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 |
|
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