Wang, Yizhi Zhu, Yu Jin, Benjamin S. Soloway, Masaya Fukami, Nazar Delegan, F. Joseph Heremans, Aashish A. Clerk, Giulia Galli, and David D. Awschalom
Phys. Rev. Lett. 133, 130802 (2024).
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Mesomeric control of the optoelectronic properties of polymerized small molecule acceptors
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Diego Sorbelli, Yilei Wu, Zhenan Bao, and Giulia Galli
J. Mater. Chem. A 12, 25837-25849 (2024).
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First-principle investigation of near-field energy transfer between localized quantum emitters in solids |
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Swarnabha Chattaraj, Supratik Guha, and Giulia Galli
Phys. Rev. Research 6, 033170 (2024). Editors' Suggestion.
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Polarization-dependent photoluminescence of Ce-implanted MgO and MgAl2O4
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Manato Kawahara, Yuichiro Abe, Koki Takano, F. Joseph Heremans, Jun Ishihara, Sean E. Sullvan, Christian Vorwerk,
Vrindaa Somjit, Christopher P. Anderson, Gary Wolfowicz, Makoto KOHDA, Shunuske Fukami, Giulia Galli, David D. Awschalom, Hideo Ohno, and Shun Kanai
Appl. Phys. Express 17, 072004 (2024).
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Nuclear Quantum Effects on the Electronic Structure of Water and Ice
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Margaret Berrens, Arpan Kundu, Marcos F. Calegari Andrade, Tuan Anh Pham, Giulia Galli, and Davide Donadio
J. Phys. Chem. Lett. 15, 6818–6825 (2024).
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Coherent Erbium Spin Defects in Colloidal Nanocrystal Hosts |
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Joeson Wong, Mykyta Onizhuk, Jonah Nagura, Arashdeep Singh Thind, Jasleen Bindra, Christina Wicker, Gregory Grant, Yuxuan Zhang, Jens Niklas, Oleg Poluektov, Robert Klie, Jiefei Zhang, Giulia Galli, F. Joseph Heremans, David Awschalom, A. Paul Alivisatos
ACS Nano 18, 19110–19123 (2024).
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Quantum-centric supercomputing for materials science: A perspective on challenges and future directions |
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Y. Alexeev, ... , G. Galli, B. Huang, V. W. Yu et al.
Future Gener. Comput. Syst. 160, 666–710 (2024).
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Decoherence of solid-state spin qubits: a computational perspective
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Mykyta Onizhuk and Giulia Galli
Submitted (2024). arXiv:2405.18535.
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Understanding central spin decoherence due to interacting dissipative spin baths |
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Mykyta Onizhuk, Yu-Xin Wang, Jonah Nagura, Aashish A. Clerk, and Giulia Galli
Phys. Rev. Lett. 132, 250401 (2024).
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Temperature dependent spin-phonon coupling of boron-vacancy centers in hexagonal boron nitride
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Zhongyuan Liu,* Ruotian Gong,* Benchen Huang,* Yu Jin, Xinyi Du, Guanghui He, Eli Janzen, Li Yang, Erik Henriksen, James Edgar, Giulia Galli, and Chong Zu (*equal contribution)
Submitted (2024). arXiv:2404.15493.
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Discovery of Atomic Clock-Like Spin Defects in Simple Oxides from First Principles
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Joel Davidsson, Mykyta Onizhuk, Christian Vorwerk, and Giulia Galli
Nat. Commun. 15, 4812 (2024).
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Atomic optical antennas in solids
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Z. Li,* X. Guo,* Y. Jin, F. Andreoli, A. Bilgin, D. D. Awschalom, N. Delegan, F. Heremans, D. Chang, G. Galli, and A. A. High (*equal contribution)
Nat. Photon. (2024).
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Charge state and entropic effects affecting the formation and dynamics of divacancies in 3C-SiC |
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Cunzhi Zhang, Francois Gygi, and Giulia Galli
Phys. Rev. Mater. 8, 046201 (2024).
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Self-Trapped Excitons in Metal-Halide Perovskites Investigated by Time-Dependent Density Functional Theory |
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Yu Jin,* Mariami Rusishvili,* Marco Govoni, and Giulia Galli (*equal contribution)
J. Phys. Chem. Lett. 15, 3229–3237 (2024).
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Imaging the Meissner effect in hydride superconductors using quantum sensors |
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P. Bhattacharyya, W. Chen, X. Huang, S. Chatterjee, B. Huang, B. Kobrin, Y. Lyu, T. J. Smart, M. Block,
E. Wang, Z. Wang, W. Wu, S. Hsieh, H. Ma, S. Mandyam, B. Chen, E. Davis, Z. M. Geballe, C. Zu, V. Struzhkin,
R. Jeanloz, J. E. Moore, T. Cui, G. Galli, B. I. Halperin, C. R. Laumann, and N. Y. Yao
Nature 627, 73–79 (2024).
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Guiding diamond spin qubit growth with computational methods |
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Jonathan C. Marcks,* Mykyta Onizhuk,* Nazar Delegan, Yu-Xin Wang,
Masaya Fukami, Maya Watts, Aashish A. Clerk, F. Joseph Heremans, Giulia Galli, and David D. Awschalom (*equal contribution)
Phys. Rev. Mater. 8, 026204 (2024).
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Tuning polymer-backbone coplanarity and conformational order to achieve high-performance printed all-polymer solar cells |
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Yilei Wu, Yue Yuan, Diego Sorbelli, Christina Cheng, Lukas Michalek, Hao-Wen Cheng, Vishal Jindal, Song Zhang, Garrett LeCroy,
Enrique Gomez, Scott Milner, Alberto Salleo, Giulia Galli, John Asbury, Michael Toney, and Zhenan Bao
Nat. Commun. 15, 2170 (2024).
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Metallic Interface between Two Insulating Phases of La1-xSrxCoO3-δ |
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Shenli Zhang and Giulia Galli
Chem. Mater. 36, 2096–2105 (2024).
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Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-vacancy Center in Diamond |
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Arpan Kundu and Giulia Galli
J. Phys. Chem. Lett. 15, 802-810 (2024).
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Donor-Acceptor Pairs in Wide-Bandgap Semiconductors for Quantum Technology Applications |
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Anil Bilgin, Ian Hammock, Jeremy Estes, Yu Jin, Hannes Bernien, Alexander High, and Giulia Galli
npj Comput. Mater. 10, 7 (2024).
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Raman Spectra of Electrified Si-Water Interfaces: First Principles Simulations |
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Zifan Ye, Francois Gygi, and Giulia Galli
J. Phys. Chem. Lett. 15, 51-68 (2024).
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First-principles investigation of near surface divacancies in silicon carbide |
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Yizhi Zhu, Victor Wen-zhe Yu, and Giulia Galli
Nano Lett. 23, 11453–11460 (2023).
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Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO4(010)/FeOOH Photoanodes |
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Adam M. Hilbrands, Shenli Zhang, Chenyu Zhou, Giacomo Melani, Dae Han Wi, Dongho Lee, Zhaoyi Xi, Ashley R. Head, Mingzhao Liu, Giulia Galli, and Kyoung-Shin Choi
J. Am. Chem. Soc. 145, 23639–23650 (2023).
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Oxidation Chemistry of Bicarbonate and Peroxybicarbonate: Implications for Carbonate Management in Energy Storage |
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Zhifei Yan, Kristopher G. Reynolds, Rui Sun, Yongjin Shin, Agnes E. Thorarinsdottir, Miguel I. Gonzalez, Bryan Kudisch, Giulia Galli, and Daniel G. Nocera
J. Am. Chem. Soc. 145, 22213–22221 (2023).
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Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory |
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Yu Jin, Victor Wen-zhe Yu, Marco Govoni, Andrew C. Xu, and Giulia Galli
J. Chem. Theory Comput. 19, 8689–8705 (2023).
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Bath-limited dynamics of nuclear spins in solid-state spin platforms |
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Mykyta Onizhuk and Giulia Galli
Phys. Rev. B 108, 075306 (2023).
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Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange |
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Jiawei Zhan, Marco Govoni, and Giulia Galli
J. Chem. Theory Comput. 19, 5851–5862 (2023).
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Roadmap on Electronic Structure Codes in the Exascale Era |
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V. Gavini, ... , G. Galli, M. Govoni, F. Gygi et al.
Modelling Simul. Mater. Sci. Eng. 31, 063301 (2023).
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Microwave-based quantum control and coherence protection of tin-vacancy spin qubits in a strain-tuned diamond membrane heterostructure |
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X. Guo, A. M. Stramma, Z. Li, W. G. Roth, B. Huang, Y. Jin, R. A. Parker, J. A. Martínez, N. Shofer, C. P. Michaels,
C. P. Purser, M. H. Appel, E. M. Alexeev, T. Liu, A. C. Ferrari, D. D. Awschalom, N. Delegan, B. Pingault, G. Galli,
F. J. Heremans, M. Atatüre, A. A. High
Phys. Rev. X 13, 041037 (2023).
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Tunable ferroelectricity in oxygen-deficient perovskites |
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Yongjin Shin and Giulia Galli
npj Comput. Mater. 9, 218 (2023).
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Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding |
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Shreya Verma, Abhishek Mitra, Yu Jin, Soumi Haldar, Christian Vorwerk, Matthew R. Hermes, Giulia Galli, Laura Gagliardi
J. Phys. Chem. Lett. 14, 7703–7710 (2023).
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Thermal Conductivity of Water at Extreme Conditions |
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Cunzhi Zhang*, Marcello Puligheddu*, Linfeng Zhang, Roberto Car, and Giulia Galli (*equal contribution)
J. Phys. Chem. B 127, 7011–7017 (2023).
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Quantum Vibronic Effects on the Electronic Properties of Molecular Crystals |
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Arpan Kundu and Giulia Galli
J. Chem. Theory Comput. 19, 4011–4022 (2023).
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Engineering the formation of spin-defects from first principles |
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Cunzhi Zhang, Francois Gygi, and Giulia Galli
Nat. Commun. 14, 5985 (2023).
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Detecting spin bath polarization with quantum quench phase shifts of single spins in diamond |
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Paul C. Jerger, Yu-Xin Wang, Mykyta Onizhuk, Benjamin S. Soloway, Michael T. Solomon, Christopher Egerstrom, F. Joseph
Heremans, Giulia Galli, Aashish A. Clerk, and David D. Awschalom
PRX Quantum 4, 040315 (2023).
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Disentangling photoexcitation and photoluminescence processes in defective MgO |
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Christian Vorwerk and Giulia Galli
Phys. Rev. Mater. 7, 033801 (2023).
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Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes |
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Benchen Huang, Nan Sheng, Marco Govoni, and Giulia Galli
J. Chem. Theory Comput. 19, 1487–1498 (2023).
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Interplay of molecular dynamics and radiative decay of a TADF emitter in a glass-forming liquid |
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John R. Swartzfager, Gary Chen, Tommaso Francese, Giulia Galli, and John B. Asbury
Phys. Chem. Chem. Phys. 25, 3151-3159 (2023).
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The influence of excess electrons on water adsorption on the BiVO4 (010) surface |
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Wennie Wang, Marco Favaro, Emily Chen, Lena Trotochaud, Hendrik Bluhm, Kyoung-Shin Choi, Roel van de Krol, David E. Starr, and Giulia Galli
J. Am. Chem. Soc. 144, 17173 (2022).
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Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond |
|
Yu Jin, Marco Govoni, and Giulia Galli
npj Comput. Mater. 8, 238 (2022).
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Influence of nuclear quantum effects on the electronic properties of amorphous carbon |
|
Arpan Kundu, Yunxiang Song, and Giulia Galli
PNAS 119 (31), e2203083119 (2022).
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Quantum materials for energy-efficient neuromorphic computing: Opportunities and challenges |
|
Axel Hoffmann, Shriram Ramanathan, Julie Grollier, Andrew D. Kent, Marcelo Rozenberg,
Ivan K. Schuller, Oleg Shpyrko, Robert Dynes, Yeshaiahu Fainman, Alex Frano, Eric E. Fullerton,
Giulia Galli, Vitaliy Lomakin, Shyue Ping Ong, Amanda K. Petford-Long, Jonathan A. Schuller,
Mark D. Stiles, Yayoi Takamura, and Yimei Zhu (QMMEN-C collaboration)
APL Mater. 10, 070904 (2022).
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DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science |
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A. M. Teale, ... , G. Galli et al
Phys. Chem. Chem. Phys. 24, 28700-28781 (2022).
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Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory |
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Han Yang, Marco Govoni, Arpan Kundu, and Giulia Galli
J. Chem. Theory Comput. 18, 6031 (2022).
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Enhancing spin coherence in optically addressable molecular qubits through host-matrix control |
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S. L. Bayliss, P. Deb, D. W. Laorenza, M. Onizhuk, G. Galli, D. E. Freedman, D. D. Awschalom
Phys. Rev. X 12, 031028 (2022).
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Understanding the Effect of Lead Iodide Excess on the Performance of Methylammonium Lead Iodide Perovskite Solar Cells |
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Zeeshan Ahmad, Rebecca A. Scheidt, Matthew P. Hautzinger, Kai Zhu, Matthew C. Beard, and Giulia Galli
ACS Energy Lett. 7, 1912 (2022).
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Generalized scaling of spin qubit coherence in over 12,000 host materials |
|
Shun Kanai, F. Joseph Heremans, Hosung Seo, Gary Wolfowicz, Christopher P. Anderson, Sean E. Sullivan, Mykyta Onizhuk, Giulia Galli, David D. Awschalom, and Hideo Ohno
PNAS 119 (15), e2121808119 (2022).
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Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter |
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Tommaso Francese, Arpan Kundu, Francois Gygi, and Giulia Galli
Phys. Chem. Chem. Phys. 24, 10101 (2022).
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Green's function formulation of quantum defect embedding theory |
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Nan Sheng*, Christian Vorwerk*, Marco Govoni, and Giulia Galli (*equal contribution)
J. Chem. Theory Comput. 18, 3512 (2022).
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Twisted A-D-A Type Acceptors with Thermally-Activated Delayed Crystallization Behavior for Efficient Nonfullerene Organic Solar Cells |
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Yilei Wu, Sebastian Schneider, Yue Yuan, Ryan M. Young, Tommaso Francese, Iram F. Mansoor,
Peter J. Dudenas, Yusheng Lei, Enrique D. Gomez, Dean M. DeLongchamp, Mark C. Lipke, Giulia
Galli, Michael R. Wasielewski, John B. Asbury, Michael F. Toney, and Zhenan Bao
Adv. Energy Mater. 12, 2103957 (2022).
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Simulating the electronic structure of spin defects on quantum computers |
|
Benchen Huang, Marco Govoni, and Giulia Galli
PRX Quantum 3, 010339 (2022).
|
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Photoelectron spectra of water and simple aqueous solutions at extreme conditions |
|
Zifan Ye*, Cunzhi Zhang*, and Giulia Galli (*equal contribution)
Faraday Discuss. 236, 352 (2022).
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Five-second coherence of a single spin with single-shot readout in silicon carbide |
|
Christopher P. Anderson, Elena O. Glen, Cyrus Zeledon, Alexandre Bourassa, Yu Jin, Yizhi Zhu,
Christian Vorwerk, Alexander L. Crook, Hiroshi Abe, Jawad Ul-Hassan, Takeshi Ohshima,
Nguyen T. Son, Giulia Galli, David D. Awschalom
Sci. Adv. 8, eabm5912 (2022).
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Determining the oxygen stoichiometry of cobaltite thin films |
|
S. Zhang, I. Chiu, M. Lee, B. Gunn, M. Feng, T. Park, Pl Shafer, A. N'Diaye, F. Rodolakis,
S. Ramanathan, A. Frano, I. Schuller, Y. Takamura and G. Galli
Chem. Mater. 34, 5, 2076 (2022).
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Quantum Embedding Theories to Simulate Condensed Systems on Quantum Computers
|
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Christian Vorwerk*, Nan Sheng*, Marco Govoni, Benchen Huang, and Giulia Galli (*equal contribution)
Nat. Comput. Sci. 2, 424 (2022).
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|
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Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments |
|
Zifan Ye, Aleksander Prominski, Bozhi Tian, and Giulia Galli
PNAS 118 (46), e2114929118 (2021).
|
|
|
First-principles predictions of out-of-plane group IV and V dimers as
high-symmetry high-spin defects in hexagonal boron nitride |
|
Jooyong Bhang, He Ma, Donggyu Yim, Giulia Galli, and Hosung Seo
ACS Appl. Mater. Interfaces 13, 45768–45777 (2021).
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|
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Stability and molecular pathways to the formation of spin defects in silicon carbide |
|
Elizabeth. M. Y. Lee, Alvin Yu, Juan J. de Pablo, and Giulia Galli
Nat. Commun. 12, 6325 (2021). arXiv:2109.06420
|
|
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Integrating Computation and Experiment to Investigate Photoelectrodes for Solar Water Splitting at the Microscopic Scale |
|
Wennie Wang, Andjela Radmilovic, Kyoung-Shin Choi, and Giulia Galli
Acc. Chem. Res. 54, 3863–3872 (2021).
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|
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Spatial Patterns of Light-harvesting Antenna Complex Arrangements Tune the Transfer-to-trap Efficiency of Excitons in Purple Bacteria |
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Mykyta Onizhuk*, Siddhartha Sohoni*, Giulia Galli, Gregory Engel (*These authors contributed equally to this work)
J. Phys. Chem. Lett.
12, 6967-6973 (2021).
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PyCCE: A Python Package for Cluster Correlation Expansion Simulations of Spin Qubit Dynamic |
|
Mykyta Onizhuk, Giulia Galli
Adv. Theory Simul. 2100254 (2021).
|
|
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Observation of Spatially-Resolved Rashba States on the Surface of CH3NH3PbBr3 Single Crystals |
|
Zhengjie Huang, Shai R. Vardeny, Tonghui Wang, Zeeshan Ahmad, Ashish Chanana, Eric
Vetter, Shijia Yang, Xiaojie Liu, Giulia Galli, Aram Amassian, Z. Valy Vardeny, Dali Sun
Appl. Phys. Rev.
8, 031408 (2021).
|
|
|
Theoretical and experimental study of the nitrogen-vacancy center in 4H-SiC
|
|
Yizhi Zhu, Berk Kovos, Mykyta Onizhuk, David Awschalom and Giulia Galli
Phys. Rev. Mater. 5, 074602 (2021).
|
|
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Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems
|
|
Han Yang, Marco Govoni, Arpan Kundu and Giulia Galli
J. Chem. Theory Comput. 17, 7468-7476 (2021).
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Photoluminescence spectra of point defects in semiconductors: Validation of first principles calculations
|
|
Yu Jin, Marco Govoni, Gary Wolfowicz, Sean E. Sullivan, F. Joseph Heremans, David D. Awschalom and Giulia Galli
Phys. Rev. Mater. 5, 084603 (2021).
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Spin-spin interactions in solids from mixed all-electron and pseudopotential calculations—a path to screening materials for spin qubits
|
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Krishnendu Ghosh, He Ma, Mykyta Onizhuk, Vikram Gavini and Giulia Galli
Npj Comput. Mater. 7, 1-8 (2021).
|
|
|
Quantum Vibronic Effects on the Electronic Properties of Solid and Molecular Carbon
|
|
Arpan Kundu, Marco Govoni, Han Yang, Michele Ceriotti, Francois Gygi, and Giulia Galli
Phys. Rev. Mat. Letters
5, L070801 (2021).
|
|
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Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport
|
|
E.Barry et al. (AMEWS collaboration)
Chem. Rev.
121, 15, 9450–9501 (2021).
|
|
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Cation and Anion Topotactic Transformations in Cobaltite Thin Films Leading to Ruddlesden-Popper Phases
|
|
I-Ting Chiu, Min-Han Lee, Shaobo Cheng, Shenli Zhang, Larry Heki, Zhen Zhang, Yahya Mohtashami, Pavel N. Lapa, Mingzhen Feng, Padraic Shafer, Alpha T. N'Diaye, Apurva Mehta, Jon A. Schuller, Giulia Galli, Shriram Ramanathan, Yimei Zhu, Ivan K. Schuller, and Yayoi Takamura
Phys. Rev. Mater. 5, 064416 (2021). https://doi.org/10.1103/PhysRevMaterials.5.064416
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Lessons Learned from First-Principles Calculations of Transition Metal Oxides
|
|
Hien Vo, Shenli Zhang, Wennie Wang, and Giulia Galli
J. Chem. Phys. 154, 174704 (2021).
|
|
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Predicting the Onset of Metal-insulator Transitions in Transition Metal Oxides—a First Step in Designing Neuromorphic Devices
|
|
Shenli Zhang, Hien Vo and Giulia Galli
Chem. Mater. 33, 9, 3187–3195 (2021).
|
|
|
Substrate-controlled Dynamics of Spin Qubits in Low Dimensional Van-der-Waals Materials
|
|
Mykyta Onizhuk and Giulia Galli
Appl. Phys. Lett. 118, 154003 (2021).
|
|
|
Integration of Theory and Experiment in the Modelling of Heterogeneous Electrocatalysis
|
|
Sharon Hammes-Schiffer and Giulia Galli
Nat. Energy 1-6 (2021).
|
|
|
Solvation of Simple Ions in Water at Extreme Conditions
|
|
Viktor Rozsa and Giulia Galli
J. Chem. Phys. 154, 144501 (2021).
|
|
|
Quantum guidelines for solid-state spin defects
|
|
Gary Wolfowicz, F. Joseph Heremans, Christopher P. Anderson, Shun Kanai, Hosung Seo, Adam Gali, Giulia Galli, and David D. Awschalom
Nat. Rev. Mater. 1-20 (2021).
|
|
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Quantum Embedding Theory for Strongly-correlated States in Materials
|
|
He Ma, Nan Sheng, Marco Govoni and Giulia Galli
J. Chem. Theory Comput. 17, 2116-2125 (2021).
|
|
|
The impact of surface composition on the interfacial energetics and photoelectrochemical properties of BiVO4
|
|
Dongho Lee, Wennie Wang, Chenyu Zhou, Xiao Tong, Mingzhao Liu, Giulia Galli, and Kyoung-Shin Choi
Nat. Energy 6, 287-294 (2021).
|
|
|
Machine Learning Dielectric Screening for the Simulation of Excited State Properties of Molecules and Materials
|
|
Sijia Dong, Marco Govoni and Giulia Galli
Chem. Sci. 12, 4970-4980 (2021).
|
|
|
Determining the Structure–Property Relationships of Quasi-Two-Dimensional Semiconductor Nanoplatelets
|
|
Arin Greenwood, Sergio Mazzotti, David Norris and Giulia Galli
J. Phys. Chem. C 125, 8, 4820 (2021). 10.1021/acs.jpcc.0c10559
|
|
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Molecular Polarizabilities in Aqueous Systems from First Principles
|
|
Viktor Rozsa and Giulia Galli
J. Phys. Chem. B 125, 9, 2183 (2021). 10.1021/acs.jpcb.0c10732
|
|
|
Code interoperability extends the scope of quantum simulations
|
|
Marco Govoni, Jonathan Whitmer, Juan de Pablo, Francois Gygi, Giulia Galli
Npj Comput. Mater. 7, 32 (2021). 10.1038/s41524-021-00501-z
|
|
|
Probing the coherence of solid-state qubits at avoided crossings
|
|
Mykyta Onizhuk, Kevin C. Miao, Joseph P. Blanton, He Ma, Christopher P. Anderson, Alexandre Bourassa, David D. Awschalom, and Giulia Galli
PRX Quantum 2, 010311 (2021). 10.1103/PRXQuantum.2.010311
|
|
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Validating first-principles molecular dynamics calculations of
oxide/water interfaces with x-ray reflectivity data
|
|
Katherine J. Harmon, Kendra Letchworth-Weaver, Alex P. Gaiduk, Federico Giberti, Maria Chan, Francois Gygi, Paul Fenter and Giulia Galli
Phys. Rev. Mat., 4, 113805 (2020). 10.1103/PhysRevMaterials.4.113805
|
|
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Stoichiometry of the Core Determines the Electronic Structure of Core-Shell III–V/II–VI Nanoparticles
|
|
Mariami Rusishvili, Stefan Wippermann, Dmitri Talapin and Giulia Galli
Chem. Mater., 32, 22, 9798-9804 (2020). 10.1021/acs.chemmater.0c03939
|
|
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Toward materials for neuromorphic computing: understanding the metal-to-insulator transition in La1-xSrxCoO3−δ |
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Shenli Zhang and Giulia Galli
npj, Comp. Mat., 6, 170 (2020). 10.1038/s41524-020-00437-w
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First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond |
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Ma He, Nan Sheng, Marco Govoni and Giulia Galli
Physical Chemistry Chemical Physics, (2020). 10.1039/D0CP04585C
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Can a PbCrO4 Photoanode Perform as Well as Isoelectronic BiVO4? |
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Ann Lindberg, Wennie Wang, Shenli Zhang, Giulia Galli and Kyoung-Shin Choi
ACS Applied Energy Materials, 3 (9), 8658-8666, (2020). 10.1021/acsaem.0c01250
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Quantum simulations of materials on near-term quantum computers |
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He Ma, Marco Govoni and Giulia Galli
npj, Comput. Mat., 6 (85), (2020). 10.1038/s41524-020-00353-z
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Entanglement and control of single quantum memories in isotopically engineered silicon carbide |
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Alexandre Bourassa, Christopher P. Anderson, Kevin C. Miao, Mykyta Onizhuk, He Ma, Alexander L. Crook, Hiroshi Abe, Jawad Ul-Hassan, Takeshi Ohshima, Nguyen T. Son, Giulia Galli and David D. Awschalom
Nature Materials 19, 1319-1325, (2020). 10.1038/s41563-020-00802-6
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PyCDFT: A Python package for constrained density functional theory |
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He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni and Giulia Galli
J. Comp. Chem., 41, 1859 (2020). 10.1002/JCC.26354
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Dissociation of salts in water under pressure |
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Cunzhi Zhang, Federico Giberti, Emre Sevgen, Juan de Pablo, Francois Gygi and Giulia Galli
Nat. Comm., 11 (3037), 1-9 (2020). 10.1038/s41467-020-16704-9
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Atomistic simulations of the thermal conductivity of liquids |
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Marcello Puligheddu and Giulia Galli
Phys. Rev. Materials , 4 0538019 (2020). 10.1103/PhysRevMaterials.4.053801
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PyZFS: A Python package for first-principles calculations of zero-field splitting tensors |
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He Ma, Marco Govoni and Giulia Galli
J. Open Source Softw., 5(47), 2160 (2020). 10.21105/joss.02160.
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The Long and Winding Road: Predicting Materials Properties Through Theory and Computation |
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Giulia Galli
Handbook of Materials Modeling, Ed. by W. Andreoni and S. Yip, Springer 2020, pp. 37-48. 10.1007/978-3-319-44677-6_42.
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The role of surface oxygen vacancies in BiVO4 |
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Wennie Wang, Patrick Strohbeen, Dongho LeeChenyu Zhou, Jason Ken Kawasaki, Kyoung-Shin Choi, Mingzhao Liu and Giulia Galli
Chem. Mater., 32(7), 2899-2909 (2020). 10.1021/acs.chemmater.9b05047
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Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement |
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Viktor Rozsa, Tuan Anh Pham and Giulia Galli
J. Chem. Phys., 152, 124501 (2020). 10.1063/1.5143317.
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A first principles method to determine speciation of carbonates in supercritical water |
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Ding Pan and Giulia Galli
Nat. Comm., 11(421), 1-6 (2020). 10.1038/s41467-019-14248-1
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MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination |
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Raul Laasner, Xiaochen Du, Aditya Tanikanti, Connor Clayton, Marco Govoni, Giulia Galli, Matti Ropo and Volker Blum
J. Open Source Software, 5(45), 1945 (2020). 10.21105/joss.01945
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Ab initio Calculation of Equilibrium Isotopic Fractionations of Potassium and Rubidium in Minerals and Water |
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Hao Zeng, Viktor F. Rozsa, Nicole Xike Nie, Zhe Zhang, Tuan Anh Pham, Giulia Galli and Nicolas Dauphas
ACS Earth Space Chem., 3(11), 2601-2612 (2019). 10.1021/acsearthspacechem.9b00180
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Improving the efficiency of G0W0 calculations with approximate spectral decompositions of dielectric matrices |
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Han Yang, Marco Govoni and Giulia Galli
J. Chem. Phys. 151, 224102 (2019). 10.1063/1.5126214
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Dielectric-dependent hybrid functionals for heterogeneous materials |
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Huihuo Zheng, Marco Govoni and Giulia Galli
Phys. Rev. Mat. 3, 073803 (2019). 10.1103/PhysRevMaterials.3.073803
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Modelling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles |
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Sergio Mazzotti, Federico Giberti and Giulia Galli
Nano Letters 19(6), 3912-3917 (2019). 10.1021/acs.nanolett.9b01142
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Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Boltzmann transport approaches |
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Marcello Puligheddu, Yi Xia, Maria Chan and Giulia Galli
Phys. Rev. Mat. 3, 085401 (2019). 10.1103/PhysRevMaterials.3.085401
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Finite-field approach to solving the Bethe-Salpeter equation
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Ngoc Linh Nguyen, He Ma, Marco Govoni, Francois Gygi and Giulia Galli
Phys. Rev. Lett. 122, 237402 (2019). 10.1103/PhysRevLett.122.237402
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Spin coherence in two dimensional materials
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Meng Ye, Hosung Seo and Giulia Galli
NPJ Comp. Mat. 5 (44), 1-6 (2019). 10.1038/s41524-019-0182-3
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All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
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Krishnendu Ghosh, He Ma, Vikram Gavini and Giulia Galli
Phys. Rev. Mat. 3, 043801 (2019). 10.1103/PhysRevMaterials.3.043801
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Designing Janus Ligand Shells on PbS Quantum Dots using Ligand-Ligand Cooperativity
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Noah D. Bronstein, Marissa Martinez, Daniel M. Kroupa, Márton Vörös, Haipeng Lu, Nicholas P. Brawand, Arthur J. Nozik, Alan Sellinger, Giulia Galli, Matthew C. Beard
ACS Nano, 13 (4), 3839-3846 (2019). 10.1021/acsnano.9b00191
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Spin-phonon interactions in silicon carbide addressed by Gaussian acoustics
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Samuel J. Whiteley, Gary Wolfowicz, Christopher P. Anderson, Alexandre Bourassa, He Ma, Meng Ye, Gerwin Koolstra, Kevin J. Satzinger, Martin V. Holt, F. Joseph Heremans, Andrew N. Cleland, David I. Schuster, Giulia Galli, David D. Awschalom
Nature Physics, 15, 490-495 (2019). 10.1038/s41567-019-0420-0
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Qresp, A Tool for Curating, Discovering, and Exploring Reproducible Scientific Papers
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Marco Govoni, Milson Munakami, Aditya Tanikanti, Jonathan H. Skone, Hakizumwami B. Runesha, Federico Giberti, Juan de Pablo, Giulia Galli
Scientific Data, 6, 190002 (2019). 10.1038/sdata.2019.2
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A Finite-field Approach for GW Calculations Beyond the Random Phase Approximation
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He Ma, Marco Govoni, Francois Gygi and Giulia Galli
J. Chem. Theory. Comp., 15 (1), 154-164 (2019). 10.1021/acs.jctc.8b00864
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Coupling First Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Applications to Carbon-based Nanostructures
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Ryan L. McAvoy, Marco Govoni, and Giulia Galli
J. Chem. Theory. Comp., 14 (12), 6269-6275 (2018). 10.1021/acs.jctc.8b00728
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The role of point defects in enhancing the conductivity of BiVO4
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Hosung Seo, Yuan Ping, and Giulia Galli
Chem. Mat., 30 (21), 7793-7802 (2018). 10.1021/acs.chemmater.8b03201
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Direct Synthesis of Six-Monolayer (1.9 nm) Thick Zinc-Blende CdSe Nanoplatelets Emitting at 585 nm
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Wooje Cho, Siyoung Kim, Igor Coropceanu, Vishwas Srivastava, Benjamin Diroll, Abhijit Hazarika, Igor Fedin, Giulia Galli, Richard Schaller, and Dmitri Talapin
Chem. Mat., 30 (20), 6957-6960 (2018). 10.1021/acs.chemmater.8b02489
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Enhanced Multiple Exciton Generation in PbS|CdS Janus-like Heterostructured Nanocrystals
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Daniel Kroupa, Gregory Pach, Márton Vörös, Federico Giberti, Boris Chernomordik, Ryan Crisp, Arthur Nozik, Justin Johnson, Rohan Singh, Victor Klimov, Giulia Galli, and Matthew Beard
ACS Nano, 12 (10), 10084-10094 (2018). 10.1021/acsnano.8b04850
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The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers
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Matteo Gerosa, Francois Gygi, Marco Govoni and Giulia Galli
Nature Materials, 17, 1122-1127 (2018). 10.1038/s41563-018-0192-4
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Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting
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Gokul Govindaraju, Juliana Morbec, Giulia Galli, and Kyoung-Shin Choi
J. Phys. Chem. C, 122 (34), 19416-19424 (2018). 10.1021/acs.jpcc.8b05503
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Dielectric Properties of Condensed Systems Composed of Fragments
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Ding Pan, Marco Govoni, and Giulia Galli
J. Chem. Phys., 149, 051101 (2018). 10.1063/1.5044636
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Surface Chemistry and Buried Interfaces in All-Inorganic Nanocrystalline Solids
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Emilio Scalise, Vishwas Srivastava, Eric M. Janke, Dmitri Talapin, Giulia Galli, and Stefan Wipperman
Nature Nanotechnology, 13, 841-848 (2018). 10.1038/s41565-018-0189-9
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Optical Absorbance Enhancement in PbS QD/Cinnamate Ligand Complexes
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Daniel Kroupa, Márton Vörös, Nicholas Brawand, Noah Bronstein, Brett McNichols, Chloe Castaneda, Arthur Nozik, Alan Sellinger, Giulia Galli and Matthew Beard
J. Phys. Chem. Lett., 9(12), 3425-3433 (2018). 10.1021/acs.jpclett.8b01451
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Ab Initio Spectroscopy and Ionic Conductivity of Water under Earth Mantle Conditions
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Viktor Rozsa, Ding Pan, Federico Giberti, and Giulia Galli
PNAS, 115(27), 6952-6957 (2018). 10.1073/pnas.1800123115
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First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional
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Alex Gaiduk, Jeffrey Gustafson, Francois Gygi, and Giulia Galli
J. Phys. Chem. Lett., 9, 3068-3073 (2018). 10.1021/acs.jpclett.8b01017
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Hierarchical Coupling of First Principles Molecular Dynamics with Advanced Sampling Methods
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Emre Sevgen, Federico Giberti, Hythem Sidky, Jonathan Whitmer, Giulia Galli, Francois Gygi and Juan de Pablo
J. Chem. Theory. Comp., 14(6), 2881-2888 (2018). 10.1021/acs.jctc.8b00192
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GW100: Comparison of methods and accuracy of results obtained with the WEST code
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Marco Govoni and Giulia Galli
J. Chem. Theory. Comp., 14(4), 1895-1909 (2018). 10.1021/acs.jctc.7b00952
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Roadmap on semiconductor-cell biointerfaces
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Bozhi Tian, Shuai Xu, John A. Rogers, Stefano Cestellos-Blanco, Peidong Yang, Joao L. Carvalho-de-Souza, Francisco Bezanilla, Jia Liu, Zhenan Bao, Martin Hjort, Yuhong Cao, Nicholas Melosh, Guglielmo Lanzani, Fabio Benfenati, Giulia Galli, Francois Gygi, Rylan Kautz, Alon A. Gorodetsky, Samuel S. Kim, Timothy K. Lu, Polina Anikeeva, Michal Cifra, Ondrej Krivosudsky, Daniel Havelka and Yuanwen Jiang
Physical Biology, 15(3), 031002 (2018). 10.1088/1478-3975/aa9f34
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Intra-molecular Charge Transfer and Electron Delocalization in Non-Fullerene Organic Solar Cells
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Qingh Wu, Donglin Zhao, Matthew Goldey, Alexander Filatov, Valerie Sharapov, Yamil Colon, Zhengxu Cai, Wei Chen, Juan de Pablo,Giulia Galli and Luping Yu
ACS Applied Materials & Interfaces, 10(12), 10043-10052 (2018). 10.1021/acsami.7b18717
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Sterically controlled mechanochemistry under hydrostatic pressure
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Hao Yan, Fan Yang, Ding Pan, Yu Lin, Fei Hua Li, J. Nathan Hohman, Diego Solis-Ibarra, Jeremy E. P. Dahl, Robert M. K. Carlson, Boryslav A. Tkachenko, Andrey A. Fokin, Peter R. Schreiner, Giulia Galli, Wendy L. Mao, Zhi-Xun Shen and Nicholas A. Melosh
Nature, 554, 505-510 (2018). 10.1038/nature25765
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Electron affinity of liquid water
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Alex Gaiduk, T. Anh Pham, Marco Govoni, Francesco Paesani and Giulia Galli
Nature Comm., 9, 247 (2018). 10.1038/s41467-017-02673-z
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Excitations Partition into Two Distinct Populations in Bulk Perovskites
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Lili Wang, Nicholas P. Brawand, Márton Vörös, Peter D. Dahlberg, John P. Otto, Nicholas E. Williams, David M. Tiede, Giulia Galli, and Gregory S. Engel
Advanced Optical Materials, 1700975 (2018). 10.1002/adom.201700975
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Emergent electronic and dielectric properties of interacting nanoparticles at finite temperature
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Arin R. Greenwood, Márton Vörös, Federico Giberti, and Giulia Galli
Nano Lett.18(1), 255-261 (2018). 10.1021/acs.nanolett.7b04047
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Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies
|
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Hosung Seo, He Ma, Marco Govoni, and Giulia Galli
Phys. Rev. Mat 1, 075002 (2017). 10.1103/PhysRevMaterials.1.075002
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First-principles simulations of heat transport
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Marcello Puligheddu, Francois Gygi, and Giulia Galli
Phys. Rev. Materials 1, 060802(R) (2017). 10.1103/PhysRevMaterials.1.060802
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Optimizing surface defects for atomic-scale electronics: Si dangling bonds
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Peter Scherpelz and Giulia Galli
Phys. Rev. Materials 1, 021602(R) (2017). 10.1103/PhysRevMaterials.1.021602
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Performance and self-consistency of the generalized dielectric dependent hybrid functional
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Nicholas P. Brawand, Marco Govoni, Márton Vörös, and Giulia Galli
J. Chem. Theory Comput. 13, 3318 (2017). 10.1021/acs.jctc.7b00368
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Electronic Structure of Aqueous Solutions: Bridging the Gap Between Theory and Experiments
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Tuan Anh Pham, Marco Govoni, Robert Seidel, Stephen E. Bradforth, Eric Schwegler, and Giulia Galli
Science Advances 3 (6), 1603210 (2017). 10.1126/sciadv.1603210
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Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory
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Matthew Goldey, Nicholas Brawand, Márton Vörös, and Giulia Galli
J. Chem. Theory Comput. 13 (6), 2581-2590 (2017). 10.1021/acs.jctc.7b00088
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Design of heterogeneous chalcogenide nanostructures with pressure-tunable gaps and without electronic trap states
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Federico Giberti, Márton Vörös, and Giulia Galli
Nano Lett., 17 (4), 2547-2553 (2017). 10.1021/acs.nanolett.7b00283
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Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water
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Alex P. Gaiduk and Giulia Galli
J. Phys. Chem. Lett. 8, 1496-1502 (2017). 10.1021/acs.jpclett.7b00239
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Tuning Colloidal Quantum Dot Band Edge Positions through Solution-Phase Surface Chemistry Modification
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Daniel M. Kroupa*, Márton Vörös*, Nicholas P. Brawand, Brett W. McNichols, Elisa M. Miller, Jing Gu, Arthur J. Nozik, Alan Sellinger, Giulia Galli, Matthew C. Beard
Nat. Comms. 8, 15257 (2017) (*These authors contributed equally to this work)
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Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry
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Zachary Goldsmith, Aparna Harshan, James Gerken, Márton Vörös, Giulia Galli, Shannon Stahl, Sharon Hammes-Schiffer
Proc. Nat. Acad. Sci. USA 114, 3050-3055 (2017)
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Incorporation of Pyrazine and Bipyridine Linkers with High Spin Fe(II) and Co(II) in a Metal-Organic Framework
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Airi Kawamura, Arin R. Greenwood, Alexander Filatov, Audrey Gallagher, Giulia Galli, and John Anderson
Inorg. Chem. 56 (6), 3349-3356 (2017)
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Defect states and charge transport in quantum dot solids
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Nicholas Brawand, Matthew Goldey, Márton Vörös, and Giulia Galli
Chem. Mater. 29 (3), 1255-1262 (2017)
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Modelling heterogeneous interfaces for solar water splitting
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T. Anh Pham, Yuan Ping, and Giulia Galli
Nat. Mater. 16, 401-408 (2017)
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Instability and Efficiency of Mixed Halide Perovskites CH3NH3AI3-xClx (A=Pb and Sn): a first principles, computational study
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Yuping He and Giulia Galli
Chem. Mater., 29 (2), 682-689 (2017)
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Hydrogen treatment as a detergent of electronic trap states in lead chalcogenide nanoparticles
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Márton Vörös, Nicholas Brawand, and Giulia Galli
Chem. Mater. 29 (6), 2485-2493 (2017)
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Blind test of density-functional-based methods on intermolecular interaction energies
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DeCarlos E. Taylor, János G. Ángyán, Giulia Galli, Cui Zhang, Francois Gygi, Kimihiko Hirao, Jong Won Song, Kar Rahul, O. Anatole von Lilienfeld, Rafał Podeszwa, Ireneusz W. Bulik, Thomas M. Henderson, Gustavo E. Scuseria, Julien Toulouse, Roberto Peverati, Donald G. Truhlar, and Krzysztof Szalewicz
J. Chem. Phys. 145, 124105 (2016)
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Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport
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M. Goldey, D. Reid, J. J. de Pablo, and G.Galli
Phys. Chem. Chem. Phys. 18, 31388-31399 (2016)
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The Fate of Carbon Dioxide in Water-Rich Fluids at Extreme Conditions
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Ding Pan, and Giulia Galli
Science Advances 2, e1601278 (2016)
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Generalization of dielectric dependent hybrid functionals to finite systems
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Nicholas Brawand, Márton Vörös, Marco Govoni, and Giulia Galli
Phys. Rev. X 6, 041002 (2016)
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Quantum decoherence dynamics of divacancy spins in silicon carbide
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Hosung Seo, Abram L. Falk, Paul V. Klimov, Kevin C. Miao, Giulia Galli, and David D. Awschalom
Nat. Commun. 7, 12935 (2016)
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Novel Silicon phases and nanostructures for solar energy conversion
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Stefan Wippermann, Yuping He, Márton Vörös, Giulia Galli
Appl. Phys. Rev. 3, 040807 (2016)
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Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids
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Peter Scherpelz, Marco Govoni, Ikutaro Hamada, and Giulia Galli
J. Chem. Theory Comput. 12 (8), 3523-3544 (2016)
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Nonempirical range-separated hybrid functionals for solids and molecules
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Jonathan Skone, Marco Govoni, and Giulia Galli
Phys. Rev. B 93, 235106 (2016)
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Photoelectron spectra of aqueous solutions from first principles
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Alex P. Gaiduk, Marco Govoni, Robert Seidel, Jonathan Skone, Bernd Winter, and Giulia Galli
J. Am. Chem. Soc. Comm. 138, 6912 (2016)
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Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies
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Hosung Seo, Marco Govoni, and Giulia Galli
Sci. Rep. 6, 20803 (2016)
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Charge transport properties of bulk Ta3N5 from first principles
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Juliana M. Morbec, and Giulia Galli
Phys. Rev. B 93, 035201 (2016)
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Designing defect spins for wafer-scale quantum technologies
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William F. Koehl, Hosung Seo, Giulia Galli, and David D. Awschalom
MRS Bulletin 40, 1146 (2015)
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First-principles framework to compute sum-frequency generation vibrational spectra of semiconductors and insulators
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Quan Wan, and Giulia Galli
Phys. Rev. Lett. 115, 246404 (2015)
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Simultaneous Enhancements in Photon Absorption and Charge Transport of BiVO4 Photoanodes for Solar Water Splitting
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Tae Woo Kim, Yuan Ping, Giulia Galli, and Kyoung-Shin Choi
Nature Comm. 6, 8769 (2015)
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Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles
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Daniel Opalka, Tuan Anh Pham, Giulia Galli and Michiel Sprik
J. Phys. Chem. B 119, 9651 (2015)
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Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals
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Alex P. Gaiduk, François Gygi and Giulia Galli
J. Phys. Chem. Lett. 6, 2902 (2015)
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Colloidal Nanoparticles for Intermediate Band Solar Cells
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Márton Vörös, Giulia Galli, and Gergely Zimanyi
ACS Nano 9, 6882 (2015)
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Electronic Structure of IrO2: the Role of the Metal d Orbitals
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Yuan Ping, Giulia Galli and William Goddard III
J. Phys. Chem. C 119, 11570 (2015)
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Energetics and solvation effects at the photoanode-catalyst interface: Ohmic contact versus Schottky barrier
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Yuan Ping, William Goddard III and Giulia Galli
J. Am. Chem. Soc. Comm. 137, 5264 (2015)
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Surface Dangling Bonds Are a Cause of B-Type Blinking in Si Nanoparticles
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Nicholas Brawand, Márton Vörös and Giulia Galli
Nanoscale 7, 3737 (2015)
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Tetrahedrally coordinated carbonates in Earth’s lower mantle
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Eglantine Boulard, Ding Pan, Giulia Galli, Zhenxian Liu, and Wendy L. Mao
Nature Commun. 6, 6311 (2015) [link_dco]
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Large scale GW calculations
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Marco Govoni and Giulia Galli
J. Chem. Theory Comput. 11, 2680 (2015) [pdf]
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Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water
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Tuan Anh Pham, Donghwa Lee, Eric Schwegler, and Giulia Galli
J. Am. Chem. Soc. 136, 17071 (2014)
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Optoelectronic properties of Ta3N5: A joint theoretical and experimental study
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Juliana M. Morbec, Ieva Narkeviciute, Thomas F. Jaramillo, and Giulia Galli
Phys. Rev. B 90, 155204 (2014)
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Perovskites for Solar Thermoelectric Applications: a First Principle Study of CH3NH3AI3 (A=Pb and Sn)
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Yuping He and Giulia Galli
Chem. Mat. 26, 5394-5400 (2014)
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Dipolar Correlations in Liquid Water
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Cui Zhang and Giulia Galli
J. Chem. Phys. 141, 084504 (2014)
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The ionization potential of aqueous hydroxide computed using many-body perturbation theory
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Daniel Opalka, Tuan Anh Pham, Michiel Sprik, and Giulia Galli
J. Chem. Phys. 141, 034501 (2014)
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Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals
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Quan Wan, Leonardo Spanu, François Gygi, and Giulia Galli
J. Phys. Chem. Lett. 5(15), 2562 (2014)
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Ab initio optoelectronic properties of silicon nanoparticles: Excitation energies, sum rules, and Tamm-Dancoff approximation
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Dario Rocca, Márton Vörös, Adam Gali and Giulia Galli
J. Comp. Theor. Chem. 10, 3290 (2014)
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Nanostructured Clathrate Phonon Glass: Beyond the Rattling Concept
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Yuping He and Giulia Galli
Nanoletters 14, 2920 (2014)
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Germanium nanoparticles with non-diamond core structures for solar energy conversion
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Márton Vörös, Stefan Wippermann, Bálint Somogyi, Adam Gali, Dario Rocca, Giulia Galli, and Gergely T. Zimanyi
J. Mater. Chem. A 2, 9820 (2014)
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Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals
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Alex P. Gaiduk, Cui Zhang, François Gygi, and Giulia Galli
Chem. Phys. Lett. 604, 89 (2014) [Frontiers article]
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Self-consistent hybrid functional for condensed systems
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Jonathan H. Skone, Marco Govoni, and Giulia Galli
Phys. Rev. B 89, 195112 (2014)
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The refractive index and electronic gap of water and ice increase with increasing pressure
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Ding Pan, Quan Wan, and Giulia Galli
Nat. Commun. 5, 3919 (2014)
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Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations
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Patrick Huang, Tuan Anh Pham, Giulia Galli, and Eric Schwegler
J. Phys. Chem. C 118, 8944 (2014)
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Si-Based Earth Abundant Clathrates for Solar Energy Conversion
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Yuping He, Fan Sui, Susan M. Kauzlarich and Giulia Galli
Energy Environ. Sci. 7, 2386 (2014) [highlight]
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Probing the electronic structure of liquid water with many-body perturbation theory
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Tuan Anh Pham, Cui Zhang, Eric Schwegler, and Giulia Galli
Phys. Rev. B 89, 060202(R) (2014)
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Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS
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Stefan Wippermann, Márton Vörös, Adam Gali, François Gygi, Gergely Zimanyi and Giulia Galli
Phys. Rev. Lett. 112, 068103 (2014)
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Optimizing the Band Edges of Tungsten Trioxide for Water Oxidation: a First Principles Study
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Yuan Ping and Giulia Galli
J. Phys. Chem. C 118, 6019 (2014)
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The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments
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Roberto Senesi, Davide Flammini, Alexander Kolesnikov, Eamonn Murray, Giulia Galli, and Carla Andreani
J. Chem. Phys. 139, 074504 (2013)
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Raman spectra of liquid water from ab initio molecular dynamics: vibrational signatures of charge fluctuations in the hydrogen bond network
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Quan Wan, Leonardo Spanu, Giulia Galli and François Gygi
J. Chem. Theory Comput. 9, 4124 (2013)
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Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale
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Cui Zhang, François Gygi and Giulia Galli
J. Phys. Chem. Lett. 4, 2477 (2013)
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Synthesis, Photoelectrochemical Properties, and First Principle Study of n-type CuW1-xMoxO4 Electrodes Showing Enhanced Visible Light Absorption
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James C. Hill, Yuan Ping, Giulia Galli and Kyoung-shin Choi
Energy and Environmental Science Comm. 6, 2440 (2013)
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Band offset and dielectric properties of the amorphous Si3N4/Si(001) interface: a first-principles study
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Tuan Anh Pham, Tianshu Li, Huy-Viet Nguyen, Sadasivan Shankar, François Gygi and Giulia Galli
Appl. Phys. Lett. 102, 241603 (2013)
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Electronic structure of the solvated chloride anion from first principles molecular dynamics
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Cui Zhang, Tuan Anh Pham, François Gygi and Giulia Galli
J. Chem. Phys. Comm. 138, 181102 (2013)
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Ice nucleation at the nanoscale probes no man's land
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Tianshu Li, Davide Donadio and Giulia Galli
Nature Commun. 4, 1887 (2013)
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GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
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Tuan Anh Pham, Huy-Viet Nguyen, Dario Rocca and Giulia Galli
Phys. Rev. B 87, 155148 (2013)
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A closer look at supercritical water
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Giulia Galli and Ding Pan
Proc. Natl. Acad. Sci. USA 110, 6250 (2013)
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Spectral representation analysis of dielectric screening in solids and molecules
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Amandeep Kaur, Erik R. Ylvisaker, Deyu Lu, Tuan Anh Pham, Giulia Galli and Warren E. Pickett
Phys. Rev. B 87, 155144 (2013)
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Optical properties of tungsten trioxide from first principles
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Yuan Ping, Dario Rocca and Giulia Galli
Phys. Rev. B 87, 165203 (2013)
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Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study
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Márton Vörös, Dario Rocca, Giulia Galli, Gergely T. Zimanyi and Adam Gali
Phys. Rev. B 87, 155402 (2013)
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Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth
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Ding Pan, Leonardo Spanu, Brandon Harrison, Dimitri A. Sverjensky and Giulia Galli
Proc. Natl. Acad. Sci. USA 110, 6646 (2013) [PNAS highlight] [DCO highlight] [Sciencedaily highlight] [PNAS commentary] [UCDavis highlight]
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β-rhombohedral boron: at the crossroads of the chemistry of boron and the physics of frustration
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Tadashi Ogitsu, Eric Schwegler and Giulia Galli
Chem. Rev. 113 (5), 3425 (2013) [highlight]
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Combined Theoretical and Experimental Study of Band-Edge Control of Si Through Surface Functionalization
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Yan Li, Leslie E. O’Leary, Nathan S. Lewis and Giulia Galli
J. Phys. Chem. C 117, 5188 (2013)
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Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
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Yuan Ping, Dario Rocca and Giulia Galli
Chem Soc. Rev. 42, 2437 (2013)
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Dimensionality and heat transport in Si-Ge superlattices
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Ivana Savic, Davide Donadio, François Gygi and Giulia Galli
Appl. Phys. Lett. 102, 073113 (2013)
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High pressure core structures of Si nanoparticles for solar energy conversion
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Stefan Wippermann, Márton Vörös, Dario Rocca, Adam Gali, Gergely Zimanyi and Giulia Galli
Phys. Rev. Lett. 110, 046804 (2013) [highlight]
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Tungsten Oxide Clathrates for Water Oxidation: a First Principles Study
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Yuan Ping, Yan Li, François Gygi and Giulia Galli
Chem. Mater. 24(21), 4252-4260 (2012)
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Thermally Stable N2-intercalated WO3 Photoanodes for Water Oxidation
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Qixi Mi, Yuan Ping, Yan Li, Bingfei Cao, Bruce S. Brunschwig, Peter G. Khalifah, Giulia Galli, Harry B. Gray, and Nathan S. Lewis
J. Am. Chem. Soc. 134(44), 18318-18324 (2012)
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Lattice Thermal Conductivity of Semiconducting Bulk Materials: Atomistic Simulations
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Yuping He, Ivana Savic, Davide Donadio and Giulia Galli
Phys. Chem. Chem. Phys. 14, 16209-16222 (2012)
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Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy
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Heather J. Kulik, Eric Schwegler and Giulia Galli
J. Phys. Chem. Lett. 3(18), 2653-2658 (2012)
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First Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface
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Tuan Anh Pham, Patrick Huang, Eric Schwegler and Giulia Galli
J. Phys. Chem. A 116, 9255 (2012)
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Solvation Properties of Microhydrated Sulfate Anion Clusters: Insights From Ab Initio Calculations
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Quan Wan, Leonardo Spanu and Giulia Galli
J. Phys. Chem. B 116, 9460 (2012)
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Dispersion of Single Walled Carbon Nanotubes in Amidine Solvents
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Soumendra N. Barman, Ding Pan, Michael Vosgueritchian, Arjan P. Zoombelt, Giulia Galli and Zhenan Bao
Nanotechnology 23, 344011 (2012)
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Microscopic origin of the reduced thermal conductivity of silicon nanowires
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Yuping He and Giulia Galli
Phys. Rev. Lett. 108, 215901 (2012)
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Vibrational Properties of Alkyl Monolayers on Si(111) Surfaces: predictions from ab-initio calculations
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Yan Li and Giulia Galli
Appl. Phys. Lett. 100, 071605 (2012)
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Dispersion interactions and vibrational effects in ice as a function of pressure: A first principles study
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Eamonn D. Murray and Giulia Galli
Phys. Rev. Lett. 108, 105502 (2012)
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Improving accuracy and efficiency of calculations of photoemission spectra within many-body perturbation theory
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Huy-Viet Nguyen, Tuan Anh Pham, Dario Rocca and Giulia Galli
Phys. Rev. B 85, 081101(R) (2012)
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Ab initio calculations of absorption spectra of semiconducting nanowires within many-body perturbation theory
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Yuan Ping, Dario Rocca, Deyu Lu and Giulia Galli
Phys. Rev. B 85, 035316 (2012)
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Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems
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Dario Rocca, Yuan Ping, Ralph Gebauer and Giulia Galli
Phys. Rev. B 85, 045116 (2012)
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A block variational procedure for the iterative diagonalization of non-Hermitian random-phase approximation matrices
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Dario Rocca, Zhaojun Bai, Ren-Cang Li and Giulia Galli
J. Chem. Phys. 136, 034111 (2012)
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Tailored nanoheterojunctions for optimized light emission
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Tianshu Li, François Gygi and Giulia Galli
Phys. Rev. Lett. 107, 206805 (2011)
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Homogeneous ice nucleation from supercooled water
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Tianshu Li, Davide Donadio, Giovanna Russo and Giulia Galli
Phys. Chem. Chem. Phys. 13, 19807-19813 (2011)
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Entropy of Liquid Water from Ab-initio Molecular Dynamics
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Cui Zhang, Leonardo Spanu and Giulia Galli
J. Phys. Chem. B 115, 14190-14195 (2011)
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Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
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Cui Zhang, Jun Wu, Giulia Galli and François Gygi
J. Chem. Theory Comput. 7, 3054-3061 (2011)
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Morphology and Temperature Dependence of The Thermal Conductivity of Nanoporous SiGe
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Yuping He, Davide Donadio and Giulia Galli
Nano Lett. 11, 3608-3611 (2011)
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Selective dispersion of high purity semiconducting single walled carbon nanotubes with regioregular poly(3-alkylthiophene)s
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Hang Woo Lee, Yeohoon Yoon, Steve Park, Joon Hak Oh, Sanghyun Hong, Luckshitha S. Liyanage, Huiliang Wang, Satoshi Morishita, Nishant Patil, Young Jun Park, Jong Jin Park, Andrew Spakowitz, Giulia Galli, François Gygi, Philip H.-S. Wong, Jeffrey B.-H. Tok, Jong Min Kim, Zhenan Bao
Nature Commun. 2, 541 (2011)
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Microscopic modeling of the dielectric properties of silicon nitride
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Tuan Anh Pham, Tianshu Li, Sadasivan Shankar, François Gygi and Giulia Galli
Phys. Rev. B 84, 045308 (2011)
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Stability of Hydrocarbons at Deep Earth Pressures and Temperatures
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Leonardo Spanu, Davide Donadio, Detlef Hohl, Eric Schwegler and Giulia Galli
Proc. Natl. Acad. Sci. USA 108, 6843 (2011) [highlight1] [highlight2] [highlight3] [highlight4] [highlight5]
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Heat Transport in Amorphous Silicon: Interplay Between Morphology and Disorder
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Yuping He, Davide Donadio and Giulia Galli
Appl. Phys.Lett. 98, 144101 (2011)
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First Principles Simulation of the Infrared Spectrum of Liquid Water using Hybrid Density Functionals
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Cui Zhang, Davide Donadio, François Gygi and Giulia Galli
J. Chem. Theory Comput. 7, 1443 (2011)
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Thermal Transport in Nanoporous Silicon: Interplay between disorder at the mesoscopic and the atomic scale
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Yuping He, Davide Donadio, Joo-Hyoung Lee, Jeffrey C. Grossman and Giulia Galli
ACS Nano 5, 1839 (2011)
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The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers
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Ryan P. Steele , Robert A. DiStasio Jr., Martin Head-Gordon, Yan Li and Giulia Galli
Phys. Chem. Chem. Phys. 12, 82 (2010)
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Silicon stops heat in its tracks
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Giulia Galli and Davide Donadio
Nat. Nanotech. 5, 701 (2010)
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Power series expansion of the RPA correlation energy: The role of the third- and higher-order contributions
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Deyu Lu, Huy-Viet Nguyen and Giulia Galli
J. Chem. Phys. 133, 154110 (2010)
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Ab initio calculations of optical absorption spectra: Solution of the Bethe-Salpeter equation within density matrix perturbation theory
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Dario Rocca, Deyu Lu, and Giulia Galli
J. Chem. Phys. 133, 164109 (2010) [highlight]
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First-principles study of electronic and vibrational properties of BaHfN2
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Amandeep Kaur, Erik R. Yivisaker, Yan Li, Giulia Galli and Warren Pickett
Phys. Rev. B. 85, 155125 (2010)
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Ab initio investigation of the melting line of nitrogen at high pressure
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Davide Donadio, Leonardo Spanu, Ivan Duchemin, François Gygi and Giulia Galli
Phys. Rev. B 82, 020102(R) (2010)
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Electronic and Spectroscopic Properties of the Hydrogen-Terminated Si(111) Surface from Ab-Initio Calculations
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Yan Li and Giulia Galli
Phys. Rev. B 82, 045321 (2010)
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Local Effects in the X-ray Absorption Spectrum of Salt Water
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Heather J. Kulik, Nicola Marzari, Alfredo A. Correa, David Prendergast, Eric Schwegler, and Giulia Galli
J. Phys. Chem. B 114, 9594 (2010)
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Structural and Electronic Properties of the Methyl-Terminated Si(111) Surface
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Antonio Aliano, Yan Li, Giancarlo Cicero and Giulia Galli
J. Phys. Chem. C 11, 11898 (2010)
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Cluster expansion and optimization of thermal conductivity in SiGe nanowires
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Maria K. Y. Chan, John Reed, Davide Donadio, Tim K. Mueller, Y. Shirley Meng, Giulia Galli and Gerbrand Ceder
Phys. Rev. B 81, 174303 (2010)
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First Principle Analysis of the IR Stretching Band of Liquid Water
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Cui Zhang, Davide Donadio and Giulia Galli
J. Phys. Chem. Lett. 1, 1398 (2010)
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Emerging Photoluminescence in Monolayer MoS2
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Andrea Splendiani, Liang Sun, Yuanbo Zhang, Tianshu Li, Jonghwan Kim, Chi-Yung Chim, Giulia Galli and Feng Wang
Nano Lett. 10, 1271 (2010)
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Temperature dependence of the thermal conductivity of thin silicon nanowires
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Davide Donadio and Giulia Galli
Nano Lett. 10, 847 (2010)
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First-principles investigations of the dielectric properties of crystalline and amorphous Si3N4 thin films
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Tuan Anh Pham, Tianshu Li, Sadasivan Shankar, François Gygi and Giulia Galli
Appl. Phys. Lett. 96, 062902 (2010)
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A first-principles study of weakly bound molecules using exact exchange and the Random Phase Approximation
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Huy-Viet Nguyen and Giulia Galli
J. Chem .Phys 132, 044109 (2010)
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Van der Waals interactions in molecular assemblies from first-principles calculations
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Yan Li, Deyu Lu, Huy-Viet Nguyen and Giulia Galli
J. Phys. Chem. A 114, 1944-1952 (2010)
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Geometrical frustration in an elemental solid: An Ising model to explain the defect structure of rhombohedral β-boron
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Tadashi Ogitsu, François Gygi, John Reed, Masafumi Udagawa, Yukitoshi Motome, Eric Schwegler and Giulia Galli
Phys. Rev. B 81, 020102(R) (2010) [highlight1] [highlight2]
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Ab initio calculation of van der Waals bonded molecular crystals
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Deyu Lu, Yan Li, Dario Rocca and Giulia Galli
Phys. Rev. Lett. 102, 206411 (2009)
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Nature and strength of interlayer binding in graphite
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Leonardo Spanu, Sandro Sorella and Giulia Galli
Phys. Rev. Lett. 103, 196401 (2009)
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High energy excitations in silicon nanoparticles
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Adam Gali, Márton Vörös, Dario Rocca, Gergely Zimanyi and Giulia Galli
Nano Lett. 9, 3780 (2009)
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Surface induced crystallization in supercooled tetrahedral liquids
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Tianshu Li, Davide Donadio, Luca M. Ghiringhelli and Giulia Galli
Nat. Mat. 8, 726 (2009) [highlight]
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Atomistic simulations of heat transport in silicon nanowires
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Davide Donadio and Giulia Galli
Phys. Rev. Lett. 102, 195901 (2009) [highlight]
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Structure, stability and electronic properties of nanodiamonds
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Giulia Galli
Springer Series on “Carbon materials: Chemistry and Physics, V3” (series Editors: L.Colombo and Annalisa Fasolino), 2010, pages 37-55
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Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon
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Tianshu Li, Davide Donadio and Giulia Galli
J. Chem. Phys. 131, 224519 (2009)
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Iterative calculations of dielectric eigenvalue spectra
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Hugh F. Wilson, Deyu Lu, François Gygi, and Giulia Galli
Phys. Rev. B. 79, 245106 (2009)
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Theoretical investigation of methane under pressure
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Leonardo Spanu, Davide Donadio, Detlef Hohl and Giulia Galli
J. Chem. Phys. 130, 164520 (2009)
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Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings
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Patrick Huang, Eric Schwegler and Giulia Galli
J. Phys. Chem. C 113, 8696 (2009)
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Electronic effects in the IR spectrum of water under confinement
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Davide Donadio, Giancarlo Cicero, Eric Schwegler, Manu Sharma and Giulia Galli
J. Phys. Chem. B. 113, 4170 (2009)
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Imperfect crystal and unusual semi-conductor: Boron,a frustrated element
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Tadashi Ogitsu, Francois Gygi, John Reed, Yukitoshi Motome, Eric Schwegler and Giulia Galli
J. Amer. Chem. Soc. 131, 1903 (2009)
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Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111)
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Yan Li, Deyu Lu and Giulia Galli
J. Chem. Theory Comput. 5, 881, (2009)
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Nanoporous Si as an efficient thermoelectric material
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Joo-Hyoung Lee, Giulia Galli and Jeffrey C. Grossman
Nano Lett. 8, 3750 (2008)
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Melting of ice under pressure
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Eric Schwegler, Manu Sharma, François Gygi and Giulia Galli
Proc. Natl. Acad. Sci. USA 105, 14779 (2008)
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Probing properties of water under confinement: Infrared spectra
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Manu Sharma, Davide Donadio, Eric Schwegler and Giulia Galli
Nano Lett. 8, 2959 (2008)
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Efficient iterative methods for the calculation of dielectric matrices
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Hugh F. Wilson, François Gygi and Giulia Galli
Phys. Rev. B 78, 113303 (2008)
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Electronic Structure of Thiol-Covered Gold Nanoparticles: Au102(MBA)44
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Yan Li, Giulia Galli and François Gygi
ACS Nano 2, 1896 (2008)
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Role of dipolar correlations in the infrared spectra of water and ice
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Wei Chen, Manu Sharma, Raffaele Resta, Giulia Galli and Roberto Car
Phys. Rev. B 77, 245114 (2008)
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Effect of Nitrogen on the Stability of Silicon Nanocrystals Produced by Decomposition of Alkyl Silanes
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Natalia Zaitseva, Sebastien Hamel, Zu Rong Dai, Cheng Saw, Andrew Williamson and Giulia Galli
J.Phys. Chem. C 112, 3585 (2008)
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Dielectric properties of ice and liquid water from first principle calculations
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Deyu Lu, François Gygi and Giulia Galli
Phys. Rev. Lett. 100, 147601 (2008)
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Atomistic design of thermoelectric properties of silicon nanowires
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Trinh T.M. Vo, Andrew J. Williamson, Vincenzo Lordi and Giulia Galli
Nano Lett. 8, 1111 (2008)
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Microscopic Characterization of the Interface between Aromatic Isocyanides and Au(111): a First-Principles Investigation
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Yan Li, Deyu Lu, Sally. A. Swanson, J. Campbell Scott and Giulia Galli
J. Phys. Chem. C 112, 6413 (2008)
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First principles and classical molecular dynamics simulations of solvated benzene
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Markus Allesch, Felice C. Lightstone, Eric Schwegler, and Giulia Galli
J. Chem. Phys. 128, 014501 (2008)
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Water confined in nanotubes and between graphene sheets: a first principle study
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Giancarlo Cicero, Jeffrey C. Grossman, Eric Schwegler, François Gygi and Giulia Galli
J. Amer. Chem. Soc. 130, 1871 (2008)
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First-principles calculations of the dielectric properties of Si nanostructures
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Sebastien Hamel, Hugh Wilson, Andrew Williamson, François Gygi, Daniel Wack, Ed Ratner and Giulia Galli
Appl. Phys. Lett. 92, 043115 (2008)
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Structure of Hydrophobic Hydration of Benzene and Hexafluorobenzene from First Principles
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Markus Allesch, Eric Schwegler, and Giulia Galli
J. Phys. Chem. B 111, 1081-1089 (2007)
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Surface Structure of CdSe Nanorods Revealed by Combined X-ray Absorption Fine Structure Measurements and ab Initio Calculations
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Deborah M. Aruguete, Matthew A. Marcus, Liang-shi Li, Andrew Williamson, Sirine Fakra, François Gygi, Giulia A. Galli, and A. Paul Alivisatos
J. Phys. Chem. C 111, 75-79 (2007)
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Light Emission from Silicon-Rich Nitride Nanostructures
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Luca Dal Negro, Rui Li, Joseph Warga, Selcuk Yerci, Soumendra Basu, Sebastien Hamel, and Giulia Galli
Silicon Nanophotonics - Basic Principles, Present Status and Perspectives, Pan Stanford Publishing (2007)
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Thermal Conductivity of Isolated and Interacting Carbon Nanotubes: Comparing Results from Molecular Dynamics and the Boltzmann Transport Equation
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Davide Donadio and Giulia Galli
Phys. Rev. Lett. 99, 255502 (2007)
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Single functional group interactions with individual carbon nanotubes
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Raymond W. Friddle, Melburne C. Lemieux, Giancarlo Cicero, Alexander B. Artyukhin, Vladimir V. Tsukruk, Jeffrey C. Grossman, Giulia Galli, and Aleksandr Noy
Nature Nanotech. 2, 692 (2007)
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Dissecting hydrophobicity
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Giulia Galli
PNAS 104, 2557-2558 (2007)
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Lattice thermal conductivity of nanoporous Si: Molecular dynamics study
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J.-H. Lee, J. C. Grossman, J. Reed, and G. Galli
Appl. Phys. Lett. 91, 223110 (2007)
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Electronic structure calculations in a uniform magnetic field using periodic supercells
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Eunseok Lee, Wei Cai, and Giulia A. Galli
J. Comp. Phys. 226, 1310-1331 (2007)
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Electronic Properties of MoS2 Nanoparticles
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Tianshu Li and Giulia Galli
J. Phys. Chem. C 111, 16192-16196 (2007)
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Structural Characterization of Aldehyde-Terminated Self-Assembled Monolayers
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Alexandru Riposan, Yan Li, Yih Horng Tan, Giulia Galli, and Gang-yu Liu
J. Phys. Chem. A 111, 12727-12739 (2007)
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Wetting behavior of low-index cubic SiC surfaces
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Alessandra Catellani, Giancarlo Cicero, and Giulia Galli
J. Chem. Phys. 124, 024707 (2006)
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Adhesion of single functional groups to individual carbon nanotubes: Electronic effects probed by ab initio calculations
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Giancarlo Cicero, Jeffrey C. Grossmann, and Giulia Galli
Phys. Rev. B 74, 035425 (2006)
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Carbon under Extreme Conditions: Phase Boundaries and Electronic Properties from First-Principles Theory
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Alfredo A. Correa, Stanimir A. Bonev, and Giulia Galli
PNAS 103, 1204-1208 (2006)
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Light emission from silicon-rich nitride nanostructures
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Luca Dal Negro, Jae Hyung Yi, Lionel C. Kimerling, Sebastien Hamel, Andrew Williamson, and Giulia Galli
Appl. Phys. Lett. 88, 183103 (2006)
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Light-Emitting Silicon Nanocrystals and Photonic Structures in Silicon Nitride
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Luca Dal Negro, Jae Hyung Yi, Jurgen Michel, Lionel C. Kimerling, Sebastien Hamel, Andrew Williamson, and Giulia Galli
IEEE Journal of Selected Topics in Quantum Electronics 12, 1628 (2006)
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Synthesis, Characterization, and Modeling of Nitrogen-Passivated Colloidal and Thin Film Silicon Nanocrystals
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Luca Dal Negro, Sebastien Hamel, Natalia Zaitseva, Jae Hyung Yi, Andrew Williamson, Michael Stolfi, Jurgen Michel, Giulia Galli, and Lionel C. Kimerling
IEEE Journal of Selected Topics in Quantum Electronics 12, 1151 (2006)
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Light-emitting silicon-rich nitride systems and photonic structures
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L. Dal Negro, J.H.Yi, M. Hiltunen, J. Michel, L. C. Kimerling, S. Hamel, A. J. Williamson, G. Galli, T.-W. F. Chang, V. Sukhovatkin, and E. H. Sargent
J. Exp. Nanosci. 1, 29-50 (2006)
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X-ray Absorption Spectra Of Water From First Principles Calculations
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David Prendergast and Giulia Galli
Phys. Rev. Lett. 96, 215502 (2006)
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Size and Structure Dependence of Carbon Monoxide Chemisorption on Cobalt Clusters
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Fernando A. Reboredo and Giulia Galli
J. Phys. Chem. B 110, 7979-7984 (2006)
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First principles simulations of the structural and electronic properties of silicon nanowires
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T. Vo, A. J. Williamson, and G. Galli
Phys. Rev. B. 74, 045116 (2006)
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Water at a Hydrophilic Solid Surface Probed by Ab initio Molecular Dynamics: Inhomogeneous Thin Layers of Dense Fluid
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Giancarlo Cicero, Jeffrey C. Grossman, Alessandra Catellani, and Giulia Galli
J. Am. Chem. Soc. 127, 6831 (2005)
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Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study
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N. D. Drummond, A. J. Williamson, R. J. Needs, and G. Galli
Phys. Rev. Lett. 95, 096801 (2005)
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Optimized materials from first principles simulations: are we there yet?
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Giulia Galli and François Gygi
Journal of Physics: Conference Series 16, 220-232 (2005)
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Doping the undopable
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Giulia Galli
Nature 436, 32-33 (2005)
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Ab initio simulation in extreme conditions
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François Gygi and Giulia Galli
Mater. Today 8, 26-32 (2005)
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A Theoretical Study of Biotin Chemisorption on Si-SiC(001) Surfaces
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Yosuke Kanai, Giancarlo Cicero, Annabella Selloni, Roberto Car, and Giulia Galli
J. Phys. Chem. B 109, 13656-13662 (2005)
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A First-Principles Molecular Dynamics Study of Calcium in Water
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Felice C. Lightstone, Eric Schwegler, Markus Allesch, François Gygi, and Giulia Galli
Chem. Phys. Chem. 6, 1745-1749 (2005)
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Structural and Electronic Properties of Isolated Nanodiamonds: A Theoretical Perspective
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Jean-Yves Raty and Giulia Galli
Synthesis, Properties and Applications of Ultrananocrystalline Diamond, Edited by Dieter M. Gruen, Olga A. Shenderova, and Alexander Ya. Vul, NATO Science Series, Series II: Mathematics, Physics and Chemistry – Vol. 192, 2005, pages 15-24
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The electronic structure of liquid water within density-functional theory
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David Prendergast, Jeffrey C. Grossman, and Giulia Galli
J. Chem. Phys. 123, 014501 (2005)
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First principle study of nanodiamond optical and electronic properties
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Jean-Yves Raty and Giulia Galli
Comp. Phys. Comm. 169, 14-19 (2005)
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Growth of Carbon Nanotubes on Metal Nanoparticles: A Microscopic Mechanism from Ab Initio Molecular Dynamics Simulations
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Jean-Yves Raty, François Gygi, and Giulia Galli
Phys. Rev. Lett. 95, 096103 (2005)
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Theory of Alkyl-Terminated Silicon Quantum Dots
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Fernando A. Reboredo and G. Galli
J. Phys. Chem. B 109, 1072-1078 (2005)
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Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations
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P. Umari, A. J. Willamson, Giulia Galli, and Nicola Marzari
Phys. Rev. Lett. 85, 207602 (2005)
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A first principles simulation of rigid water
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Markus Allesch, Eric Schwegler, François Gygi, and Giulia Galli
J. Chem. Phys. 120, 5192 (2004)
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Experimental and theoretical electronic structure determination of the β-SiC(001)c(4x2) surface reconstruction
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V. Yu. Aristov, P. Soukiassian, A. Catellani, R. Di Felice, and G. Galli
Phys. Rev. B 69, 245326 (2004)
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A quantum fluid of metallic hydrogen suggested by first-principles calculations
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Stanimir A. Bonev, Eric Schwegler, Tadashi Ogitsu, and Giulia Galli
Nature 431, 669 (2004)
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Ab initio simulations of dense liquid deuterium: Comparison with gas gun shock wave experiments
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Stanimir A. Bonev, Burkhard Militzer, and Giulia Galli
Phys. Rev. B 69, 014101 (2004)
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Ab Initio Calculations in a Uniform Magnetic Field Using Periodic Supercells
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Wei Cai and Giulia Galli
Phys. Rev. Lett. 92, 186402 (2004)
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Interaction of Water Molecules with SiC(001) Surfaces
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Giancarlo Cicero, Alessandra Catellani, and Giulia Galli
J. Phys. Chem. B 108, 16518-16524 (2004)
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Atomic Control of Water Interaction with Biocompatible Surfaces: The Case of SiC(001)
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Giancarlo Cicero, Alessandra Catellani, and Giulia Galli
Phys. Rev. Lett. 93, 016102 (2004)
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Optical properties of passivated silicon nanoclusters: The role of synthesis
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Erik W. Draeger, Jeffrey C. Grossman, Andrew J. Williamson, and Giulia Galli
J. Chem. Phys. 120, 10807 (2004)
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Quantum Simulations as a Tool for Predictive Nanoscience
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Giulia Galli and François Gygi
Handbook of Materials Modeling, pp 2701-2706, Springer, 2004
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Solution Synthesis of Germanium Nanocrystals: Success and Open Challenges
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Daniele Gerion, Natalia Zaitseva, Cheng Saw, Maria Francesca Casula, Sirine Fakra, Tony Van Buuren, and Giulia Galli
Nano Lett. 4, 597-602 (2004)
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Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
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Eric Schwegler, Jeffrey C. Grossman, François Gygi, and Giulia Galli
J. Chem. Phys. 121, 5400 (2004)
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Quantum and Classical Molecular Dynamics Simulations of Hydrophobic Hydration Structure around Small Solutes
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Jeffrey C. Grossman, Eric Schwegler, and G. Galli
J. Phys. Chem. B 108, 15865-15872 (2004)
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Insulator to metal transition in fluid deuterium
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Randolph Q. Hood and Giulia Galli
J. Chem. Phys. 120, 5691 (2004)
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Early chemistry in hot and dense nitromethane: Molecular dynamics simulations
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M. Riad Manaa, Evan J. Reed, Laurence E. Fried, Giulia Galli, and François Gygi
J. Chem. Phys. 120, 10146 (2004)
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Optical Properties of Silicon Clusters in the Presence of Water: A First Principles Theoretical Analysis
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David Prendergast,* Jeffrey C. Grossman, Andrew J. Williamson, Jean-Luc Fattebert, and Giulia Galli
J. Am. Chem. Soc. 126, 13827-13837 (2004)
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The Effect of Organic Ligand Binding on the Growth of CdSe Nanoparticles Probed by Ab Initio Calculations
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Aaron Puzder, Andrew J. Williamson, Natalia Zaitseva, Liberato Manna, A. Paul Alivisatos, and Giulia Galli
Nano Lett. 4, 2361-2365 (2004)
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Self-Healing of CdSe Nanocrystals: First-Principles Calculations
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Aaron Puzder, A. J. Williamson, François Gygi, and Giulia Galli
Phys. Rev. Lett. 92, 217401 (2004)
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Nanodiamonds
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Jean-Yves Raty and Giulia Galli
Dekker Encyclopedia of Nanoscience and Nanotechnology, Third Edition, Editor: Sergey Edward Lyshevski, 2004
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Computational Engineering of the Stability and Optical Gaps of SiC Quantum Dots
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Fernando A. Reboredo, Laurent Pizzagalli, and Giulia Galli
Nano Lett. 4, 801-804 (2004)
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Towards an assessment of the accuracy of density functional theory for first principles simulations of water
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Jeffrey C. Grossman, Eric Schwegler, Erik W. Draeger, François Gygi, and Giulia Galli
J. Chem. Phys. 120, 300 (2004)
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Chemisorption on semiconductor nanocomposites: A mechanism for hydrogen storage
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A.J. Williamson, F.A. Reboredo, and G. Galli
Appl. Phys. Lett. 85, 2917 (2004)
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Probing the Electronic Density of States of Germanium Nanoparticles: A Method for Determining Atomic Structure
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A. J. Williamson, C. Bostedt, T. van Buuren, T. M. Willey, L. J. Terminello, L. Pizzagalli, and G. Galli
Nano Lett. 4, 1041-1045 (2004)
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Structure and Bonding of Dense Liquid Oxygen from First Principles Simulations
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Burkhard Militzer, François Gygi, and Giulia Galli
Phys. Rev. Lett. 91, 265503 (2003)
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Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation
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Lorin X. Benedict, Aaron Puzder, Andrew J. Williamson, Jeffrey C. Grossman, Giulia Galli, and John E. Klepeis
Phys. Rev. B 68, 085310 (2003)
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High-Pressure Molecular Phases of Solid Carbon Dioxide
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S. A. Bonev, F. Gygi, T. Ogitsu, and G. Galli
Phys. Rev. Lett. 91, 065501 (2003)
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Influence of Synthesis Conditions on the Structural and Optical Properties of Passivated Silicon Nanoclusters
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Erik W. Draeger, Jeffrey C. Grossman, Andrew J. Williamson, and Giulia Galli
Phys. Rev. B 90, 167402 (2003)
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Synthesis dynamics of passivated silicon nanoclusters
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Erik W. Draeger, Jeffrey C. Grossman, Andrew J. Williamson, and Giulia Galli
Phys. Stat. Sol. (b) 239, 11-18 (2003)
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Hydrogen Falls into Line
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Richard M. Martin and Giulia Galli
Nature 423, 595-596 (2003)
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Melting of Lithium Hydride under Pressure
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Tadashi Ogitsu, Eric Schwegler, François Gygi, and Giulia Galli
Phys. Rev. Lett. 91, 175502 (2003)
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Computational Studies of the Optical Emission of Silicon Nanocrystals
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Aaron Puzder, Andrew J. Williamson, Jeffrey C. Grossman, and Giulia Galli
J. Am. Chem. Soc. 125, 2786–2791 (2003)
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Structural Stability and Optical Properties of Nanomaterials with Reconstructed Surfaces
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Aaron Puzder, A. J. Williamson, F. A. Reboredo, and Giulia Galli
Phys. Rev. Lett. 91, 157405 (2003)
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Ultradispersity of Diamond at the Nanoscale
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Jean-Yves Raty and Giulia Galli
Nat. Mater. 2, 792-795 (2003)
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Quantum Confinement and Fullerenelike Surface Reconstructions in Nanodiamonds
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Jean-Yves Raty, Giulia Galli, C. Bostedt, Tony W. van Buuren, and Louis J. Terminello
Phys. Rev. B 90, 037401 (2003)
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Optically Activated Functionalization Reactions in Si Quantum Dots
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Fernando A. Reboredo, Eric Schwegler, and Giulia Galli
J. Am. Chem. Soc. 125, 15243–15249 (2003)
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Polaron formation and symmetry breaking
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L. Zuppiroli, A. Bieber, D. Michoud, G. Galli, F. Gygi, M.N. Bussac, J.J. Andre
Chem. Phys. Lett. 374, 7-12 (2003)
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Si and H Adsorption on the Silicon Terminated β-SiC(001) Surface: an Ab Initio Study
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Alessandra Catellani, Laurent Pizzagalli, and Giulia Galli
Mater. Sci. Eng. B 96, 132-136 (2002)
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Theoretical studies of silicon carbide surfaces
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Alessandra Catellani and Giulia Galli
Prog. Surf. Sci. 69, 101-124 (2002)
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Future directions in solid state chemistry: report of the NSF-sponsored workshop
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Robert J. Cava, Francis J. DiSalvo, Louis E. Brus, Kim R. Dunbar, Christopher B. Gorman, Sossina M. Haile, Leonard V Interrante, Janice L Musfeldt, Alexandra Navrotsky, Ralph G. Nuzzo, Warren E. Pickett, Angus P. Wilkinson, Channing Ahn, James W. Allen, Peter C. Burns, Gerdrand Ceder, Christopher E.D. Chidsey, William Clegg, Eugenio Coronado, Hongjie Dai, Michael W. Deem, Bruce S. Dunn, Giulia Galli, Allan J. Jacobson, Mercouri Kanatzidis, Wenbin Lin, Arumugam Manthiram, Milan Mrksich, David Norris, Arthur J. Nozik, Xiaogang Peng, Claudia Rawn, Debra Rolison, David J. Singh, Brian H. Toby, Sarah Tolbert, Ulrich B. Wiesner, Patrick M. Woodward, Peidong Yang
Prog. Solid State Chem. 30, 1-101 (2002)
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Electronic Excitations and the Compressibility of Deuterium
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François Gygi and Giulia Galli
Phys. Rev. B 65, 220102 (2002)
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Surface Reconstruction Effects on Atomic Properties of Nanoparticles
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Laurent Pizzagalli and Giulia Galli
Mater. Sci. Eng. B 96, 86-89 (2002)
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Surface Control of Optical Properties in Silicon Nanoclusters
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Aaron Puzder, A. J. Williamson, Jeffrey C. Grossman, and Giulia Galli
J. Chem. Phys. 117, 6721 (2002)
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Passivation Effects of Silicon Nanoclusters
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Aaron Puzder, A.J. Williamson, Jeffrey C. Grossman, and Giulia Galli
Mater. Sci. Eng. B 96, 80-85 (2002)
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Surface Chemistry of Silicon Nanoclusters
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Aaron Puzder, A. J. Williamson, Jeffrey C. Grossman, and Giulia Galli
Phys. Rev. Lett. 88, 097401 (2002)
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Simulation of Semiconductor Nanostructures
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Aaron Puzder, A. J. Williamson, Jeffrey C. Grossman, and Giulia Galli
Phys. Stat. Sol. (b) 233, 39-48 (2002)
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Quantum Monte Carlo Calculations of Nanostructure Optical Gaps: Application to Silicon Quantum Dots
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Andrew J. Williamson, Jeffrey C. Grossman, Randolph Q. Hood, Aaron Puzder, and Giulia Galli
Phys. Rev. Lett. 89, 196803 (2002)
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Liquid-Liquid Phase Transition in Elemental Carbon: A First-Principles Investigation
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Christine J. Wu, James N. Glosli, Giulia Galli, and Francis H. Ree
Phys. Rev. Lett. 89, 135701 (2002)
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