Publications

GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
	Victor Wen-zhe Yu, Yu Jin, Giulia Galli, and Marco Govoni J. Chem. Theory Comput. Accepted (2024).
Theory of excitons in colloidal semiconductor nanoplatelets
	Sergio Mazzotti, Michael U. Mühlematter, Giulia Galli, and David J. Norris Phys. Rev. B Accepted (2024).
Hydrogen-induced Topotactic Phase Transformations of Cobaltite Thin Films
	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 128, 17124–17133 (2024).
Effects of solvation and temperature on the energetics of BiVO4 surfaces with varying composition for solar water splitting
	Giacomo Melani, Wennie Wang, Francois Gygi, Kyoung-Shin Choi, and Giulia Galli ACS Energy Lett. 9, 5166-5171 (2024).
An NV-center in magnesium oxide as a spin qubit for hybrid quantum technologies
	Vrindaa Somjit, Joel Davidsson, Yu Jin, and Giulia Galli Submitted (2024). arXiv:2409.00246
Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
	Benchen Huang, Yi-Ting Chen, Brajesh Gupt, Martin Suchara, Anh Tran, Sam McArdle, and Giulia Galli Phys. Rev. Research 6, 043063 (2024).
Quantum spin probe of single charge dynamics
	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).
Mesomeric control of the optoelectronic properties of polymerized small molecule acceptors
	Diego Sorbelli, Yilei Wu, Zhenan Bao, and Giulia Galli J. Mater. Chem. A 12, 25837-25849 (2024).
First-principle investigation of near-field energy transfer between localized quantum emitters in solids
	Swarnabha Chattaraj, Supratik Guha, and Giulia Galli Phys. Rev. Research 6, 033170 (2024). Editors' Suggestion.
Polarization-dependent photoluminescence of Ce-implanted MgO and MgAl2O4
	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).
Nuclear Quantum Effects on the Electronic Structure of Water and Ice
	Margaret Berrens, Arpan Kundu, Marcos F. Calegari Andrade, Tuan Anh Pham, Giulia Galli, and Davide Donadio J. Phys. Chem. Lett. 15, 6818–6825 (2024).
Coherent Erbium Spin Defects in Colloidal Nanocrystal Hosts
	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).
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
	Y. Alexeev, ... , G. Galli, B. Huang, V. W. Yu et al. Future Gener. Comput. Syst. 160, 666–710 (2024).
Decoherence of solid-state spin qubits: a computational perspective
	Mykyta Onizhuk and Giulia Galli Submitted (2024). arXiv:2405.18535.
Understanding central spin decoherence due to interacting dissipative spin baths
	Mykyta Onizhuk, Yu-Xin Wang, Jonah Nagura, Aashish A. Clerk, and Giulia Galli Phys. Rev. Lett. 132, 250401 (2024).
Temperature dependent spin-phonon coupling of boron-vacancy centers in hexagonal boron nitride
	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.
Discovery of Atomic Clock-Like Spin Defects in Simple Oxides from First Principles
	Joel Davidsson, Mykyta Onizhuk, Christian Vorwerk, and Giulia Galli Nat. Commun. 15, 4812 (2024).
Atomic optical antennas in solids
	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. 18, 1113–1120 (2024). Highlight: Nat. Photon. News & Views - S. Castelletto and M. Agio Nat. Photon. 18, 1004–1005 (2024).
Charge state and entropic effects affecting the formation and dynamics of divacancies in 3C-SiC
	Cunzhi Zhang, Francois Gygi, and Giulia Galli Phys. Rev. Mater. 8, 046201 (2024).
Self-Trapped Excitons in Metal-Halide Perovskites Investigated by Time-Dependent Density Functional Theory
	Yu Jin,* Mariami Rusishvili,* Marco Govoni, and Giulia Galli (*equal contribution) J. Phys. Chem. Lett. 15, 3229–3237 (2024).
Imaging the Meissner effect in hydride superconductors using quantum sensors
	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). Highlight: Nature News & Views - Kin On Ho and Sen Yang Nature 627, 45-46 (2024).
Guiding diamond spin qubit growth with computational methods
	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).
Tuning polymer-backbone coplanarity and conformational order to achieve high-performance printed all-polymer solar cells
	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).
Metallic Interface between Two Insulating Phases of La1-xSrxCoO3-δ
	Shenli Zhang and Giulia Galli Chem. Mater. 36, 2096–2105 (2024).
Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-vacancy Center in Diamond
	Arpan Kundu and Giulia Galli J. Phys. Chem. Lett. 15, 802-810 (2024).
Donor-Acceptor Pairs in Wide-Bandgap Semiconductors for Quantum Technology Applications
	Anil Bilgin, Ian Hammock, Jeremy Estes, Yu Jin, Hannes Bernien, Alexander High, and Giulia Galli npj Comput. Mater. 10, 7 (2024).
Raman Spectra of Electrified Si-Water Interfaces: First Principles Simulations
	Zifan Ye, Francois Gygi, and Giulia Galli J. Phys. Chem. Lett. 15, 51-68 (2024).

First-principles investigation of near surface divacancies in silicon carbide
	Yizhi Zhu, Victor Wen-zhe Yu, and Giulia Galli Nano Lett. 23, 11453–11460 (2023).
Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO4(010)/FeOOH Photoanodes
	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).
Oxidation Chemistry of Bicarbonate and Peroxybicarbonate: Implications for Carbonate Management in Energy Storage
	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).
Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
	Yu Jin, Victor Wen-zhe Yu, Marco Govoni, Andrew C. Xu, and Giulia Galli J. Chem. Theory Comput. 19, 8689–8705 (2023).
Bath-limited dynamics of nuclear spins in solid-state spin platforms
	Mykyta Onizhuk and Giulia Galli Phys. Rev. B 108, 075306 (2023).
Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange
	Jiawei Zhan, Marco Govoni, and Giulia Galli J. Chem. Theory Comput. 19, 5851–5862 (2023).
Roadmap on Electronic Structure Codes in the Exascale Era
	V. Gavini, ... , G. Galli, M. Govoni, F. Gygi et al. Modelling Simul. Mater. Sci. Eng. 31, 063301 (2023).
Microwave-based quantum control and coherence protection of tin-vacancy spin qubits in a strain-tuned diamond membrane heterostructure
	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).
Tunable ferroelectricity in oxygen-deficient perovskites
	Yongjin Shin and Giulia Galli npj Comput. Mater. 9, 218 (2023).
Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding
	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).
Thermal Conductivity of Water at Extreme Conditions
	Cunzhi Zhang*, Marcello Puligheddu*, Linfeng Zhang, Roberto Car, and Giulia Galli (*equal contribution) J. Phys. Chem. B 127, 7011–7017 (2023).
Quantum Vibronic Effects on the Electronic Properties of Molecular Crystals
	Arpan Kundu and Giulia Galli J. Chem. Theory Comput. 19, 4011–4022 (2023).
Engineering the formation of spin-defects from first principles
	Cunzhi Zhang, Francois Gygi, and Giulia Galli Nat. Commun. 14, 5985 (2023).
Detecting spin bath polarization with quantum quench phase shifts of single spins in diamond
	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).
Disentangling photoexcitation and photoluminescence processes in defective MgO
	Christian Vorwerk and Giulia Galli Phys. Rev. Mater. 7, 033801 (2023).
Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
	Benchen Huang, Nan Sheng, Marco Govoni, and Giulia Galli J. Chem. Theory Comput. 19, 1487–1498 (2023).
Interplay of molecular dynamics and radiative decay of a TADF emitter in a glass-forming liquid
	John R. Swartzfager, Gary Chen, Tommaso Francese, Giulia Galli, and John B. Asbury Phys. Chem. Chem. Phys. 25, 3151-3159 (2023).

The influence of excess electrons on water adsorption on the BiVO4 (010) surface
	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).
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond
	Yu Jin, Marco Govoni, and Giulia Galli npj Comput. Mater. 8, 238 (2022).
Influence of nuclear quantum effects on the electronic properties of amorphous carbon
	Arpan Kundu, Yunxiang Song, and Giulia Galli PNAS 119 (31), e2203083119 (2022).
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).
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
	A. M. Teale, ... , G. Galli et al Phys. Chem. Chem. Phys. 24, 28700-28781 (2022).
Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
	Han Yang, Marco Govoni, Arpan Kundu, and Giulia Galli J. Chem. Theory Comput. 18, 6031 (2022).
Enhancing spin coherence in optically addressable molecular qubits through host-matrix control
	S. L. Bayliss, P. Deb, D. W. Laorenza, M. Onizhuk, G. Galli, D. E. Freedman, D. D. Awschalom Phys. Rev. X 12, 031028 (2022).
Understanding the Effect of Lead Iodide Excess on the Performance of Methylammonium Lead Iodide Perovskite Solar Cells
	Zeeshan Ahmad, Rebecca A. Scheidt, Matthew P. Hautzinger, Kai Zhu, Matthew C. Beard, and Giulia Galli ACS Energy Lett. 7, 1912 (2022).
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).
Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter
	Tommaso Francese, Arpan Kundu, Francois Gygi, and Giulia Galli Phys. Chem. Chem. Phys. 24, 10101 (2022).
Green's function formulation of quantum defect embedding theory
	Nan Sheng*, Christian Vorwerk*, Marco Govoni, and Giulia Galli (*equal contribution) J. Chem. Theory Comput. 18, 3512 (2022).
Twisted A-D-A Type Acceptors with Thermally-Activated Delayed Crystallization Behavior for Efficient Nonfullerene Organic Solar Cells
	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).
Simulating the electronic structure of spin defects on quantum computers
	Benchen Huang, Marco Govoni, and Giulia Galli PRX Quantum 3, 010339 (2022).
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).
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).
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).
Quantum Embedding Theories to Simulate Condensed Systems on Quantum Computers
	Christian Vorwerk*, Nan Sheng*, Marco Govoni, Benchen Huang, and Giulia Galli (*equal contribution) Nat. Comput. Sci. 2, 424 (2022).

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).
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
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).
Spatial Patterns of Light-harvesting Antenna Complex Arrangements Tune the Transfer-to-trap Efficiency of Excitons in Purple Bacteria
	Mykyta Onizhuk*, Siddhartha Sohoni*, Giulia Galli, Gregory Engel (*These authors contributed equally to this work) J. Phys. Chem. Lett. 12, 6967-6973 (2021).
PyCCE: A Python Package for Cluster Correlation Expansion Simulations of Spin Qubit Dynamic
	Mykyta Onizhuk, Giulia Galli Adv. Theory Simul. 2100254 (2021).
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).
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).
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).
Spin-spin interactions in solids from mixed all-electron and pseudopotential calculations—a path to screening materials for spin qubits
	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).
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).
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
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).
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).
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). Highlight: Nature Energy News & Views - Ian D. Sharp Nat. Energy, (2021). 10.1038/s41560-021-00790-0 Feature: UChicago News - New research could boost a solar-powered fuel made by splitting water Feature: Brookhaven National Laboratory Newsroom - Tuning Electrode Surfaces to Optimize Solar Fuel Production
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). Feature: Argonne - Machine learning provides a shortcut to simulate interactions in materials for solar energy harvesting Feature: PME - Machine learning provides a shortcut to simulate interactions in materials for solar energy harvesting
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
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

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 Feature: Argonne National Laboratory News - Do simulations represent the real world at the atomic scale?
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
Toward materials for neuromorphic computing: understanding the metal-to-insulator transition in La1-xSrxCoO3−δ
	Shenli Zhang and Giulia Galli npj, Comp. Mat., 6, 170 (2020). 10.1038/s41524-020-00437-w Feature: UChicago PME News - UChicago scientists uncover secrets to designing brain-like devices
First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond
	Ma He, Nan Sheng, Marco Govoni and Giulia Galli Physical Chemistry Chemical Physics, (2020). 10.1039/D0CP04585C
Can a PbCrO4 Photoanode Perform as Well as Isoelectronic BiVO4?
	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
Quantum simulations of materials on near-term quantum computers
	He Ma, Marco Govoni and Giulia Galli npj, Comput. Mat., 6 (85), (2020). 10.1038/s41524-020-00353-z Feature: Argonne National Laboratory News - A glimpse into the future of quantum computing
Entanglement and control of single quantum memories in isotopically engineered silicon carbide
	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 Highlight: Nature Materials News & Views: Siddharth Dhomkar & John J. L. Morton Nat. Energy, 19, (2020). 10.1038/s41563-020-00808-0 Feature: UChicago News - UChicago scientists control single subatomic quantum memories in semiconductors Feature: Chicago Quantum Exchange - New analysis shows promise of quantum technologies based on silicon carbide
PyCDFT: A Python package for constrained density functional theory
	He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni and Giulia Galli J. Comp. Chem., 41, 1859 (2020). 10.1002/JCC.26354
Dissociation of salts in water under pressure
	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 Feature: UChicago News - UChicago scientists model how saltwater behaves deep below Earth’s surface Collection: Nature Communications - Computation and Machine Learning for Chemistry
Atomistic simulations of the thermal conductivity of liquids
	Marcello Puligheddu and Giulia Galli Phys. Rev. Materials , 4 0538019 (2020). 10.1103/PhysRevMaterials.4.053801
PyZFS: A Python package for first-principles calculations of zero-field splitting tensors
	He Ma, Marco Govoni and Giulia Galli J. Open Source Softw., 5(47), 2160 (2020). 10.21105/joss.02160.
The Long and Winding Road: Predicting Materials Properties Through Theory and Computation
	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.
The role of surface oxygen vacancies in BiVO4
	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 Brookhaven National Laboratory Newsroom - Driving Water Splitting to Create Chemical Fuels
Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement
	Viktor Rozsa, Tuan Anh Pham and Giulia Galli J. Chem. Phys., 152, 124501 (2020). 10.1063/1.5143317. AIP Scilight - Nanoconfinement of salty water results in complex effects
A first principles method to determine speciation of carbonates in supercritical water
	Ding Pan and Giulia Galli Nat. Comm., 11(421), 1-6 (2020). 10.1038/s41467-019-14248-1 Feature: UChicago PME News - Simulations identify missing link to determine carbon in deep Earth reservoirs Collection: Nature Communications - Computation and Machine Learning for Chemistry
MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination
	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

Ab initio Calculation of Equilibrium Isotopic Fractionations of Potassium and Rubidium in Minerals and Water
	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
Improving the efficiency of G0W0 calculations with approximate spectral decompositions of dielectric matrices
	Han Yang, Marco Govoni and Giulia Galli J. Chem. Phys. 151, 224102 (2019). 10.1063/1.5126214
Dielectric-dependent hybrid functionals for heterogeneous materials
	Huihuo Zheng, Marco Govoni and Giulia Galli Phys. Rev. Mat. 3, 073803 (2019). 10.1103/PhysRevMaterials.3.073803
Modelling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles
	Sergio Mazzotti, Federico Giberti and Giulia Galli Nano Letters 19(6), 3912-3917 (2019). 10.1021/acs.nanolett.9b01142
Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Boltzmann transport approaches
	Marcello Puligheddu, Yi Xia, Maria Chan and Giulia Galli Phys. Rev. Mat. 3, 085401 (2019). 10.1103/PhysRevMaterials.3.085401
Finite-field approach to solving the Bethe-Salpeter equation
	Ngoc Linh Nguyen, He Ma, Marco Govoni, Francois Gygi and Giulia Galli Phys. Rev. Lett. 122, 237402 (2019). 10.1103/PhysRevLett.122.237402
Spin coherence in two dimensional materials
	Meng Ye, Hosung Seo and Giulia Galli NPJ Comp. Mat. 5 (44), 1-6 (2019). 10.1038/s41524-019-0182-3
All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
	Krishnendu Ghosh, He Ma, Vikram Gavini and Giulia Galli Phys. Rev. Mat. 3, 043801 (2019). 10.1103/PhysRevMaterials.3.043801
Designing Janus Ligand Shells on PbS Quantum Dots using Ligand-Ligand Cooperativity
	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
Spin-phonon interactions in silicon carbide addressed by Gaussian acoustics
	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 Feature: UChicago News - Sound waves let quantum systems ‘talk’ to one another
Qresp, A Tool for Curating, Discovering, and Exploring Reproducible Scientific Papers
	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 Feature: UChicago News - New tool tackles reproducibility crisis in science
A Finite-field Approach for GW Calculations Beyond the Random Phase Approximation
	He Ma, Marco Govoni, Francois Gygi and Giulia Galli J. Chem. Theory. Comp., 15 (1), 154-164 (2019). 10.1021/acs.jctc.8b00864

Coupling First Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Applications to Carbon-based Nanostructures
	Ryan L. McAvoy, Marco Govoni, and Giulia Galli J. Chem. Theory. Comp., 14 (12), 6269-6275 (2018). 10.1021/acs.jctc.8b00728
The role of point defects in enhancing the conductivity of BiVO4
	Hosung Seo, Yuan Ping, and Giulia Galli Chem. Mat., 30 (21), 7793-7802 (2018). 10.1021/acs.chemmater.8b03201
Direct Synthesis of Six-Monolayer (1.9 nm) Thick Zinc-Blende CdSe Nanoplatelets Emitting at 585 nm
	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
Enhanced Multiple Exciton Generation in PbS|CdS Janus-like Heterostructured Nanocrystals
	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
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers
	Matteo Gerosa, Francois Gygi, Marco Govoni and Giulia Galli Nature Materials, 17, 1122-1127 (2018). 10.1038/s41563-018-0192-4
Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting
	Gokul Govindaraju, Juliana Morbec, Giulia Galli, and Kyoung-Shin Choi J. Phys. Chem. C, 122 (34), 19416-19424 (2018). 10.1021/acs.jpcc.8b05503
Dielectric Properties of Condensed Systems Composed of Fragments
	Ding Pan, Marco Govoni, and Giulia Galli J. Chem. Phys., 149, 051101 (2018). 10.1063/1.5044636
Surface Chemistry and Buried Interfaces in All-Inorganic Nanocrystalline Solids
	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
Optical Absorbance Enhancement in PbS QD/Cinnamate Ligand Complexes
	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
Ab Initio Spectroscopy and Ionic Conductivity of Water under Earth Mantle Conditions
	Viktor Rozsa, Ding Pan, Federico Giberti, and Giulia Galli PNAS, 115(27), 6952-6957 (2018). 10.1073/pnas.1800123115
First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional
	Alex Gaiduk, Jeffrey Gustafson, Francois Gygi, and Giulia Galli J. Phys. Chem. Lett., 9, 3068-3073 (2018). 10.1021/acs.jpclett.8b01017
Hierarchical Coupling of First Principles Molecular Dynamics with Advanced Sampling Methods
	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
GW100: Comparison of methods and accuracy of results obtained with the WEST code
	Marco Govoni and Giulia Galli J. Chem. Theory. Comp., 14(4), 1895-1909 (2018). 10.1021/acs.jctc.7b00952
Roadmap on semiconductor-cell biointerfaces
	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
Intra-molecular Charge Transfer and Electron Delocalization in Non-Fullerene Organic Solar Cells
	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
Sterically controlled mechanochemistry under hydrostatic pressure
	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
Electron affinity of liquid water
	Alex Gaiduk, T. Anh Pham, Marco Govoni, Francesco Paesani and Giulia Galli Nature Comm., 9, 247 (2018). 10.1038/s41467-017-02673-z Collection: Nature Communications - Computation and Machine Learning for Chemistry
Excitations Partition into Two Distinct Populations in Bulk Perovskites
	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
Emergent electronic and dielectric properties of interacting nanoparticles at finite temperature
	Arin R. Greenwood, Márton Vörös, Federico Giberti, and Giulia Galli Nano Lett.18(1), 255-261 (2018). 10.1021/acs.nanolett.7b04047

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies
	Hosung Seo, He Ma, Marco Govoni, and Giulia Galli Phys. Rev. Mat 1, 075002 (2017). 10.1103/PhysRevMaterials.1.075002
First-principles simulations of heat transport
	Marcello Puligheddu, Francois Gygi, and Giulia Galli Phys. Rev. Materials 1, 060802(R) (2017). 10.1103/PhysRevMaterials.1.060802
Optimizing surface defects for atomic-scale electronics: Si dangling bonds
	Peter Scherpelz and Giulia Galli Phys. Rev. Materials 1, 021602(R) (2017). 10.1103/PhysRevMaterials.1.021602
Performance and self-consistency of the generalized dielectric dependent hybrid functional
	Nicholas P. Brawand, Marco Govoni, Márton Vörös, and Giulia Galli J. Chem. Theory Comput. 13, 3318 (2017). 10.1021/acs.jctc.7b00368
Electronic Structure of Aqueous Solutions: Bridging the Gap Between Theory and Experiments
	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
Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory
	Matthew Goldey, Nicholas Brawand, Márton Vörös, and Giulia Galli J. Chem. Theory Comput. 13 (6), 2581-2590 (2017). 10.1021/acs.jctc.7b00088
Design of heterogeneous chalcogenide nanostructures with pressure-tunable gaps and without electronic trap states
	Federico Giberti, Márton Vörös, and Giulia Galli Nano Lett., 17 (4), 2547-2553 (2017). 10.1021/acs.nanolett.7b00283
Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water
	Alex P. Gaiduk and Giulia Galli J. Phys. Chem. Lett. 8, 1496-1502 (2017). 10.1021/acs.jpclett.7b00239
Tuning Colloidal Quantum Dot Band Edge Positions through Solution-Phase Surface Chemistry Modification
	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)
Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry
	Zachary Goldsmith, Aparna Harshan, James Gerken, Márton Vörös, Giulia Galli, Shannon Stahl, Sharon Hammes-Schiffer Proc. Nat. Acad. Sci. USA 114, 3050-3055 (2017)
Incorporation of Pyrazine and Bipyridine Linkers with High Spin Fe(II) and Co(II) in a Metal-Organic Framework
	Airi Kawamura, Arin R. Greenwood, Alexander Filatov, Audrey Gallagher, Giulia Galli, and John Anderson Inorg. Chem. 56 (6), 3349-3356 (2017)
Defect states and charge transport in quantum dot solids
	Nicholas Brawand, Matthew Goldey, Márton Vörös, and Giulia Galli Chem. Mater. 29 (3), 1255-1262 (2017)
Modelling heterogeneous interfaces for solar water splitting
	T. Anh Pham, Yuan Ping, and Giulia Galli Nat. Mater. 16, 401-408 (2017)
Instability and Efficiency of Mixed Halide Perovskites CH3NH3AI3-xClx (A=Pb and Sn): a first principles, computational study
	Yuping He and Giulia Galli Chem. Mater., 29 (2), 682-689 (2017)
Hydrogen treatment as a detergent of electronic trap states in lead chalcogenide nanoparticles
	Márton Vörös, Nicholas Brawand, and Giulia Galli Chem. Mater. 29 (6), 2485-2493 (2017)

Blind test of density-functional-based methods on intermolecular interaction energies
	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)
Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport
	M. Goldey, D. Reid, J. J. de Pablo, and G.Galli Phys. Chem. Chem. Phys. 18, 31388-31399 (2016)
The Fate of Carbon Dioxide in Water-Rich Fluids at Extreme Conditions
	Ding Pan, and Giulia Galli Science Advances 2, e1601278 (2016)
Generalization of dielectric dependent hybrid functionals to finite systems
	Nicholas Brawand, Márton Vörös, Marco Govoni, and Giulia Galli Phys. Rev. X 6, 041002 (2016)
Quantum decoherence dynamics of divacancy spins in silicon carbide
	Hosung Seo, Abram L. Falk, Paul V. Klimov, Kevin C. Miao, Giulia Galli, and David D. Awschalom Nat. Commun. 7, 12935 (2016)
Novel Silicon phases and nanostructures for solar energy conversion
	Stefan Wippermann, Yuping He, Márton Vörös, Giulia Galli Appl. Phys. Rev. 3, 040807 (2016)
Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids
	Peter Scherpelz, Marco Govoni, Ikutaro Hamada, and Giulia Galli J. Chem. Theory Comput. 12 (8), 3523-3544 (2016)
Nonempirical range-separated hybrid functionals for solids and molecules
	Jonathan Skone, Marco Govoni, and Giulia Galli Phys. Rev. B 93, 235106 (2016)
Photoelectron spectra of aqueous solutions from first principles
	Alex P. Gaiduk, Marco Govoni, Robert Seidel, Jonathan Skone, Bernd Winter, and Giulia Galli J. Am. Chem. Soc. Comm. 138, 6912 (2016)
Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies
	Hosung Seo, Marco Govoni, and Giulia Galli Sci. Rep. 6, 20803 (2016)
Charge transport properties of bulk Ta3N5 from first principles
	Juliana M. Morbec, and Giulia Galli Phys. Rev. B 93, 035201 (2016)

Designing defect spins for wafer-scale quantum technologies
	William F. Koehl, Hosung Seo, Giulia Galli, and David D. Awschalom MRS Bulletin 40, 1146 (2015)
First-principles framework to compute sum-frequency generation vibrational spectra of semiconductors and insulators
	Quan Wan, and Giulia Galli Phys. Rev. Lett. 115, 246404 (2015)
Simultaneous Enhancements in Photon Absorption and Charge Transport of BiVO4 Photoanodes for Solar Water Splitting
	Tae Woo Kim, Yuan Ping, Giulia Galli, and Kyoung-Shin Choi Nature Comm. 6, 8769 (2015)
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles
	Daniel Opalka, Tuan Anh Pham, Giulia Galli and Michiel Sprik J. Phys. Chem. B 119, 9651 (2015)
Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals
	Alex P. Gaiduk, François Gygi and Giulia Galli J. Phys. Chem. Lett. 6, 2902 (2015)
Colloidal Nanoparticles for Intermediate Band Solar Cells
	Márton Vörös, Giulia Galli, and Gergely Zimanyi ACS Nano 9, 6882 (2015)
Electronic Structure of IrO2: the Role of the Metal d Orbitals
	Yuan Ping, Giulia Galli and William Goddard III J. Phys. Chem. C 119, 11570 (2015)
Energetics and solvation effects at the photoanode-catalyst interface: Ohmic contact versus Schottky barrier
	Yuan Ping, William Goddard III and Giulia Galli J. Am. Chem. Soc. Comm. 137, 5264 (2015)
Surface Dangling Bonds Are a Cause of B-Type Blinking in Si Nanoparticles
	Nicholas Brawand, Márton Vörös and Giulia Galli Nanoscale 7, 3737 (2015)
Tetrahedrally coordinated carbonates in Earth’s lower mantle
	Eglantine Boulard, Ding Pan, Giulia Galli, Zhenxian Liu, and Wendy L. Mao Nature Commun. 6, 6311 (2015) [link_dco]
Large scale GW calculations
	Marco Govoni and Giulia Galli J. Chem. Theory Comput. 11, 2680 (2015) [pdf]

Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water
	Tuan Anh Pham, Donghwa Lee, Eric Schwegler, and Giulia Galli J. Am. Chem. Soc. 136, 17071 (2014)
Optoelectronic properties of Ta3N5: A joint theoretical and experimental study
	Juliana M. Morbec, Ieva Narkeviciute, Thomas F. Jaramillo, and Giulia Galli Phys. Rev. B 90, 155204 (2014)
Perovskites for Solar Thermoelectric Applications: a First Principle Study of CH3NH3AI3 (A=Pb and Sn)
	Yuping He and Giulia Galli Chem. Mat. 26, 5394-5400 (2014)
Dipolar Correlations in Liquid Water
	Cui Zhang and Giulia Galli J. Chem. Phys. 141, 084504 (2014)
The ionization potential of aqueous hydroxide computed using many-body perturbation theory
	Daniel Opalka, Tuan Anh Pham, Michiel Sprik, and Giulia Galli J. Chem. Phys. 141, 034501 (2014)
Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals
	Quan Wan, Leonardo Spanu, François Gygi, and Giulia Galli J. Phys. Chem. Lett. 5(15), 2562 (2014)
Ab initio optoelectronic properties of silicon nanoparticles: Excitation energies, sum rules, and Tamm-Dancoff approximation
	Dario Rocca, Márton Vörös, Adam Gali and Giulia Galli J. Comp. Theor. Chem. 10, 3290 (2014)
Nanostructured Clathrate Phonon Glass: Beyond the Rattling Concept
	Yuping He and Giulia Galli Nanoletters 14, 2920 (2014)
Germanium nanoparticles with non-diamond core structures for solar energy conversion
	Márton Vörös, Stefan Wippermann, Bálint Somogyi, Adam Gali, Dario Rocca, Giulia Galli, and Gergely T. Zimanyi J. Mater. Chem. A 2, 9820 (2014)
Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals
	Alex P. Gaiduk, Cui Zhang, François Gygi, and Giulia Galli Chem. Phys. Lett. 604, 89 (2014) [Frontiers article]
Self-consistent hybrid functional for condensed systems
	Jonathan H. Skone, Marco Govoni, and Giulia Galli Phys. Rev. B 89, 195112 (2014)
The refractive index and electronic gap of water and ice increase with increasing pressure
	Ding Pan, Quan Wan, and Giulia Galli Nat. Commun. 5, 3919 (2014)
Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations
	Patrick Huang, Tuan Anh Pham, Giulia Galli, and Eric Schwegler J. Phys. Chem. C 118, 8944 (2014)
Si-Based Earth Abundant Clathrates for Solar Energy Conversion
	Yuping He, Fan Sui, Susan M. Kauzlarich and Giulia Galli Energy Environ. Sci. 7, 2386 (2014) [highlight]
Probing the electronic structure of liquid water with many-body perturbation theory
	Tuan Anh Pham, Cui Zhang, Eric Schwegler, and Giulia Galli Phys. Rev. B 89, 060202(R) (2014)
Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS
	Stefan Wippermann, Márton Vörös, Adam Gali, François Gygi, Gergely Zimanyi and Giulia Galli Phys. Rev. Lett. 112, 068103 (2014)
Optimizing the Band Edges of Tungsten Trioxide for Water Oxidation: a First Principles Study
	Yuan Ping and Giulia Galli J. Phys. Chem. C 118, 6019 (2014)

The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments
	Roberto Senesi, Davide Flammini, Alexander Kolesnikov, Eamonn Murray, Giulia Galli, and Carla Andreani J. Chem. Phys. 139, 074504 (2013)
Raman spectra of liquid water from ab initio molecular dynamics: vibrational signatures of charge fluctuations in the hydrogen bond network
	Quan Wan, Leonardo Spanu, Giulia Galli and François Gygi J. Chem. Theory Comput. 9, 4124 (2013)
Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale
	Cui Zhang, François Gygi and Giulia Galli J. Phys. Chem. Lett. 4, 2477 (2013)
Synthesis, Photoelectrochemical Properties, and First Principle Study of n-type CuW1-xMoxO4 Electrodes Showing Enhanced Visible Light Absorption
	James C. Hill, Yuan Ping, Giulia Galli and Kyoung-shin Choi Energy and Environmental Science Comm. 6, 2440 (2013)
Band offset and dielectric properties of the amorphous Si3N4/Si(001) interface: a first-principles study
	Tuan Anh Pham, Tianshu Li, Huy-Viet Nguyen, Sadasivan Shankar, François Gygi and Giulia Galli Appl. Phys. Lett. 102, 241603 (2013)
Electronic structure of the solvated chloride anion from first principles molecular dynamics
	Cui Zhang, Tuan Anh Pham, François Gygi and Giulia Galli J. Chem. Phys. Comm. 138, 181102 (2013)
Ice nucleation at the nanoscale probes no man's land
	Tianshu Li, Davide Donadio and Giulia Galli Nature Commun. 4, 1887 (2013)
GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
	Tuan Anh Pham, Huy-Viet Nguyen, Dario Rocca and Giulia Galli Phys. Rev. B 87, 155148 (2013)
A closer look at supercritical water
	Giulia Galli and Ding Pan Proc. Natl. Acad. Sci. USA 110, 6250 (2013)
Spectral representation analysis of dielectric screening in solids and molecules
	Amandeep Kaur, Erik R. Ylvisaker, Deyu Lu, Tuan Anh Pham, Giulia Galli and Warren E. Pickett Phys. Rev. B 87, 155144 (2013)
Optical properties of tungsten trioxide from first principles
	Yuan Ping, Dario Rocca and Giulia Galli Phys. Rev. B 87, 165203 (2013)
Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study
	Márton Vörös, Dario Rocca, Giulia Galli, Gergely T. Zimanyi and Adam Gali Phys. Rev. B 87, 155402 (2013)
Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth
	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]
β-rhombohedral boron: at the crossroads of the chemistry of boron and the physics of frustration
	Tadashi Ogitsu, Eric Schwegler and Giulia Galli Chem. Rev. 113 (5), 3425 (2013) [highlight]
Combined Theoretical and Experimental Study of Band-Edge Control of Si Through Surface Functionalization
	Yan Li, Leslie E. O’Leary, Nathan S. Lewis and Giulia Galli J. Phys. Chem. C 117, 5188 (2013)
Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
	Yuan Ping, Dario Rocca and Giulia Galli Chem Soc. Rev. 42, 2437 (2013)
Dimensionality and heat transport in Si-Ge superlattices
	Ivana Savic, Davide Donadio, François Gygi and Giulia Galli Appl. Phys. Lett. 102, 073113 (2013)
High pressure core structures of Si nanoparticles for solar energy conversion
	Stefan Wippermann, Márton Vörös, Dario Rocca, Adam Gali, Gergely Zimanyi and Giulia Galli Phys. Rev. Lett. 110, 046804 (2013) [highlight]

Tungsten Oxide Clathrates for Water Oxidation: a First Principles Study
	Yuan Ping, Yan Li, François Gygi and Giulia Galli Chem. Mater. 24(21), 4252-4260 (2012)
Thermally Stable N2-intercalated WO3 Photoanodes for Water Oxidation
	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)
Lattice Thermal Conductivity of Semiconducting Bulk Materials: Atomistic Simulations
	Yuping He, Ivana Savic, Davide Donadio and Giulia Galli Phys. Chem. Chem. Phys. 14, 16209-16222 (2012)
Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy
	Heather J. Kulik, Eric Schwegler and Giulia Galli J. Phys. Chem. Lett. 3(18), 2653-2658 (2012)
First Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface
	Tuan Anh Pham, Patrick Huang, Eric Schwegler and Giulia Galli J. Phys. Chem. A 116, 9255 (2012)
Solvation Properties of Microhydrated Sulfate Anion Clusters: Insights From Ab Initio Calculations
	Quan Wan, Leonardo Spanu and Giulia Galli J. Phys. Chem. B 116, 9460 (2012)
Dispersion of Single Walled Carbon Nanotubes in Amidine Solvents
	Soumendra N. Barman, Ding Pan, Michael Vosgueritchian, Arjan P. Zoombelt, Giulia Galli and Zhenan Bao Nanotechnology 23, 344011 (2012)
Microscopic origin of the reduced thermal conductivity of silicon nanowires
	Yuping He and Giulia Galli Phys. Rev. Lett. 108, 215901 (2012)
Vibrational Properties of Alkyl Monolayers on Si(111) Surfaces: predictions from ab-initio calculations
	Yan Li and Giulia Galli Appl. Phys. Lett. 100, 071605 (2012)
Dispersion interactions and vibrational effects in ice as a function of pressure: A first principles study
	Eamonn D. Murray and Giulia Galli Phys. Rev. Lett. 108, 105502 (2012)
Improving accuracy and efficiency of calculations of photoemission spectra within many-body perturbation theory
	Huy-Viet Nguyen, Tuan Anh Pham, Dario Rocca and Giulia Galli Phys. Rev. B 85, 081101(R) (2012)
Ab initio calculations of absorption spectra of semiconducting nanowires within many-body perturbation theory
	Yuan Ping, Dario Rocca, Deyu Lu and Giulia Galli Phys. Rev. B 85, 035316 (2012)
Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems
	Dario Rocca, Yuan Ping, Ralph Gebauer and Giulia Galli Phys. Rev. B 85, 045116 (2012)
A block variational procedure for the iterative diagonalization of non-Hermitian random-phase approximation matrices
	Dario Rocca, Zhaojun Bai, Ren-Cang Li and Giulia Galli J. Chem. Phys. 136, 034111 (2012)

Tailored nanoheterojunctions for optimized light emission
	Tianshu Li, François Gygi and Giulia Galli Phys. Rev. Lett. 107, 206805 (2011)
Homogeneous ice nucleation from supercooled water
	Tianshu Li, Davide Donadio, Giovanna Russo and Giulia Galli Phys. Chem. Chem. Phys. 13, 19807-19813 (2011)
Entropy of Liquid Water from Ab-initio Molecular Dynamics
	Cui Zhang, Leonardo Spanu and Giulia Galli J. Phys. Chem. B 115, 14190-14195 (2011)
Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
	Cui Zhang, Jun Wu, Giulia Galli and François Gygi J. Chem. Theory Comput. 7, 3054-3061 (2011)
Morphology and Temperature Dependence of The Thermal Conductivity of Nanoporous SiGe
	Yuping He, Davide Donadio and Giulia Galli Nano Lett. 11, 3608-3611 (2011)
Selective dispersion of high purity semiconducting single walled carbon nanotubes with regioregular poly(3-alkylthiophene)s
	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)
Microscopic modeling of the dielectric properties of silicon nitride
	Tuan Anh Pham, Tianshu Li, Sadasivan Shankar, François Gygi and Giulia Galli Phys. Rev. B 84, 045308 (2011)
Stability of Hydrocarbons at Deep Earth Pressures and Temperatures
	Leonardo Spanu, Davide Donadio, Detlef Hohl, Eric Schwegler and Giulia Galli Proc. Natl. Acad. Sci. USA 108, 6843 (2011) [highlight1] [highlight2] [highlight3] [highlight4] [highlight5]
Heat Transport in Amorphous Silicon: Interplay Between Morphology and Disorder
	Yuping He, Davide Donadio and Giulia Galli Appl. Phys.Lett. 98, 144101 (2011)
First Principles Simulation of the Infrared Spectrum of Liquid Water using Hybrid Density Functionals
	Cui Zhang, Davide Donadio, François Gygi and Giulia Galli J. Chem. Theory Comput. 7, 1443 (2011)
Thermal Transport in Nanoporous Silicon: Interplay between disorder at the mesoscopic and the atomic scale
	Yuping He, Davide Donadio, Joo-Hyoung Lee, Jeffrey C. Grossman and Giulia Galli ACS Nano 5, 1839 (2011)

The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers
	Ryan P. Steele , Robert A. DiStasio Jr., Martin Head-Gordon, Yan Li and Giulia Galli Phys. Chem. Chem. Phys. 12, 82 (2010)
Silicon stops heat in its tracks
	Giulia Galli and Davide Donadio Nat. Nanotech. 5, 701 (2010)
Power series expansion of the RPA correlation energy: The role of the third- and higher-order contributions
	Deyu Lu, Huy-Viet Nguyen and Giulia Galli J. Chem. Phys. 133, 154110 (2010)
Ab initio calculations of optical absorption spectra: Solution of the Bethe-Salpeter equation within density matrix perturbation theory
	Dario Rocca, Deyu Lu, and Giulia Galli J. Chem. Phys. 133, 164109 (2010) [highlight]
First-principles study of electronic and vibrational properties of BaHfN2
	Amandeep Kaur, Erik R. Ylvisaker, Yan Li, Giulia Galli and Warren Pickett Phys. Rev. B. 85, 155125 (2010)
Ab initio investigation of the melting line of nitrogen at high pressure
	Davide Donadio, Leonardo Spanu, Ivan Duchemin, François Gygi and Giulia Galli Phys. Rev. B 82, 020102(R) (2010)
Electronic and Spectroscopic Properties of the Hydrogen-Terminated Si(111) Surface from Ab-Initio Calculations
	Yan Li and Giulia Galli Phys. Rev. B 82, 045321 (2010)
Local Effects in the X-ray Absorption Spectrum of Salt Water
	Heather J. Kulik, Nicola Marzari, Alfredo A. Correa, David Prendergast, Eric Schwegler, and Giulia Galli J. Phys. Chem. B 114, 9594 (2010)
Structural and Electronic Properties of the Methyl-Terminated Si(111) Surface
	Antonio Aliano, Yan Li, Giancarlo Cicero and Giulia Galli J. Phys. Chem. C 11, 11898 (2010)
Cluster expansion and optimization of thermal conductivity in SiGe nanowires
	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)
First Principle Analysis of the IR Stretching Band of Liquid Water
	Cui Zhang, Davide Donadio and Giulia Galli J. Phys. Chem. Lett. 1, 1398 (2010)
Emerging Photoluminescence in Monolayer MoS2
	Andrea Splendiani, Liang Sun, Yuanbo Zhang, Tianshu Li, Jonghwan Kim, Chi-Yung Chim, Giulia Galli and Feng Wang Nano Lett. 10, 1271 (2010)
Temperature dependence of the thermal conductivity of thin silicon nanowires
	Davide Donadio and Giulia Galli Nano Lett. 10, 847 (2010)
First-principles investigations of the dielectric properties of crystalline and amorphous Si3N4 thin films
	Tuan Anh Pham, Tianshu Li, Sadasivan Shankar, François Gygi and Giulia Galli Appl. Phys. Lett. 96, 062902 (2010)
A first-principles study of weakly bound molecules using exact exchange and the Random Phase Approximation
	Huy-Viet Nguyen and Giulia Galli J. Chem .Phys 132, 044109 (2010)
Van der Waals interactions in molecular assemblies from first-principles calculations
	Yan Li, Deyu Lu, Huy-Viet Nguyen and Giulia Galli J. Phys. Chem. A 114, 1944-1952 (2010)
Geometrical frustration in an elemental solid: An Ising model to explain the defect structure of rhombohedral β-boron
	Tadashi Ogitsu, François Gygi, John Reed, Masafumi Udagawa, Yukitoshi Motome, Eric Schwegler and Giulia Galli Phys. Rev. B 81, 020102(R) (2010) [highlight1] [highlight2]

Ab initio calculation of van der Waals bonded molecular crystals
	Deyu Lu, Yan Li, Dario Rocca and Giulia Galli Phys. Rev. Lett. 102, 206411 (2009)
Nature and strength of interlayer binding in graphite
	Leonardo Spanu, Sandro Sorella and Giulia Galli Phys. Rev. Lett. 103, 196401 (2009)
High energy excitations in silicon nanoparticles
	Adam Gali, Márton Vörös, Dario Rocca, Gergely Zimanyi and Giulia Galli Nano Lett. 9, 3780 (2009)
Surface induced crystallization in supercooled tetrahedral liquids
	Tianshu Li, Davide Donadio, Luca M. Ghiringhelli and Giulia Galli Nat. Mat. 8, 726 (2009) [highlight]
Atomistic simulations of heat transport in silicon nanowires
	Davide Donadio and Giulia Galli Phys. Rev. Lett. 102, 195901 (2009) [highlight]
Structure, stability and electronic properties of nanodiamonds
	Giulia Galli Springer Series on “Carbon materials: Chemistry and Physics, V3” (series Editors: L.Colombo and Annalisa Fasolino), 2010, pages 37-55
Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon
	Tianshu Li, Davide Donadio and Giulia Galli J. Chem. Phys. 131, 224519 (2009)
Iterative calculations of dielectric eigenvalue spectra
	Hugh F. Wilson, Deyu Lu, François Gygi, and Giulia Galli Phys. Rev. B. 79, 245106 (2009)
Theoretical investigation of methane under pressure
	Leonardo Spanu, Davide Donadio, Detlef Hohl and Giulia Galli J. Chem. Phys. 130, 164520 (2009)
Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings
	Patrick Huang, Eric Schwegler and Giulia Galli J. Phys. Chem. C 113, 8696 (2009)
Electronic effects in the IR spectrum of water under confinement
	Davide Donadio, Giancarlo Cicero, Eric Schwegler, Manu Sharma and Giulia Galli J. Phys. Chem. B. 113, 4170 (2009)
Imperfect crystal and unusual semi-conductor: Boron,a frustrated element
	Tadashi Ogitsu, Francois Gygi, John Reed, Yukitoshi Motome, Eric Schwegler and Giulia Galli J. Amer. Chem. Soc. 131, 1903 (2009)
Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111)
	Yan Li, Deyu Lu and Giulia Galli J. Chem. Theory Comput. 5, 881, (2009)

Nanoporous Si as an efficient thermoelectric material
	Joo-Hyoung Lee, Giulia Galli and Jeffrey C. Grossman Nano Lett. 8, 3750 (2008)
Melting of ice under pressure
	Eric Schwegler, Manu Sharma, François Gygi and Giulia Galli Proc. Natl. Acad. Sci. USA 105, 14779 (2008)
Probing properties of water under confinement: Infrared spectra
	Manu Sharma, Davide Donadio, Eric Schwegler and Giulia Galli Nano Lett. 8, 2959 (2008)
Efficient iterative methods for the calculation of dielectric matrices
	Hugh F. Wilson, François Gygi and Giulia Galli Phys. Rev. B 78, 113303 (2008)
Electronic Structure of Thiol-Covered Gold Nanoparticles: Au102(MBA)44
	Yan Li, Giulia Galli and François Gygi ACS Nano 2, 1896 (2008)
Role of dipolar correlations in the infrared spectra of water and ice
	Wei Chen, Manu Sharma, Raffaele Resta, Giulia Galli and Roberto Car Phys. Rev. B 77, 245114 (2008)
Effect of Nitrogen on the Stability of Silicon Nanocrystals Produced by Decomposition of Alkyl Silanes
	Natalia Zaitseva, Sebastien Hamel, Zu Rong Dai, Cheng Saw, Andrew Williamson and Giulia Galli J.Phys. Chem. C 112, 3585 (2008)
Dielectric properties of ice and liquid water from first principle calculations
	Deyu Lu, François Gygi and Giulia Galli Phys. Rev. Lett. 100, 147601 (2008)
Atomistic design of thermoelectric properties of silicon nanowires
	Trinh T.M. Vo, Andrew J. Williamson, Vincenzo Lordi and Giulia Galli Nano Lett. 8, 1111 (2008)
Microscopic Characterization of the Interface between Aromatic Isocyanides and Au(111): a First-Principles Investigation
	Yan Li, Deyu Lu, Sally. A. Swanson, J. Campbell Scott and Giulia Galli J. Phys. Chem. C 112, 6413 (2008)
First principles and classical molecular dynamics simulations of solvated benzene
	Markus Allesch, Felice C. Lightstone, Eric Schwegler, and Giulia Galli J. Chem. Phys. 128, 014501 (2008)
Water confined in nanotubes and between graphene sheets: a first principle study
	Giancarlo Cicero, Jeffrey C. Grossman, Eric Schwegler, François Gygi and Giulia Galli J. Amer. Chem. Soc. 130, 1871 (2008)
First-principles calculations of the dielectric properties of Si nanostructures
	Sebastien Hamel, Hugh Wilson, Andrew Williamson, François Gygi, Daniel Wack, Ed Ratner and Giulia Galli Appl. Phys. Lett. 92, 043115 (2008)

Structure of Hydrophobic Hydration of Benzene and Hexafluorobenzene from First Principles
	Markus Allesch, Eric Schwegler, and Giulia Galli J. Phys. Chem. B 111, 1081-1089 (2007)
Surface Structure of CdSe Nanorods Revealed by Combined X-ray Absorption Fine Structure Measurements and ab Initio Calculations
	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)
Light Emission from Silicon-Rich Nitride Nanostructures
	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)
Thermal Conductivity of Isolated and Interacting Carbon Nanotubes: Comparing Results from Molecular Dynamics and the Boltzmann Transport Equation
	Davide Donadio and Giulia Galli Phys. Rev. Lett. 99, 255502 (2007)
Single functional group interactions with individual carbon nanotubes
	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)
Dissecting hydrophobicity
	Giulia Galli PNAS 104, 2557-2558 (2007)
Lattice thermal conductivity of nanoporous Si: Molecular dynamics study
	J.-H. Lee, J. C. Grossman, J. Reed, and G. Galli Appl. Phys. Lett. 91, 223110 (2007)
Electronic structure calculations in a uniform magnetic field using periodic supercells
	Eunseok Lee, Wei Cai, and Giulia A. Galli J. Comp. Phys. 226, 1310-1331 (2007)
Electronic Properties of MoS2 Nanoparticles
	Tianshu Li and Giulia Galli J. Phys. Chem. C 111, 16192-16196 (2007)
Structural Characterization of Aldehyde-Terminated Self-Assembled Monolayers
	Alexandru Riposan, Yan Li, Yih Horng Tan, Giulia Galli, and Gang-yu Liu J. Phys. Chem. A 111, 12727-12739 (2007)

Wetting behavior of low-index cubic SiC surfaces
	Alessandra Catellani, Giancarlo Cicero, and Giulia Galli J. Chem. Phys. 124, 024707 (2006)
Adhesion of single functional groups to individual carbon nanotubes: Electronic effects probed by ab initio calculations
	Giancarlo Cicero, Jeffrey C. Grossmann, and Giulia Galli Phys. Rev. B 74, 035425 (2006)
Carbon under Extreme Conditions: Phase Boundaries and Electronic Properties from First-Principles Theory
	Alfredo A. Correa, Stanimir A. Bonev, and Giulia Galli PNAS 103, 1204-1208 (2006)
Light emission from silicon-rich nitride nanostructures
	Luca Dal Negro, Jae Hyung Yi, Lionel C. Kimerling, Sebastien Hamel, Andrew Williamson, and Giulia Galli Appl. Phys. Lett. 88, 183103 (2006)
Light-Emitting Silicon Nanocrystals and Photonic Structures in Silicon Nitride
	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)
Synthesis, Characterization, and Modeling of Nitrogen-Passivated Colloidal and Thin Film Silicon Nanocrystals
	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)
Light-emitting silicon-rich nitride systems and photonic structures
	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)
X-ray Absorption Spectra Of Water From First Principles Calculations
	David Prendergast and Giulia Galli Phys. Rev. Lett. 96, 215502 (2006)
Size and Structure Dependence of Carbon Monoxide Chemisorption on Cobalt Clusters
	Fernando A. Reboredo and Giulia Galli J. Phys. Chem. B 110, 7979-7984 (2006)
First principles simulations of the structural and electronic properties of silicon nanowires
	T. Vo, A. J. Williamson, and G. Galli Phys. Rev. B. 74, 045116 (2006)

Water at a Hydrophilic Solid Surface Probed by Ab initio Molecular Dynamics: Inhomogeneous Thin Layers of Dense Fluid
	Giancarlo Cicero, Jeffrey C. Grossman, Alessandra Catellani, and Giulia Galli J. Am. Chem. Soc. 127, 6831 (2005)
Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study
	N. D. Drummond, A. J. Williamson, R. J. Needs, and G. Galli Phys. Rev. Lett. 95, 096801 (2005)
Optimized materials from first principles simulations: are we there yet?
	Giulia Galli and François Gygi Journal of Physics: Conference Series 16, 220-232 (2005)
Doping the undopable
	Giulia Galli Nature 436, 32-33 (2005)
Ab initio simulation in extreme conditions
	François Gygi and Giulia Galli Mater. Today 8, 26-32 (2005)
A Theoretical Study of Biotin Chemisorption on Si-SiC(001) Surfaces
	Yosuke Kanai, Giancarlo Cicero, Annabella Selloni, Roberto Car, and Giulia Galli J. Phys. Chem. B 109, 13656-13662 (2005)
A First-Principles Molecular Dynamics Study of Calcium in Water
	Felice C. Lightstone, Eric Schwegler, Markus Allesch, François Gygi, and Giulia Galli Chem. Phys. Chem. 6, 1745-1749 (2005)
Structural and Electronic Properties of Isolated Nanodiamonds: A Theoretical Perspective
	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
The electronic structure of liquid water within density-functional theory
	David Prendergast, Jeffrey C. Grossman, and Giulia Galli J. Chem. Phys. 123, 014501 (2005)
First principle study of nanodiamond optical and electronic properties
	Jean-Yves Raty and Giulia Galli Comp. Phys. Comm. 169, 14-19 (2005)
Growth of Carbon Nanotubes on Metal Nanoparticles: A Microscopic Mechanism from Ab Initio Molecular Dynamics Simulations
	Jean-Yves Raty, François Gygi, and Giulia Galli Phys. Rev. Lett. 95, 096103 (2005)
Theory of Alkyl-Terminated Silicon Quantum Dots
	Fernando A. Reboredo and G. Galli J. Phys. Chem. B 109, 1072-1078 (2005)
Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations
	P. Umari, A. J. Willamson, Giulia Galli, and Nicola Marzari Phys. Rev. Lett. 85, 207602 (2005)

A first principles simulation of rigid water
	Markus Allesch, Eric Schwegler, François Gygi, and Giulia Galli J. Chem. Phys. 120, 5192 (2004)
Experimental and theoretical electronic structure determination of the β-SiC(001)c(4x2) surface reconstruction
	V. Yu. Aristov, P. Soukiassian, A. Catellani, R. Di Felice, and G. Galli Phys. Rev. B 69, 245326 (2004)
A quantum fluid of metallic hydrogen suggested by first-principles calculations
	Stanimir A. Bonev, Eric Schwegler, Tadashi Ogitsu, and Giulia Galli Nature 431, 669 (2004)
Ab initio simulations of dense liquid deuterium: Comparison with gas gun shock wave experiments
	Stanimir A. Bonev, Burkhard Militzer, and Giulia Galli Phys. Rev. B 69, 014101 (2004)
Ab Initio Calculations in a Uniform Magnetic Field Using Periodic Supercells
	Wei Cai and Giulia Galli Phys. Rev. Lett. 92, 186402 (2004)
Interaction of Water Molecules with SiC(001) Surfaces
	Giancarlo Cicero, Alessandra Catellani, and Giulia Galli J. Phys. Chem. B 108, 16518-16524 (2004)
Atomic Control of Water Interaction with Biocompatible Surfaces: The Case of SiC(001)
	Giancarlo Cicero, Alessandra Catellani, and Giulia Galli Phys. Rev. Lett. 93, 016102 (2004)
Optical properties of passivated silicon nanoclusters: The role of synthesis
	Erik W. Draeger, Jeffrey C. Grossman, Andrew J. Williamson, and Giulia Galli J. Chem. Phys. 120, 10807 (2004)
Quantum Simulations as a Tool for Predictive Nanoscience
	Giulia Galli and François Gygi Handbook of Materials Modeling, pp 2701-2706, Springer, 2004
Solution Synthesis of Germanium Nanocrystals: Success and Open Challenges
	Daniele Gerion, Natalia Zaitseva, Cheng Saw, Maria Francesca Casula, Sirine Fakra, Tony Van Buuren, and Giulia Galli Nano Lett. 4, 597-602 (2004)
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
	Eric Schwegler, Jeffrey C. Grossman, François Gygi, and Giulia Galli J. Chem. Phys. 121, 5400 (2004)
Quantum and Classical Molecular Dynamics Simulations of Hydrophobic Hydration Structure around Small Solutes
	Jeffrey C. Grossman, Eric Schwegler, and G. Galli J. Phys. Chem. B 108, 15865-15872 (2004)
Insulator to metal transition in fluid deuterium
	Randolph Q. Hood and Giulia Galli J. Chem. Phys. 120, 5691 (2004)
Early chemistry in hot and dense nitromethane: Molecular dynamics simulations
	M. Riad Manaa, Evan J. Reed, Laurence E. Fried, Giulia Galli, and François Gygi J. Chem. Phys. 120, 10146 (2004)
Optical Properties of Silicon Clusters in the Presence of Water: A First Principles Theoretical Analysis
	David Prendergast,* Jeffrey C. Grossman, Andrew J. Williamson, Jean-Luc Fattebert, and Giulia Galli J. Am. Chem. Soc. 126, 13827-13837 (2004)
The Effect of Organic Ligand Binding on the Growth of CdSe Nanoparticles Probed by Ab Initio Calculations
	Aaron Puzder, Andrew J. Williamson, Natalia Zaitseva, Liberato Manna, A. Paul Alivisatos, and Giulia Galli Nano Lett. 4, 2361-2365 (2004)
Self-Healing of CdSe Nanocrystals: First-Principles Calculations
	Aaron Puzder, A. J. Williamson, François Gygi, and Giulia Galli Phys. Rev. Lett. 92, 217401 (2004)
Nanodiamonds
	Jean-Yves Raty and Giulia Galli Dekker Encyclopedia of Nanoscience and Nanotechnology, Third Edition, Editor: Sergey Edward Lyshevski, 2004
Computational Engineering of the Stability and Optical Gaps of SiC Quantum Dots
	Fernando A. Reboredo, Laurent Pizzagalli, and Giulia Galli Nano Lett. 4, 801-804 (2004)
Towards an assessment of the accuracy of density functional theory for first principles simulations of water
	Jeffrey C. Grossman, Eric Schwegler, Erik W. Draeger, François Gygi, and Giulia Galli J. Chem. Phys. 120, 300 (2004)
Chemisorption on semiconductor nanocomposites: A mechanism for hydrogen storage
	A.J. Williamson, F.A. Reboredo, and G. Galli Appl. Phys. Lett. 85, 2917 (2004)
Probing the Electronic Density of States of Germanium Nanoparticles: A Method for Determining Atomic Structure
	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)

Structure and Bonding of Dense Liquid Oxygen from First Principles Simulations
	Burkhard Militzer, François Gygi, and Giulia Galli Phys. Rev. Lett. 91, 265503 (2003)
Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation
	Lorin X. Benedict, Aaron Puzder, Andrew J. Williamson, Jeffrey C. Grossman, Giulia Galli, and John E. Klepeis Phys. Rev. B 68, 085310 (2003)
High-Pressure Molecular Phases of Solid Carbon Dioxide
	S. A. Bonev, F. Gygi, T. Ogitsu, and G. Galli Phys. Rev. Lett. 91, 065501 (2003)
Influence of Synthesis Conditions on the Structural and Optical Properties of Passivated Silicon Nanoclusters
	Erik W. Draeger, Jeffrey C. Grossman, Andrew J. Williamson, and Giulia Galli Phys. Rev. B 90, 167402 (2003)
Synthesis dynamics of passivated silicon nanoclusters
	Erik W. Draeger, Jeffrey C. Grossman, Andrew J. Williamson, and Giulia Galli Phys. Stat. Sol. (b) 239, 11-18 (2003)
Hydrogen Falls into Line
	Richard M. Martin and Giulia Galli Nature 423, 595-596 (2003)
Melting of Lithium Hydride under Pressure
	Tadashi Ogitsu, Eric Schwegler, François Gygi, and Giulia Galli Phys. Rev. Lett. 91, 175502 (2003)
Computational Studies of the Optical Emission of Silicon Nanocrystals
	Aaron Puzder, Andrew J. Williamson, Jeffrey C. Grossman, and Giulia Galli J. Am. Chem. Soc. 125, 2786–2791 (2003)
Structural Stability and Optical Properties of Nanomaterials with Reconstructed Surfaces
	Aaron Puzder, A. J. Williamson, F. A. Reboredo, and Giulia Galli Phys. Rev. Lett. 91, 157405 (2003)
Ultradispersity of Diamond at the Nanoscale
	Jean-Yves Raty and Giulia Galli Nat. Mater. 2, 792-795 (2003)
Quantum Confinement and Fullerenelike Surface Reconstructions in Nanodiamonds
	Jean-Yves Raty, Giulia Galli, C. Bostedt, Tony W. van Buuren, and Louis J. Terminello Phys. Rev. B 90, 037401 (2003)
Optically Activated Functionalization Reactions in Si Quantum Dots
	Fernando A. Reboredo, Eric Schwegler, and Giulia Galli J. Am. Chem. Soc. 125, 15243–15249 (2003)
Polaron formation and symmetry breaking
	L. Zuppiroli, A. Bieber, D. Michoud, G. Galli, F. Gygi, M.N. Bussac, J.J. Andre Chem. Phys. Lett. 374, 7-12 (2003)

Si and H Adsorption on the Silicon Terminated β-SiC(001) Surface: an Ab Initio Study
	Alessandra Catellani, Laurent Pizzagalli, and Giulia Galli Mater. Sci. Eng. B 96, 132-136 (2002)
Theoretical studies of silicon carbide surfaces
	Alessandra Catellani and Giulia Galli Prog. Surf. Sci. 69, 101-124 (2002)
Future directions in solid state chemistry: report of the NSF-sponsored workshop
	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)
Electronic Excitations and the Compressibility of Deuterium
	François Gygi and Giulia Galli Phys. Rev. B 65, 220102 (2002)
Surface Reconstruction Effects on Atomic Properties of Nanoparticles
	Laurent Pizzagalli and Giulia Galli Mater. Sci. Eng. B 96, 86-89 (2002)
Surface Control of Optical Properties in Silicon Nanoclusters
	Aaron Puzder, A. J. Williamson, Jeffrey C. Grossman, and Giulia Galli J. Chem. Phys. 117, 6721 (2002)
Passivation Effects of Silicon Nanoclusters
	Aaron Puzder, A.J. Williamson, Jeffrey C. Grossman, and Giulia Galli Mater. Sci. Eng. B 96, 80-85 (2002)
Surface Chemistry of Silicon Nanoclusters
	Aaron Puzder, A. J. Williamson, Jeffrey C. Grossman, and Giulia Galli Phys. Rev. Lett. 88, 097401 (2002)
Simulation of Semiconductor Nanostructures
	Aaron Puzder, A. J. Williamson, Jeffrey C. Grossman, and Giulia Galli Phys. Stat. Sol. (b) 233, 39-48 (2002)
Quantum Monte Carlo Calculations of Nanostructure Optical Gaps: Application to Silicon Quantum Dots
	Andrew J. Williamson, Jeffrey C. Grossman, Randolph Q. Hood, Aaron Puzder, and Giulia Galli Phys. Rev. Lett. 89, 196803 (2002)
Liquid-Liquid Phase Transition in Elemental Carbon: A First-Principles Investigation
	Christine J. Wu, James N. Glosli, Giulia Galli, and Francis H. Ree Phys. Rev. Lett. 89, 135701 (2002)

Defects at the Carbon Terminated SiC(001) Surface
	Alessandra Catellani and Giulia Galli Diamond Relat. Mater. 10, 1259–1263 (2001)
A first principles molecular dynamics simulation of the hydrated magnesium ion
	Felice C. Lightstone, Eric Schwegler, Randolph Q. Hood, François Gygi, and Giulia Galli Chem. Phys. Lett. 343, 549-555 (2001)
Structure and stability of germanium nanoparticles
	Laurent Pizzagalli, Giulia Galli, John E. Klepeis, and François Gygi Phys. Rev. B 63, 165324 (2001)
Conformational dynamics of the dimethyl phosphate anion in solution
	Eric Schwegler, Giulia Galli, and François Gygi Chem. Phys. Lett. 342, 434-440 (2001)
Dissociation of Water under Pressure
	Eric Schwegler, Giulia Galli, François Gygi, and Randolph Q. Hood Phys. Rev. Lett. 87, 265501 (2001).

Carbon lines on the cubic SiC(001) surface
	Alessandra Catellani, Giulia Galli, and Pier Luigi Rigolli Phys. Rev. B 62, R4794(R) (2000)
Physical properties of cubic SiC 001 surfaces from first-principles simulations
	Giulia Galli, Laurent Pizzagalli, Alessandra Catellani, François Gygi, and Alexis Baratoff Appl. Surf. Sci. 162-163, 1-8 (2000)
Ab initio simulations of compressed liquid deuterium
	Giulia Galli, Randolph Q. Hood, Andrew U. Hazi, and François Gygi Phys. Rev. B 61, 909 (2000)
Large-Scale Electronic Structure Calculations Using Linear Scaling Methods
	Giulia Galli Phys. Stat. Sol. (b) 217, 231 (2000).
Structural models of amorphous carbon and its surfaces by tight-binding molecular dynamics
	Rainer Haerle, Alfonso Baldereschi, and Giulia Galli J. Non-Cryst. Solids 266-269, 740-745 (2000).
Water under Pressure
	Eric Schwegler, Giulia Galli, and François Gygi Phys. Rev. Lett. 84, 2429 (2000)
The solvation of Na+ in water: First-principles simulations
	Jody A. White, Eric Schwegler, Giulia Galli, and François Gygi J. Chem. Phys. 113, 4668 (2000)