| Novel Silicon phases and nanostructures for solar energy conversion | ||
|---|---|---|
| Stefan Wippermann, Yuping He, Marton Voros, Giulia Galli Appl. Phys. Rev. (2016). accepted | ||
| 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, Francois 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, Francois 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) | ||
| A 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, Francois 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, Francois 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 Francois Gygi J. Chem. Theory Comput. 9, 4124 (2013) | ||
| Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale | ||
| Cui Zhang, Francois 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, Francois 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, Francois 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] | ||
| A 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, Francois 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, Francois 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, Francois 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 Francois 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, Francois 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, Francois 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, Francois 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. Yivisaker, 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, Francois 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, Francois 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, Francois 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, Francois Gygi 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, Fracois 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, Francois 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, Francois 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 Francois 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, Francois 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, Francois 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, Francois Gygi, Daniel Wack, Ed Ratner and Giulia Galli Appl. Phys. Lett. 92, 043115 (2008) | ||