☰

Giulia Galli - Publications

Affiliations: 
Institute for Molecular Engineering University of Chicago, Chicago, IL 
Tree Info Similar researchers PubMed Report error

227 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Verma S, Mitra A, Jin Y, Haldar S, Vorwerk C, Hermes MR, Galli G, Gagliardi L. Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding. The Journal of Physical Chemistry Letters. 7703-7710. PMID 37606586 DOI: 10.1021/acs.jpclett.3c01875  0.448
2022 Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Galli G, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a  0.631
2021 Dong SS, Govoni M, Galli G. Machine learning dielectric screening for the simulation of excited state properties of molecules and materials. Chemical Science. 12: 4970-4980. PMID 34163744 DOI: 10.1039/d1sc00503k  0.719
2020 Zhang C, Giberti F, Sevgen E, de Pablo JJ, Gygi F, Galli G. Dissociation of salts in water under pressure. Nature Communications. 11: 3037. PMID 32546791 DOI: 10.1038/S41467-020-16704-9  0.354
2020 Ma H, Wang W, Kim S, Cheng MH, Govoni M, Galli G. PyCDFT: A Python package for constrained density functional theory. Journal of Computational Chemistry. PMID 32497321 DOI: 10.1002/Jcc.26354  0.36
2020 Rozsa V, Pham TA, Galli G. Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement. The Journal of Chemical Physics. 152: 124501. PMID 32241147 DOI: 10.1063/1.5143317  0.384
2020 Pan D, Galli G. A first principles method to determine speciation of carbonates in supercritical water. Nature Communications. 11: 421. PMID 31964878 DOI: 10.1038/S41467-019-14248-1  0.308
2020 Puligheddu M, Galli G. Atomistic simulations of the thermal conductivity of liquids Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.053801  0.372
2020 Wang W, Strohbeen PJ, Lee D, Zhou C, Kawasaki JK, Choi K, Liu M, Galli G. The Role of Surface Oxygen Vacancies in BiVO4 Chemistry of Materials. 32: 2899-2909. DOI: 10.1021/Acs.Chemmater.9B05047  0.367
2019 Yang H, Govoni M, Galli G. Improving the efficiency of GW calculations with approximate spectral decompositions of dielectric matrices. The Journal of Chemical Physics. 151: 224102. PMID 31837679 DOI: 10.1063/1.5126214  0.368
2019 Nguyen NL, Ma H, Govoni M, Gygi F, Galli G. Finite-Field Approach to Solving the Bethe-Salpeter Equation. Physical Review Letters. 122: 237402. PMID 31298883 DOI: 10.1103/Physrevlett.122.237402  0.369
2019 Galli G, Martin RM, Car R, Parrinello M. Structural and electronic properties of amorphous carbon. Physical Review Letters. 62: 555-558. PMID 10040265 DOI: 10.1103/Physrevlett.62.555  0.305
2019 Kim J, Mauri F, Galli G. Total-energy global optimizations using nonorthogonal localized orbitals. Physical Review. B, Condensed Matter. 52: 1640-1648. PMID 9981226 DOI: 10.1103/Physrevb.52.1640  0.34
2019 Zheng H, Govoni M, Galli G. Dielectric-dependent hybrid functionals for heterogeneous materials Physical Review Materials. 3: 73803. DOI: 10.1103/Physrevmaterials.3.073803  0.361
2019 Ghosh K, Ma H, Gavini V, Galli G. All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.043801  0.319
2018 Ma H, Govoni M, Gygi F, Galli G. A Finite-field Approach for GW Calculations Beyond the Random Phase Approximation. Journal of Chemical Theory and Computation. PMID 30521333 DOI: 10.1021/Acs.Jctc.8B00864  0.349
2018 Gerosa M, Gygi F, Govoni M, Galli G. The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers. Nature Materials. PMID 30374203 DOI: 10.1038/S41563-018-0192-4  0.362
2018 McAvoy RL, Govoni M, Galli G. Coupling First Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Applications to Carbon-based Nanostructures. Journal of Chemical Theory and Computation. PMID 30351009 DOI: 10.1021/Acs.Jctc.8B00728  0.345
2018 Scalise E, Srivastava V, Janke E, Talapin D, Galli G, Wippermann S. Surface chemistry and buried interfaces in all-inorganic nanocrystalline solids. Nature Nanotechnology. PMID 30013216 DOI: 10.1038/S41565-018-0189-9  0.345
2018 Rozsa V, Pan D, Giberti F, Galli G. Ab initio spectroscopy and ionic conductivity of water under Earth mantle conditions. Proceedings of the National Academy of Sciences of the United States of America. PMID 29915073 DOI: 10.1073/Pnas.1800123115  0.384
2018 Gaiduk AP, Gustafson JA, Gygi F, Galli G. First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional. The Journal of Physical Chemistry Letters. PMID 29768015 DOI: 10.1021/Acs.Jpclett.8B01017  0.776
2018 Sevgen E, Giberti F, Sidky H, Whitmer JK, Galli G, Gygi F, de Pablo JJ. Hierarchical Coupling of First Principles Molecular Dynamics with Advanced Sampling Methods. Journal of Chemical Theory and Computation. PMID 29694787 DOI: 10.1021/Acs.Jctc.8B00192  0.366
2018 Wu Q, Zhao D, Goldey MB, Filatov AS, Sharapov V, Colon YJ, Cai Z, Chen W, de Pablo JJ, Galli G, Yu L. Intra-molecular Charge Transfer and Electron Delocalization in Non-Fullerene Organic Solar Cells. Acs Applied Materials & Interfaces. PMID 29498504 DOI: 10.1021/Acsami.7B18717  0.332
2018 Govoni M, Galli G. Comparison of codes for many-body perturbation theory calculations of molecular systems. Journal of Chemical Theory and Computation. PMID 29397712 DOI: 10.1021/Acs.Jctc.7B00952  0.311
2018 Gaiduk AP, Pham TA, Govoni M, Paesani F, Galli G. Electron affinity of liquid water. Nature Communications. 9: 247. PMID 29339731 DOI: 10.1038/S41467-017-02673-Z  0.777
2018 Seo H, Ping Y, Galli G. Role of Point Defects in Enhancing the Conductivity of BiVO4 Chemistry of Materials. 30: 7793-7802. DOI: 10.1021/Acs.Chemmater.8B03201  0.354
2017 Pham TA, Govoni M, Seidel R, Bradforth SE, Schwegler E, Galli G. Electronic structure of aqueous solutions: Bridging the gap between theory and experiments. Science Advances. 3: e1603210. PMID 28691091 DOI: 10.1126/Sciadv.1603210  0.394
2017 Brawand NP, Govoni M, Vörös M, Galli G. Performance and self-consistency of the generalized dielectric dependent hybrid functional. Journal of Chemical Theory and Computation. PMID 28537727 DOI: 10.1021/Acs.Jctc.7B00368  0.308
2017 Kroupa DM, Vörös M, Brawand NP, McNichols BW, Miller EM, Gu J, Nozik AJ, Sellinger A, Galli G, Beard MC. Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification. Nature Communications. 8: 15257. PMID 28508866 DOI: 10.1038/Ncomms15257  0.317
2017 Goldey MB, Brawand NP, Vörös M, Galli G. Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory. Journal of Chemical Theory and Computation. PMID 28426221 DOI: 10.1021/Acs.Jctc.7B00088  0.327
2017 Giberti F, Vörös M, Galli G. Design of heterogeneous chalcogenide nanostructures with pressure-tunable gaps and without electronic trap states. Nano Letters. PMID 28287746 DOI: 10.1021/Acs.Nanolett.7B00283  0.361
2017 Gaiduk AP, Galli G. Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water. The Journal of Physical Chemistry Letters. PMID 28267335 DOI: 10.1021/Acs.Jpclett.7B00239  0.758
2017 Pham TA, Ping Y, Galli G. Modelling heterogeneous interfaces for solar water splitting. Nature Materials. PMID 28068314 DOI: 10.1038/Nmat4803  0.33
2017 Seo H, Ma H, Govoni M, Galli G. Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.075002  0.305
2017 Scherpelz P, Galli G. Optimizing surface defects for atomic-scale electronics: Si dangling bonds Physical Review Materials. 1: 21602. DOI: 10.1103/Physrevmaterials.1.021602  0.352
2017 Brawand NP, Goldey MB, Vörös M, Galli G. Defect States and Charge Transport in Quantum Dot Solids Chemistry of Materials. 29: 1255-1262. DOI: 10.1021/Acs.Chemmater.6B04631  0.31
2017 He Y, Galli G. Instability and Efficiency of Mixed Halide Perovskites CH3NH3AI3–xClx (A = Pb and Sn): A First-Principles, Computational Study Chemistry of Materials. 29: 689. DOI: 10.1021/Acs.Chemmater.6B04300  0.378
2017 Vörös M, Brawand NP, Galli G. Hydrogen Treatment as a Detergent of Electronic Trap States in Lead Chalcogenide Nanoparticles Chemistry of Materials. 2017: 2485-2493. DOI: 10.1021/Acs.Chemmater.6B04126  0.335
2016 Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, et al. Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics. 145: 124105. PMID 27782652 DOI: 10.1063/1.4961095  0.429
2016 Goldey MB, Reid D, de Pablo J, Galli G. Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport. Physical Chemistry Chemical Physics : Pccp. PMID 27722501 DOI: 10.1039/C6Cp04999K  0.332
2016 Scherpelz P, Govoni M, Hamada I, Galli G. Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids. Journal of Chemical Theory and Computation. PMID 27331614 DOI: 10.1021/Acs.Jctc.6B00114  0.349
2016 Gaiduk AP, Govoni M, Seidel R, Skone J, Winter B, Galli G. Photoelectron spectra of aqueous solutions from first principles. Journal of the American Chemical Society. PMID 27105336 DOI: 10.1021/Jacs.6B00225  0.771
2016 Seo H, Govoni M, Galli G. Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies. Scientific Reports. 6: 20803. PMID 26876901 DOI: 10.1038/Srep20803  0.304
2016 Skone JH, Govoni M, Galli G. Nonempirical range-separated hybrid functionals for solids and molecules Physical Review B. 93: 235106. DOI: 10.1103/Physrevb.93.235106  0.358
2015 Wan Q, Galli G. First-Principles Framework to Compute Sum-Frequency Generation Vibrational Spectra of Semiconductors and Insulators. Physical Review Letters. 115: 246404. PMID 26705645 DOI: 10.1103/Physrevlett.115.246404  0.341
2015 Govoni M, Galli G. Large Scale GW Calculations. Journal of Chemical Theory and Computation. 11: 2680-96. PMID 26575564 DOI: 10.1021/Ct500958P  0.382
2015 Gaiduk AP, Gygi F, Galli G. Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals. The Journal of Physical Chemistry Letters. 6: 2902-8. PMID 26267178 DOI: 10.1021/Acs.Jpclett.5B00901  0.758
2015 Opalka D, Pham TA, Sprik M, Galli G. Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles. The Journal of Physical Chemistry. B. 119: 9651-60. PMID 26132076 DOI: 10.1021/Acs.Jpcb.5B04189  0.365
2015 Ping Y, Goddard WA, Galli GA. Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier. Journal of the American Chemical Society. 137: 5264-7. PMID 25867053 DOI: 10.1021/Jacs.5B00798  0.372
2015 Brawand NP, Vörös M, Galli G. Surface dangling bonds are a cause of B-type blinking in Si nanoparticles. Nanoscale. 7: 3737-44. PMID 25644225 DOI: 10.1039/C4Nr06376G  0.317
2015 Ping Y, Galli G, Goddard WA. Electronic structure of IrO2: The role of the metal d orbitals Journal of Physical Chemistry C. 119: 11570-11577. DOI: 10.1021/Acs.Jpcc.5B00861  0.466
2014 Rocca D, Vörös M, Gali A, Galli G. Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm-Dancoff Approximation. Journal of Chemical Theory and Computation. 10: 3290-8. PMID 26588298 DOI: 10.1021/Ct5000956  0.366
2014 Wan Q, Spanu L, Gygi F, Galli G. Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals. The Journal of Physical Chemistry Letters. 5: 2562-7. PMID 26277943 DOI: 10.1021/Jz501168P  0.405
2014 Pham TA, Lee D, Schwegler E, Galli G. Interfacial effects on the band edges of functionalized si surfaces in liquid water. Journal of the American Chemical Society. 136: 17071-7. PMID 25402590 DOI: 10.1021/Ja5079865  0.42
2014 Zhang C, Galli G. Dipolar correlations in liquid water. The Journal of Chemical Physics. 141: 084504. PMID 25173018 DOI: 10.1063/1.4893638  0.361
2014 Opalka D, Pham TA, Sprik M, Galli G. The ionization potential of aqueous hydroxide computed using many-body perturbation theory. The Journal of Chemical Physics. 141: 034501. PMID 25053320 DOI: 10.1063/1.4887259  0.349
2014 He Y, Galli G. Nanostructured clathrate phonon glasses: beyond the rattling concept. Nano Letters. 14: 2920-5. PMID 24762084 DOI: 10.1021/Nl501021M  0.327
2014 Wippermann S, Vörös M, Gali A, Gygi F, Zimanyi GT, Galli G. Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS. Physical Review Letters. 112: 106801. PMID 24679319 DOI: 10.1103/Physrevlett.112.106801  0.343
2014 Skone JH, Govoni M, Galli G. Self-consistent hybrid functional for condensed systems Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.195112  0.321
2014 Pham TA, Zhang C, Schwegler E, Galli G. Probing the electronic structure of liquid water with many-body perturbation theory Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.060202  0.338
2014 Vörös M, Wippermann S, Somogyi B, Gali A, Rocca D, Galli G, Zimanyi GT. Germanium nanoparticles with non-diamond core structures for solar energy conversion Journal of Materials Chemistry A. 2: 9820-9827. DOI: 10.1039/C4Ta01543F  0.308
2014 He Y, Sui F, Kauzlarich SM, Galli G. Si-based Earth abundant clathrates for solar energy conversion Energy and Environmental Science. 7: 2598-2602. DOI: 10.1039/C4Ee00256C  0.33
2014 Huang P, Pham TA, Galli G, Schwegler E. Alumina(0001)/water interface: Structural properties and infrared spectra from first-principles molecular dynamics simulations Journal of Physical Chemistry C. 118: 8944-8951. DOI: 10.1021/Jp4123002  0.412
2014 Ping Y, Galli G. Optimizing the band edges of tungsten trioxide for water oxidation: A first-principles study Journal of Physical Chemistry C. 118: 6019-6028. DOI: 10.1021/Jp410497F  0.334
2014 He Y, Galli G. Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH3NH3AI3 (A = Pb and Sn) Chemistry of Materials. 26: 5394-5400. DOI: 10.1021/Cm5026766  0.304
2014 Gaiduk AP, Zhang C, Gygi F, Galli G. Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals Chemical Physics Letters. 604: 89-96. DOI: 10.1016/J.Cplett.2014.04.037  0.775
2013 Wippermann S, Vörös M, Rocca D, Gali A, Zimanyi G, Galli G. High-pressure core structures of Si nanoparticles for solar energy conversion. Physical Review Letters. 110: 046804. PMID 25166189 DOI: 10.1103/Physrevlett.110.046804  0.336
2013 Senesi R, Flammini D, Kolesnikov AI, Murray ED, Galli G, Andreani C. The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments. The Journal of Chemical Physics. 139: 074504. PMID 23968099 DOI: 10.1063/1.4818494  0.348
2013 Li T, Donadio D, Galli G. Ice nucleation at the nanoscale probes no man's land of water. Nature Communications. 4: 1887. PMID 23695681 DOI: 10.1038/Ncomms2918  0.331
2013 Zhang C, Pham TA, Gygi F, Galli G. Communication: electronic structure of the solvated chloride anion from first principles molecular dynamics. The Journal of Chemical Physics. 138: 181102. PMID 23676018 DOI: 10.1063/1.4804621  0.433
2013 Ping Y, Rocca D, Galli G. Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory. Chemical Society Reviews. 42: 2437-69. PMID 23426559 DOI: 10.1039/C3Cs00007A  0.361
2013 Ping Y, Rocca D, Galli G. Optical properties of tungsten trioxide from first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.165203  0.363
2013 Kaur A, Ylvisaker ER, Lu D, Pham TA, Galli G, Pickett WE. Spectral representation analysis of dielectric screening in solids and molecules Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.155144  0.344
2013 Anh Pham T, Li T, Nguyen HV, Shankar S, Gygi F, Galli G. Band offsets and dielectric properties of the amorphous Si 3N4/Si(100) interface: A first-principles study Applied Physics Letters. 102. DOI: 10.1063/1.4811481  0.365
2013 Zhang C, Gygi F, Galli G. Strongly anisotropic dielectric relaxation of water at the nanoscale Journal of Physical Chemistry Letters. 4: 2477-2481. DOI: 10.1021/Jz401108N  0.374
2012 Kulik HJ, Schwegler E, Galli G. Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy. The Journal of Physical Chemistry Letters. 3: 2653-8. PMID 26295887 DOI: 10.1021/Jz300932P  0.381
2012 He Y, Savi? I, Donadio D, Galli G. Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations. Physical Chemistry Chemical Physics : Pccp. 14: 16209-22. PMID 23060011 DOI: 10.1039/C2Cp42394D  0.325
2012 He Y, Galli G. Microscopic origin of the reduced thermal conductivity of silicon nanowires. Physical Review Letters. 108: 215901. PMID 23003281 DOI: 10.1103/Physrevlett.108.215901  0.336
2012 Pham TA, Huang P, Schwegler E, Galli G. First-principles study of the infrared spectra of the ice Ih (0001) surface. The Journal of Physical Chemistry. A. 116: 9255-60. PMID 22913799 DOI: 10.1021/Jp304249K  0.32
2012 Wan Q, Spanu L, Galli G. Solvation properties of microhydrated sulfate anion clusters: insights from ab initio calculations. The Journal of Physical Chemistry. B. 116: 9460-6. PMID 22794124 DOI: 10.1021/Jp303624Q  0.382
2012 Murray ÉD, Galli G. Dispersion interactions and vibrational effects in ice as a function of pressure: a first principles study. Physical Review Letters. 108: 105502. PMID 22463422 DOI: 10.1103/Physrevlett.108.105502  0.333
2012 Rocca D, Bai Z, Li RC, Galli G. A block variational procedure for the iterative diagonalization of non-Hermitian random-phase approximation matrices. The Journal of Chemical Physics. 136: 034111. PMID 22280748 DOI: 10.1063/1.3677667  0.305
2012 Ping Y, Rocca D, Lu D, Galli G. Ab initio calculations of absorption spectra of semiconducting nanowires within many-body perturbation theory Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.035316  0.375
2012 Li Y, Galli G. Vibrational properties of alkyl monolayers on Si(111) surfaces: Predictions from ab-initio calculations Applied Physics Letters. 100. DOI: 10.1063/1.3685489  0.349
2012 Ping Y, Li Y, Gygi F, Galli G. Tungsten oxide clathrates for water oxidation: A first principles study Chemistry of Materials. 24: 4252-4260. DOI: 10.1021/Cm3032225  0.32
2011 Zhang C, Donadio D, Gygi F, Galli G. First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals. Journal of Chemical Theory and Computation. 7: 1443-9. PMID 26610134 DOI: 10.1021/Ct2000952  0.42
2011 Zhang C, Wu J, Galli G, Gygi F. Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals. Journal of Chemical Theory and Computation. 7: 3054-61. PMID 26598149 DOI: 10.1021/Ct200329E  0.408
2011 Li T, Gygi F, Galli G. Tailored nanoheterojunctions for optimized light emission. Physical Review Letters. 107: 206805. PMID 22181758 DOI: 10.1103/Physrevlett.107.206805  0.327
2011 Li T, Donadio D, Russo G, Galli G. Homogeneous ice nucleation from supercooled water. Physical Chemistry Chemical Physics : Pccp. 13: 19807-13. PMID 21989826 DOI: 10.1039/C1Cp22167A  0.312
2011 Zhang C, Spanu L, Galli G. Entropy of liquid water from ab initio molecular dynamics. The Journal of Physical Chemistry. B. 115: 14190-5. PMID 21961845 DOI: 10.1021/Jp204981Y  0.4
2011 He Y, Donadio D, Galli G. Morphology and temperature dependence of the thermal conductivity of nanoporous SiGe. Nano Letters. 11: 3608-11. PMID 21859096 DOI: 10.1021/Nl201359Q  0.303
2011 He Y, Donadio D, Lee JH, Grossman JC, Galli G. Thermal transport in nanoporous silicon: interplay between disorder at mesoscopic and atomic scales. Acs Nano. 5: 1839-44. PMID 21309558 DOI: 10.1021/Nn2003184  0.317
2011 Spanua L, Donadio D, Hohl D, Schwegler E, Galli G. Stability of hydrocarbons at deep Earth pressures and temperatures Proceedings of the National Academy of Sciences of the United States of America. 108: 6843-6846. DOI: 10.1073/Pnas.1014804108  0.309
2010 Rocca D, Lu D, Galli G. Ab initio calculations of optical absorption spectra: solution of the Bethe-Salpeter equation within density matrix perturbation theory. The Journal of Chemical Physics. 133: 164109. PMID 21033777 DOI: 10.1063/1.3494540  0.37
2010 Lu D, Nguyen HV, Galli G. Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions. The Journal of Chemical Physics. 133: 154110. PMID 20969373 DOI: 10.1063/1.3494541  0.306
2010 Kulik HJ, Marzari N, Correa AA, Prendergast D, Schwegler E, Galli G. Local effects in the X-ray absorption spectrum of salt water. The Journal of Physical Chemistry. B. 114: 9594-601. PMID 20604517 DOI: 10.1021/Jp103526Y  0.64
2010 Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim CY, Galli G, Wang F. Emerging photoluminescence in monolayer MoS2. Nano Letters. 10: 1271-5. PMID 20229981 DOI: 10.1021/Nl903868W  0.304
2010 Donadio D, Galli G. Temperature dependence of the thermal conductivity of thin silicon nanowires. Nano Letters. 10: 847-51. PMID 20163124 DOI: 10.1021/Nl903268Y  0.325
2010 Nguyen HV, Galli G. A first-principles study of weakly bound molecules using exact exchange and the random phase approximation. The Journal of Chemical Physics. 132: 044109. PMID 20113021 DOI: 10.1063/1.3299247  0.331
2010 Li Y, Lu D, Nguyen HV, Galli G. Van der waals interactions in molecular assemblies from first-principles calculations. The Journal of Physical Chemistry. A. 114: 1944-52. PMID 20043660 DOI: 10.1021/Jp9095425  0.337
2010 Steele RP, Distasio RA, Head-Gordon M, Li Y, Galli G. The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers. Physical Chemistry Chemical Physics : Pccp. 12: 82-96. PMID 20024447 DOI: 10.1039/B902194A  0.34
2010 Kaur A, Ylvisaker ER, Li Y, Galli G, Pickett WE. First-principles study of electronic and vibrational properties ofBaHfN2 Physical Review B. 82. DOI: 10.1103/Physrevb.82.155125  0.335
2010 Li Y, Galli G. Electronic and spectroscopic properties of the hydrogen-terminated Si(111) surface from ab initio calculations Physical Review B. 82: 45321. DOI: 10.1103/Physrevb.82.045321  0.37
2010 Donadio D, Spanu L, Duchemin I, Gygi F, Galli G. Ab initio investigation of the melting line of nitrogen at high pressure Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.020102  0.327
2010 Zhang C, Donadio D, Galli G. First-Principle Analysis of the IR Stretching Band of Liquid Water Journal of Physical Chemistry Letters. 1: 1398-1402. DOI: 10.1021/Jz100232Z  0.356
2010 Aliano A, Li Y, Cicero G, Galli G. Structural and electronic properties of the methyl-terminated Si(111) surface Journal of Physical Chemistry C. 114: 11898-11902. DOI: 10.1021/Jp102028Z  0.373
2009 Li Y, Lu D, Galli G. Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111). Journal of Chemical Theory and Computation. 5: 881-6. PMID 26609596 DOI: 10.1021/Ct800465F  0.344
2009 Spanu L, Sorella S, Galli G. Nature and strength of interlayer binding in graphite. Physical Review Letters. 103: 196401. PMID 20365938 DOI: 10.1103/Physrevlett.103.196401  0.357
2009 Li T, Donadio D, Galli G. Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon. The Journal of Chemical Physics. 131: 224519. PMID 20001069 DOI: 10.1063/1.3268346  0.356
2009 Gali A, Vörös M, Rocca D, Zimanyi GT, Galli G. High-energy excitations in silicon nanoparticles. Nano Letters. 9: 3780-5. PMID 19785388 DOI: 10.1021/Nl901970U  0.308
2009 Li T, Donadio D, Ghiringhelli LM, Galli G. Surface-induced crystallization in supercooled tetrahedral liquids. Nature Materials. 8: 726-30. PMID 19668207 DOI: 10.1038/Nmat2508  0.332
2009 Lu D, Li Y, Rocca D, Galli G. Ab initio calculation of van der Waals bonded molecular crystals. Physical Review Letters. 102: 206411. PMID 19519054 DOI: 10.1103/Physrevlett.102.206411  0.372
2009 Donadio D, Galli G. Atomistic simulations of heat transport in silicon nanowires. Physical Review Letters. 102: 195901. PMID 19518975 DOI: 10.1103/Physrevlett.102.195901  0.326
2009 Spanu L, Donadio D, Hohl D, Galli G. Theoretical investigation of methane under pressure. The Journal of Chemical Physics. 130: 164520. PMID 19405607 DOI: 10.1063/1.3120487  0.305
2009 Donadio D, Cicero G, Schwegler E, Sharma M, Galli G. Electronic effects in the IR spectrum of water under confinement. The Journal of Physical Chemistry. B. 113: 4170-5. PMID 19231886 DOI: 10.1021/Jp807709Z  0.414
2009 Ogitsu T, Gygi F, Reed J, Motome Y, Schwegler E, Galli G. Imperfect crystal and unusual semiconductor: boron, a frustrated element. Journal of the American Chemical Society. 131: 1903-9. PMID 19191703 DOI: 10.1021/Ja807622W  0.323
2009 Wilson HF, Lu D, Gygi F, Galli G. Iterative calculations of dielectric eigenvalue spectra Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.245106  0.306
2009 Huang P, Schwegler E, Galli G. Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings Journal of Physical Chemistry C. 113: 8696-8700. DOI: 10.1021/Jp811060Y  0.332
2008 Li Y, Galli G, Gygi F. Electronic structure of thiolate-covered gold nanoparticles: Au102(MBA)44. Acs Nano. 2: 1896-902. PMID 19206430 DOI: 10.1021/Nn800340F  0.359
2008 Sharma M, Donadio D, Schwegler E, Galli G. Probing properties of water under confinement: infrared spectra. Nano Letters. 8: 2959-62. PMID 18680386 DOI: 10.1021/Nl8018643  0.385
2008 Lu D, Gygi F, Galli G. Dielectric properties of ice and liquid water from first-principles calculations. Physical Review Letters. 100: 147601. PMID 18518071 DOI: 10.1103/Physrevlett.100.147601  0.37
2008 Vo TT, Williamson AJ, Lordi V, Galli G. Atomistic design of thermoelectric properties of silicon nanowires. Nano Letters. 8: 1111-4. PMID 18302325 DOI: 10.1021/Nl073231D  0.343
2008 Cicero G, Grossman JC, Schwegler E, Gygi F, Galli G. Water confined in nanotubes and between graphene sheets: a first principle study. Journal of the American Chemical Society. 130: 1871-8. PMID 18211065 DOI: 10.1021/Ja074418+  0.378
2008 Allesch M, Lightstone FC, Schwegler E, Galli G. First principles and classical molecular dynamics simulations of solvated benzene. The Journal of Chemical Physics. 128: 014501. PMID 18190198 DOI: 10.1063/1.2806288  0.376
2008 Chen W, Sharma M, Resta R, Galli G, Car R. Role of dipolar correlations in the infrared spectra of water and ice Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.245114  0.354
2008 Hamel S, Williamson AJ, Wilson HF, Gygi F, Galli G, Ratner E, Wack D. First-principles calculations of the dielectric properties of silicon nanostructures Applied Physics Letters. 92. DOI: 10.1063/1.2839332  0.372
2008 Li Y, Lu D, Swanson SA, Scott JC, Galli G. Microscopic characterization of the interface between aromatic isocyanides and Au(111): A first-principles investigation Journal of Physical Chemistry C. 112: 6413-6421. DOI: 10.1021/Jp7111044  0.396
2008 Zaitseva N, Hamel S, Dai ZR, Saw C, Williamson A, Galli G. Effect of nitrogen on the stability of silicon nanocrystals produced by decomposition of alkyl silanes Journal of Physical Chemistry C. 112: 3585-3590. DOI: 10.1021/Jp0776255  0.328
2007 Friddle RW, Lemieux MC, Cicero G, Artyukhin AB, Tsukruk VV, Grossman JC, Galli G, Noy A. Single functional group interactions with individual carbon nanotubes. Nature Nanotechnology. 2: 692-7. PMID 18654407 DOI: 10.1038/Nnano.2007.334  0.311
2007 Riposan A, Li Y, Tan YH, Galli G, Liu GY. Structural characterization of aldehyde-terminated self-assembled monolayers. The Journal of Physical Chemistry. A. 111: 12727-39. PMID 18052310 DOI: 10.1021/Jp076124G  0.314
2007 Galli G. Dissecting hydrophobicity. Proceedings of the National Academy of Sciences of the United States of America. 104: 2557-8. PMID 17299034 DOI: 10.1073/Pnas.0700176104  0.361
2007 Allesch M, Schwegler E, Galli G. Structure of hydrophobic hydration of benzene and hexafluorobenzene from first principles. The Journal of Physical Chemistry. B. 111: 1081-9. PMID 17266261 DOI: 10.1021/Jp065429C  0.387
2007 Lee JH, Grossman JC, Reed J, Galli G. Lattice thermal conductivity of nanoporous Si: Molecular dynamics study Applied Physics Letters. 91. DOI: 10.1063/1.2817739  0.333
2007 Li T, Galli G. Electronic properties of MoS2 nanoparticles Journal of Physical Chemistry C. 111: 16192-16196. DOI: 10.1021/Jp075424V  0.332
2006 Prendergast D, Galli G. X-ray absorption spectra of water from first principles calculations. Physical Review Letters. 96: 215502. PMID 16803246 DOI: 10.1103/Physrevlett.96.215502  0.376
2006 Correa AA, Bonev SA, Galli G. Carbon under extreme conditions: phase boundaries and electronic properties from first-principles theory. Proceedings of the National Academy of Sciences of the United States of America. 103: 1204-8. PMID 16432191 DOI: 10.1073/Pnas.0510489103  0.618
2006 Catellani A, Cicero G, Galli G. Wetting behavior of low-index cubic SiC surfaces. The Journal of Chemical Physics. 124: 024707. PMID 16422626 DOI: 10.1063/1.2140690  0.353
2006 Dal Negro L, Hamel S, Zaitseva N, Yi JH, Williamson A, Stolfi M, Michel J, Galli G, Kimerling LC. Synthesis, characterization, and modeling of nitrogen-passivated colloidal and thin film silicon nanocrystals Ieee Journal On Selected Topics in Quantum Electronics. 12: 1151-1163. DOI: 10.1109/Jstqe.2006.883693  0.318
2006 Vo T, Williamson AJ, Galli G. First principles simulations of the structural and electronic properties of silicon nanowires Physical Review B. 74: 45116. DOI: 10.1103/Physrevb.74.045116  0.362
2006 Cicero G, Grossmann JC, Galli G. Adhesion of single functional groups to individual carbon nanotubes: Electronic effects probed byab initiocalculations Physical Review B. 74. DOI: 10.1103/Physrevb.74.035425  0.357
2006 Negro LD, Yi JH, Hiltunen M, Michel J, Kimerling LC, Hamel S, Williamson AJ, Galli G, Chang T-F, Sukhovatkin V, Sargent EH. Light-emitting silicon-rich nitride systems and photonic structures Journal of Experimental Nanoscience. 1: 29-50. DOI: 10.1080/17458080500469310  0.319
2005 Kanai Y, Cicero G, Selloni A, Car R, Galli G. A theoretical study of biotin chemisorption on Si-SiC(001) surfaces. The Journal of Physical Chemistry. B. 109: 13656-62. PMID 16852711 DOI: 10.1021/Jp051360H  0.368
2005 Reboredo FA, Galli G. Theory of alkyl-terminated silicon quantum dots. The Journal of Physical Chemistry. B. 109: 1072-8. PMID 16851062 DOI: 10.1021/Jp0462254  0.338
2005 Umari P, Willamson AJ, Galli G, Marzari N. Dielectric response of periodic systems from quantum Monte Carlo calculations. Physical Review Letters. 95: 207602. PMID 16384099 DOI: 10.1103/Physrevlett.95.207602  0.343
2005 Drummond ND, Williamson AJ, Needs RJ, Galli G. Electron emission from diamondoids: a diffusion quantum Monte Carlo study. Physical Review Letters. 95: 096801. PMID 16197235 DOI: 10.1103/Physrevlett.95.096801  0.381
2005 Raty JY, Gygi F, Galli G. Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations. Physical Review Letters. 95: 096103. PMID 16197231 DOI: 10.1103/Physrevlett.95.096103  0.309
2005 Prendergast D, Grossman JC, Galli G. The electronic structure of liquid water within density-functional theory. The Journal of Chemical Physics. 123: 014501. PMID 16035849 DOI: 10.1063/1.1940612  0.421
2005 Galli G. Solid-state physics: doping the undopable. Nature. 436: 32-3. PMID 16001049 DOI: 10.1038/436032A  0.32
2005 Cicero G, Grossman JC, Catellani A, Galli G. Water at a hydrophilic solid surface probed by ab initio molecular dynamics: inhomogeneous thin layers of dense fluid. Journal of the American Chemical Society. 127: 6830-5. PMID 15869306 DOI: 10.1021/Ja042963U  0.402
2005 Gygi F, Galli G. Ab initio simulation in extreme conditions Materials Today. 8: 26-32. DOI: 10.1016/S1369-7021(05)71157-3  0.382
2005 Raty J, Galli G. Optical properties and structure of nanodiamonds Journal of Electroanalytical Chemistry. 584: 9-12. DOI: 10.1016/J.Jelechem.2004.10.032  0.348
2005 Raty J, Galli G. First principle study of nanodiamond optical and electronic properties Computer Physics Communications. 169: 14-19. DOI: 10.1016/J.Cpc.2005.03.005  0.344
2004 Prendergast D, Grossman JC, Williamson AJ, Fattebert JL, Galli G. Optical properties of silicon clusters in the presence of water: a first principles theoretical analysis. Journal of the American Chemical Society. 126: 13827-37. PMID 15493943 DOI: 10.1021/Ja048038P  0.364
2004 Bonev SA, Schwegler E, Ogitsu T, Galli G. A quantum fluid of metallic hydrogen suggested by first-principles calculations. Nature. 431: 669-72. PMID 15470423 DOI: 10.1038/Nature02968  0.327
2004 Schwegler E, Grossman JC, Gygi F, Galli G. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II. The Journal of Chemical Physics. 121: 5400-9. PMID 15352834 DOI: 10.1063/1.1782074  0.367
2004 Cicero G, Catellani A, Galli G. Atomic control of water interaction with biocompatible surfaces: the case of SiC(001). Physical Review Letters. 93: 016102. PMID 15323996 DOI: 10.1103/Physrevlett.93.016102  0.355
2004 Draeger EW, Grossman JC, Williamson AJ, Galli G. Optical properties of passivated silicon nanoclusters: the role of synthesis. The Journal of Chemical Physics. 120: 10807-14. PMID 15268108 DOI: 10.1063/1.1738633  0.323
2004 Manaa MR, Reed EJ, Fried LE, Galli G, Gygi F. Early chemistry in hot and dense nitromethane: molecular dynamics simulations. The Journal of Chemical Physics. 120: 10146-53. PMID 15268037 DOI: 10.1063/1.1724820  0.324
2004 Hood RQ, Galli G. Insulator to metal transition in fluid deuterium. The Journal of Chemical Physics. 120: 5691-4. PMID 15267446 DOI: 10.1063/1.1649734  0.344
2004 Allesch M, Schwegler E, Gygi F, Galli G. A first principles simulation of rigid water. The Journal of Chemical Physics. 120: 5192-8. PMID 15267390 DOI: 10.1063/1.1647529  0.365
2004 Grossman JC, Schwegler E, Draeger EW, Gygi F, Galli G. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. The Journal of Chemical Physics. 120: 300-11. PMID 15267290 DOI: 10.1063/1.1630560  0.308
2004 Puzder A, Williamson AJ, Gygi F, Galli G. Self-healing of CdSe nanocrystals: first-principles calculations. Physical Review Letters. 92: 217401. PMID 15245315 DOI: 10.1103/Physrevlett.92.217401  0.352
2004 Cai W, Galli G. Ab initio calculations in a uniform magnetic field using periodic supercells. Physical Review Letters. 92: 186402. PMID 15169514 DOI: 10.1103/Physrevlett.92.186402  0.343
2004 Bonev SA, Militzer B, Galli G. Ab initio simulations of dense liquid deuterium: Comparison with gas-gun shock-wave experiments Physical Review B - Condensed Matter and Materials Physics. 69: 141011-141016. DOI: 10.1103/Physrevb.69.014101  0.344
2004 Reboredo FA, Pizzagalli L, Galli G. Computational Engineering of the Stability and Optical Gaps of SiC Quantum Dots Nano Letters. 4: 801-804. DOI: 10.1021/Nl049876K  0.301
2004 Williamson AJ, Bostedt C, Van Buuren T, Willey TM, Terminello LJ, Galli G, Pizzagalli L. Probing the electronic density of states of germanium nanoparticles: A method for determining atomic structure Nano Letters. 4: 1041-1045. DOI: 10.1021/Nl049654M  0.364
2004 Puzder A, Williamson AJ, Zaitseva N, Galli G, Manna L, Alivisatos AP. The Effect of Organic Ligand Binding on the Growth of CdSe Nanoparticles Probed by Ab Initio Calculations Nano Letters. 4: 2361-2365. DOI: 10.1021/Nl0485861  0.318
2004 Gerion D, Zaitseva N, Saw C, Casula MF, Fakra S, Buuren TV, Galli G. Solution Synthesis of Germanium Nanocrystals: Success and Open Challenges Nano Letters. 4: 597-602. DOI: 10.1021/Nl035231T  0.302
2004 Cicero G, Galli G, Catellani A. Interaction of water molecules with SiC(001) surfaces Journal of Physical Chemistry B. 108: 16518-16524. DOI: 10.1021/Jp0471599  0.392
2004 Grossman JC, Schwegler E, Galli G. Quantum and classical molecular dynamics simulations of hydrophobic hydration structure around small solutes Journal of Physical Chemistry B. 108: 15865-15872. DOI: 10.1021/Jp0470187  0.337
2003 Militzer B, Gygi F, Galli G. Structure and bonding of dense liquid oxygen from first principles simulations. Physical Review Letters. 91: 265503. PMID 14754064 DOI: 10.1103/Physrevlett.91.265503  0.346
2003 Reboredo FA, Schwegler E, Galli G. Optically activated functionalization reactions in Si quantum dots. Journal of the American Chemical Society. 125: 15243-9. PMID 14653759 DOI: 10.1021/Ja035254+  0.323
2003 Raty JY, Galli G. Ultradispersity of diamond at the nanoscale. Nature Materials. 2: 792-5. PMID 14634641 DOI: 10.1038/Nmat1018  0.316
2003 Puzder A, Williamson AJ, Reboredo FA, Galli G. Structural stability and optical properties of nanomaterials with reconstructed surfaces. Physical Review Letters. 91: 157405. PMID 14611496 DOI: 10.1103/Physrevlett.91.157405  0.333
2003 Ogitsu T, Schwegler E, Gygi F, Galli G. Melting of lithium hydride under pressure. Physical Review Letters. 91: 175502. PMID 14611356 DOI: 10.1103/Physrevlett.91.175502  0.307
2003 Bonev SA, Gygi F, Ogitsu T, Galli G. High-pressure molecular phases of solid carbon dioxide. Physical Review Letters. 91: 065501. PMID 12935085 DOI: 10.1103/Physrevlett.91.065501  0.312
2003 Draeger EW, Grossman JC, Williamson AJ, Galli G. Influence of synthesis conditions on the structural and optical properties of passivated silicon nanoclusters. Physical Review Letters. 90: 167402. PMID 12732006 DOI: 10.1103/Physrevlett.90.167402  0.315
2003 Puzder A, Williamson AJ, Grossman JC, Galli G. Computational studies of the optical emission of silicon nanocrystals. Journal of the American Chemical Society. 125: 2786-91. PMID 12603167 DOI: 10.1021/Ja0293296  0.331
2003 Raty JY, Galli G, Bostedt C, Van Buuren TW, Terminello LJ. Quantum confinement and fullerenelike surface reconstructions in nanodiamonds. Physical Review Letters. 90: 037401. PMID 12570521 DOI: 10.1103/Physrevlett.90.037401  0.327
2003 Benedict LX, Puzder A, Williamson AJ, Grossman JC, Galli G, Klepeis JE, Raty JY, Pankratov O. Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation Physical Review B - Condensed Matter and Materials Physics. 68: 853101-853108. DOI: 10.1103/Physrevb.68.085310  0.348
2003 Zuppiroli L, Bieber A, Michoud D, Galli G, Gygi F, Bussac MN, André JJ. Polaron formation and symmetry breaking Chemical Physics Letters. 374: 7-12. DOI: 10.1016/S0009-2614(03)00646-8  0.337
2003 Draeger EW, Grossman JC, Williamson AJ, Galli G. Synthesis dynamics of passivated silicon nanoclusters Physica Status Solidi (B) Basic Research. 239: 11-18. DOI: 10.1002/Pssb.200303232  0.319
2002 Williamson AJ, Grossman JC, Hood RQ, Puzder A, Galli G. Quantum Monte Carlo calculations of nanostructure optical gaps: application to silicon quantum dots. Physical Review Letters. 89: 196803. PMID 12443140 DOI: 10.1103/Physrevlett.89.196803  0.329
2002 Wu CJ, Glosli JN, Galli G, Ree FH. Liquid-liquid phase transition in elemental carbon: a first-principles investigation. Physical Review Letters. 89: 135701. PMID 12225040 DOI: 10.1103/Physrevlett.89.135701  0.335
2002 Puzder A, Williamson AJ, Grossman JC, Galli G. Surface chemistry of silicon nanoclusters. Physical Review Letters. 88: 097401. PMID 11864049 DOI: 10.1103/Physrevlett.88.097401  0.353
2002 Gygi F, Galli G. Electronic excitations and the compressibility of deuterium Physical Review B - Condensed Matter and Materials Physics. 65: 2201021-2201024. DOI: 10.1103/Physrevb.65.220102  0.331
2002 Puzder A, Williamson AJ, Grossman JC, Galli G. Surface control of optical properties in silicon nanoclusters Journal of Chemical Physics. 117: 6721-6729. DOI: 10.1063/1.1504707  0.336
2002 Puzder A, Williamson AJ, Grossman JC, Galli G. Passivation effects of silicon nanoclusters Materials Science and Engineering B: Solid-State Materials For Advanced Technology. 96: 80-85. DOI: 10.1016/S0921-5107(02)00295-7  0.369
2002 Catellani A, Galli G. Theoretical studies of silicon carbide surfaces Progress in Surface Science. 69: 101-124. DOI: 10.1016/S0079-6816(01)00048-X  0.364
2002 Puzder A, Williamson AJ, Grossman JC, Galli G. Simulation of semiconductor nanostructures Physica Status Solidi (B) Basic Research. 233: 39-48. DOI: 10.1002/1521-3951(200209)233:1<39::Aid-Pssb39>3.0.Co;2-A  0.37
2001 Schwegler E, Galli G, Gygi F, Hood RQ. Dissociation of water under pressure. Physical Review Letters. 87: 265501. PMID 11800838 DOI: 10.1103/Physrevlett.87.265501  0.352
2001 Pizzagalli L, Galli G, Klepeis JE, Gygi Fo. Structure and stability of germanium nanoparticles Physical Review B. 63: 165324. DOI: 10.1103/Physrevb.63.165324  0.349
2001 Catellani A, Galli G. Defects at the carbon terminated SiC(001) surface Diamond and Related Materials. 10: 1259-1263. DOI: 10.1016/S0925-9635(00)00449-0  0.337
2001 Lightstone FC, Schwegler E, Hood RQ, Gygi F, Galli G. A first principles molecular dynamics simulation of the hydrated magnesium ion Chemical Physics Letters. 343: 549-555. DOI: 10.1016/S0009-2614(01)00735-7  0.368
2000 Schwegler E, Galli G, Gygi F. Water under pressure Physical Review Letters. 84: 2429-32. PMID 11018902 DOI: 10.1103/Physrevlett.84.2429  0.373
2000 Galli G, Hood RQ, Hazi AU, Gygi F. Ab initio simulations of compressed liquid deuterium Physical Review B - Condensed Matter and Materials Physics. 61: 909-912. DOI: 10.1103/Physrevb.61.909  0.329
2000 White JA, Schwegler E, Galli G, Gygi F. The solvation of Na+ in water: First-principles simulations Journal of Chemical Physics. 113: 4668-4673. DOI: 10.1063/1.1288688  0.358
2000 Galli G, Pizzagalli L, Catellani A, Gygi F, Baratoff A. Physical properties of cubic SiC(001) surfaces from first-principles simulations Applied Surface Science. 162: 1-8. DOI: 10.1016/S0169-4332(00)00162-8  0.308
2000 Haerle R, Baldereschi A, Galli G. Structural models of amorphous carbon and its surfaces by tight-binding molecular dynamics Journal of Non-Crystalline Solids. 266: 740-745. DOI: 10.1016/S0022-3093(99)00793-0  0.354
2000 Galli G. Large‐Scale Electronic Structure Calculations Using Linear Scaling Methods Physica Status Solidi B-Basic Solid State Physics. 217: 231-249. DOI: 10.1002/(Sici)1521-3951(200001)217:1<231::Aid-Pssb231>3.0.Co;2-I  0.347
1999 Galli G, Catellani A, Gygi F. Wetting silicon carbide with nitrogen: A theoretical study Physical Review Letters. 83: 2006-2009. DOI: 10.1103/Physrevlett.83.2006  0.3
1999 Galli G, Gygi F, Catellani A. Quantum mechanical simulations of microfracture in a complex material Physical Review Letters. 82: 3476-3479. DOI: 10.1103/Physrevlett.82.3476  0.31
1999 Pizzagalli L, Catellani A, Galli G, Gygi F, Baratoff A. Theoretical study of the (3 × 2) reconstruction of β-SiC(001) Physical Review B. 60. DOI: 10.1103/Physrevb.60.R5129  0.315
1999 Haerle R, Galli G, Baldereschi A. Structural models of amorphous carbon surfaces Applied Physics Letters. 75: 1718-1720. DOI: 10.1063/1.124836  0.317
1998 Galli G, Gygi F, Golaz JC. Vibrational and electronic properties of neutral and negatively charged C20 clusters Physical Review B - Condensed Matter and Materials Physics. 57: 1860-1867. DOI: 10.1103/Physrevb.57.1860  0.36
1998 Catellani A, Galli G, Gygi F. First-principles calculations of SiC(001) surface core level shifts Applied Physics Letters. 72: 1902-1904. DOI: 10.1063/1.121221  0.358
1998 Galli G. Tight-binding molecular dynamics for carbon systems: Fullerenes on surfaces Computational Materials Science. 12: 242-258. DOI: 10.1016/S0927-0256(98)00031-7  0.315
1997 Galli G, Catellani A, Gygi F. The Role of Preparation Conditions on the SIC(001) Surface Reconstructions: A First Principles Study Mrs Proceedings. 492. DOI: 10.1557/Proc-492-59  0.311
1997 Galli G, Kim J, Canning A, Raerle R. Large Scale Quantum Simulations Using Tight-Binding Hamiltonians and Linear Scaling Methods Mrs Proceedings. 491: 425. DOI: 10.1557/Proc-491-425  0.326
1996 De Vita A, Galli G, Canning A, Car R. A microscopic model for surface-induced diamond-to-graphite transitions Nature. 379: 523-526. DOI: 10.1038/379523A0  0.311
1996 De Vita A, Galli G, Canning A, Car R. Graphitization of diamond (111) studied by first principles molecular dynamics Applied Surface Science. 104: 297-303. DOI: 10.1016/S0169-4332(96)00161-4  0.376
1996 Canning A, Galli G, Mauri F, De Vita A, Car R. O(N) tight-binding molecular dynamics on massively parallel computers: An orbital decomposition approach Computer Physics Communications. 94: 89-102. DOI: 10.1016/0010-4655(96)00009-4  0.313
1995 Gygi F, Galli G. Real-space adaptive-coordinate electronic-structure calculations Physical Review B. 52. DOI: 10.1103/Physrevb.52.R2229  0.31
1994 Galli G, Mauri F. Large scsle quantum simulations: C60 Impacts on a semiconducting surface. Physical Review Letters. 73: 3471-3474. PMID 10057389 DOI: 10.1103/Physrevlett.73.3471  0.323
1994 Mauri F, Galli G. Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling. Physical Review B. 50: 4316-4326. PMID 9976730 DOI: 10.1103/Physrevb.50.4316  0.373
1994 Kirchhoff F, Binggeli N, Galli G, Massidda S. Structural and bonding properties of solid tellurium from first-principles calculations. Physical Review. B, Condensed Matter. 50: 9063-9071. PMID 9974948 DOI: 10.1103/Physrevb.50.9063  0.351
1994 Finocchi F, Galli G. Ab initio study of hydrogenation effects in amorphous silicon carbide. Physical Review B. 50: 7393-7397. PMID 9974718 DOI: 10.1103/Physrevb.50.7393  0.301
1993 Mauri F, Galli G, Car R. Orbital formulation for electronic-structure calculations with linear system-size scaling. Physical Review. B, Condensed Matter. 47: 9973-9976. PMID 10005088 DOI: 10.1103/Physrevb.47.9973  0.357
1993 Iarlori S, Galli G, Gygi F, Parrinello M, Tosatti E. Reconstruction of the diamond (1 1 1) surface Physica B: Physics of Condensed Matter. 185: 539-541. DOI: 10.1016/0921-4526(93)90291-D  0.302
1992 Galli G, Parrinello M. Large scale electronic structure calculations. Physical Review Letters. 69: 3547-3550. PMID 10046849 DOI: 10.1103/Physrevlett.69.3547  0.359
1992 Finocchi F, Galli G, Parrinello M, Bertoni CM. Microscopic struture of amorphous covalent alloys probed by ab initio molecular dynamics: SiC. Physical Review Letters. 68: 3044-3047. PMID 10045593 DOI: 10.1103/Physrevlett.68.3044  0.328
1992 Iarlori S, Galli G, Gygi F, Parrinello M, Tosatti E. Reconstruction of the diamond (111) surface Physical Review Letters. 69: 2947-2950. DOI: 10.1103/Physrevlett.69.2947  0.34
1991 Galli G, Parrinello M. Theoretical study of molten KSi Journal of Chemical Physics. 95: 7504-7512. DOI: 10.1063/1.461376  0.395
1990 Galli G, Martin RM, Car R, Parrinello M. Ab initio calculation of properties of carbon in the amorphous and liquid states. Physical Review. B, Condensed Matter. 42: 7470-7482. PMID 9994892 DOI: 10.1103/Physrevb.42.7470  0.332
1989 Galli G, Martin RM, Car R, Parrinello M. Carbon: The nature of the liquid state. Physical Review Letters. 63: 988-991. PMID 10041240 DOI: 10.1103/Physrevlett.63.988  0.377
1989 Ballone P, Galli G. Bonding properties of mercury dimers in the pseudopotential local-density-approximation scheme. Physical Review B. 40: 8563-8566. PMID 9991330 DOI: 10.1103/Physrevb.40.8563  0.37
1987 Andreoni W, Galli G. Structural classification of polyatomic molecules based on valence electron orbital radii: AB3 and A2B2 compounds. Physical Review Letters. 58: 2742-2745. PMID 10034838 DOI: 10.1103/Physrevlett.58.2742  0.309
Show low-probability matches.