Publications

First-principles simulations of heat transport
Marcello Puligheddu, Francois Gygi, and Giulia Galli
Phys. Rev. Materials,Rapid Comm. In Press (2017)
Optimizing surface defects for atomic-scale electronics: Si dangling bonds
Peter Scherpelz and Giulia Galli
Phys. Rev. Materials 1, 021602(R), Accepted (2017)
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)
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)
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), pp 2581-2590 (2017)
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), pp 2547–2553 (2017)
Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water
Alex P. Gaiduk and Giulia Galli
J. Phys. Chem. Lett. 8, pp 1496–1502 (2017)
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, pp 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, pp 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 Greenwood, Alexander Filatov, Audrey Gallagher, Giulia Galli, and John Anderson
Inorg. Chem. 56 (6), pp 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), pp. 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), pp 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), pp 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 target="_blank"] [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. 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, 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)