Giulia Galli - Publications

Affiliations: 
Institute for Molecular Engineering University of Chicago, Chicago, IL 

187 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
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  0.32
2021 Ma H, Sheng N, Govoni M, Galli G. Quantum Embedding Theory for Strongly Correlated States in Materials. Journal of Chemical Theory and Computation. PMID 33739106 DOI: 10.1021/acs.jctc.0c01258  0.32
2020 Ma H, Sheng N, Govoni M, Galli G. First-principles studies of strongly correlated states in defect spin qubits in diamond. Physical Chemistry Chemical Physics : Pccp. PMID 33084673 DOI: 10.1039/d0cp04585c  0.32
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  0.52
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  0.32
2020 Ma H, Govoni M, Gygi F, Galli G. Correction to A Finite-Field Approach for Calculations beyond the Random Phase Approximation. Journal of Chemical Theory and Computation. PMID 32181645 DOI: 10.1021/Acs.Jctc.0C00221  0.52
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  0.32
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  0.52
2019 Govoni M, Munakami M, Tanikanti A, Skone JH, Runesha HB, Giberti F, de Pablo J, Galli G. Qresp, a tool for curating, discovering and exploring reproducible scientific papers. Scientific Data. 6: 190002. PMID 30694229 DOI: 10.1038/Sdata.2019.2  0.32
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  0.32
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  0.52
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  0.52
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  0.32
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  1
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  0.52
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  0.32
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  1
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  0.44
2017 Tian B, Rogers JA, Yang P, Bao Z, Melosh NA, Gorodetsky A, Lu T, Anikeeva P, Cifra M, Cestellos-Blanco S, Carvalho-de-Souza J, Bezanilla F, Liu J, Hjort M, Cao Y, ... ... Galli G, et al. Roadmap on semiconductor-cell biointerfaces. Physical Biology. PMID 29205173 DOI: 10.1088/1478-3975/Aa9F34  0.52
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  0.32
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  0.32
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  1
2017 Pham TA, Ping Y, Galli G. Modelling heterogeneous interfaces for solar water splitting. Nature Materials. PMID 28068314 DOI: 10.1038/Nmat4803  0.44
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  0.32
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  0.52
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  0.32
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  1
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  0.32
2016 Brawand NP, Vörös M, Govoni M, Galli G. Generalization of dielectric-dependent hybrid functionals to finite systems Physical Review X. 6: 41002. DOI: 10.1103/Physrevx.6.041002  0.32
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  0.32
2016 Wippermann S, He Y, Vörös M, Galli G. Novel silicon phases and nanostructures for solar energy conversion Applied Physics Reviews. 3. DOI: 10.1063/1.4961724  0.52
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  0.52
2015 Govoni M, Galli G. Large Scale GW Calculations. Journal of Chemical Theory and Computation. 11: 2680-96. PMID 26575564 DOI: 10.1021/Ct500958P  0.32
2015 Kim TW, Ping Y, Galli GA, Choi KS. Simultaneous enhancements in photon absorption and charge transport of bismuth vanadate photoanodes for solar water splitting. Nature Communications. 6: 8769. PMID 26498984 DOI: 10.1038/Ncomms9769  0.52
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  0.52
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  0.52
2015 Vörös M, Galli G, Zimanyi GT. Colloidal Nanoparticles for Intermediate Band Solar Cells. Acs Nano. 9: 6882-90. PMID 26042468 DOI: 10.1021/acsnano.5b00332  0.52
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  0.52
2015 Boulard E, Pan D, Galli G, Liu Z, Mao WL. Tetrahedrally coordinated carbonates in Earth's lower mantle. Nature Communications. 6: 6311. PMID 25692448 DOI: 10.1038/ncomms7311  0.52
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  0.52
2015 Koehl WF, Seo H, Galli G, Awschalom DD. Designing defect spins for wafer-scale quantum technologies Mrs Bulletin. 40: 1146-1153. DOI: 10.1557/Mrs.2015.266  0.52
2015 Govoni M, Galli G. Large Scale GW Calculations Journal of Chemical Theory and Computation. 11: 2680-2696. DOI: 10.1021/ct500958p  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2014 Zhang C, Galli G. Dipolar correlations in liquid water. The Journal of Chemical Physics. 141: 084504. PMID 25173018 DOI: 10.1063/1.4893638  0.52
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  0.52
2014 Pan D, Wan Q, Galli G. The refractive index and electronic gap of water and ice increase with increasing pressure. Nature Communications. 5: 3919. PMID 24861665 DOI: 10.1038/Ncomms4919  0.52
2014 He Y, Galli G. Nanostructured clathrate phonon glasses: beyond the rattling concept. Nano Letters. 14: 2920-5. PMID 24762084 DOI: 10.1021/Nl501021M  0.52
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  0.52
2014 Morbec JM, Narkeviciute I, Jaramillo TF, Galli G. Optoelectronic properties of Ta3 N5: A joint theoretical and experimental study Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.155204  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2013 Wan Q, Spanu L, Galli GA, Gygi F. Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network. Journal of Chemical Theory and Computation. 9: 4124-30. PMID 26592405 DOI: 10.1021/Ct4005307  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2013 Galli G, Pan D. A closer look at supercritical water. Proceedings of the National Academy of Sciences of the United States of America. 110: 6250-1. PMID 23550154 DOI: 10.1073/pnas.1303740110  0.52
2013 Pan D, Spanu L, Harrison B, Sverjensky DA, Galli G. Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth. Proceedings of the National Academy of Sciences of the United States of America. 110: 6646-50. PMID 23513225 DOI: 10.1073/Pnas.1221581110  0.52
2013 Ogitsu T, Schwegler E, Galli G. β-Rhombohedral boron: at the crossroads of the chemistry of boron and the physics of frustration. Chemical Reviews. 113: 3425-49. PMID 23472640 DOI: 10.1021/Cr300356T  0.52
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  0.52
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  0.52
2013 Vörös M, Rocca D, Galli G, Zimanyi GT, Gali A. Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.155402  0.52
2013 Pham TA, Nguyen HV, Rocca D, Galli G. GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.155148  0.52
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  0.52
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  0.52
2013 Savić I, Donadio D, Gygi F, Galli G. Dimensionality and heat transport in Si-Ge superlattices Applied Physics Letters. 102. DOI: 10.1063/1.4792748  0.52
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  0.52
2013 Li Y, O'Leary LE, Lewis NS, Galli G. Combined theoretical and experimental study of band-edge control of Si through surface functionalization Journal of Physical Chemistry C. 117: 5188-5194. DOI: 10.1021/Jp3124583  0.52
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  0.52
2012 Mi Q, Ping Y, Li Y, Cao B, Brunschwig BS, Khalifah PG, Galli GA, Gray HB, Lewis NS. Thermally stable N2-intercalated WO3 photoanodes for water oxidation. Journal of the American Chemical Society. 134: 18318-24. PMID 23020149 DOI: 10.1021/Ja3067622  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2012 Nguyen HV, Pham TA, Rocca D, Galli G. Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.081101  0.52
2012 Rocca D, Ping Y, Gebauer R, Galli G. Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems Physical Review B. 85: 45116. DOI: 10.1103/Physrevb.85.045116  0.44
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2011 Lee HW, Yoon Y, Park S, Oh JH, Hong S, Liyanage LS, Wang H, Morishita S, Patil N, Park YJ, Park JJ, Spakowitz A, Galli G, Gygi F, Wong PH, et al. Selective dispersion of high purity semiconducting single-walled carbon nanotubes with regioregular poly(3-alkylthiophene)s. Nature Communications. 2: 541. PMID 22086341 DOI: 10.1038/Ncomms1545  0.52
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  0.52
2011 Pham TA, Li T, Shankar S, Gygi F, Galli G. Microscopic modeling of the dielectric properties of silicon nitride Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.045308  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2010 Chan MKY, Reed J, Donadio D, Mueller T, Meng YS, Galli G, Ceder G. Cluster expansion and optimization of thermal conductivity in SiGe nanowires Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.174303  0.52
2010 Ogitsu T, Gygi F, Reed J, Udagawa M, Motome Y, Schwegler E, Galli G. Geometrical frustration in an elemental solid: An Ising model to explain the defect structure of β -rhombohedral boron Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.020102  0.52
2010 Pham TA, Li T, Shankar S, Gygi F, Galli G. First-principles investigations of the dielectric properties of crystalline and amorphous Si3 N4 thin films Applied Physics Letters. 96. DOI: 10.1063/1.3303987  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2008 Schwegler E, Sharma M, Gygi F, Galli G. Melting of ice under pressure. Proceedings of the National Academy of Sciences of the United States of America. 105: 14779-83. PMID 18809909 DOI: 10.1073/Pnas.0808137105  0.52
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  0.52
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  0.52
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+  0.52
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  0.52
2008 Wilson HF, Gygi F, Galli G. Efficient iterative method for calculations of dielectric matrices Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.113303  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2006 Dal Negro L, Yi JH, Michel J, Kimerling LC, Hamel S, Williamson A, Galli G. Light-emitting silicon nanocrystals and photonic structures in silicon nitride Ieee Journal On Selected Topics in Quantum Electronics. 12: 1628-1635. DOI: 10.1109/Jstqe.2006.883138  0.52
2006 Dal Negro L, Yi JH, Kimerling LC, Hamel S, Williamson A, Galli G. Light emission from silicon-rich nitride nanostructures Applied Physics Letters. 88. DOI: 10.1063/1.2191956  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2005 Lightstone FC, Schwegler E, Allesch M, Gygi F, Galli G. A first-principles molecular dynamics study of calcium in water. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1745-9. PMID 16013079 DOI: 10.1002/Cphc.200500053  0.52
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  0.52
2005 Gygi F, Galli G. Ab initio simulation in extreme conditions Materials Today. 8: 26-32. DOI: 10.1016/S1369-7021(05)71157-3  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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+  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
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  0.52
2002 Cava RJ, DiSalvo FJ, Brus LE, Dunbar KR, Gorman CB, Haile SM, Interrante LV, Musfeldt JL, Navrotsky A, Nuzzo RG, Pickett WE, Wilkinson AP, Ahn C, Allen JW, Burns PC, ... ... Galli G, et al. Future directions in solid state chemistry: Report of the NSF-sponsored workshop Progress in Solid State Chemistry. 30: 1-101. DOI: 10.1016/S0079-6786(02)00010-9  0.52
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  0.52
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  0.52
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  0.52
2001 Schwegler E, Galli G, Gygi F. Conformational dynamics of the dimethyl phosphate anion in solution Chemical Physics Letters. 342: 434-440. DOI: 10.1016/S0009-2614(01)00604-2  0.52
2000 Schwegler E, Galli G, Gygi F. Water under pressure Physical Review Letters. 84: 2429-32. PMID 11018902 DOI: 10.1103/Physrevlett.84.2429  0.52
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  0.52
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  0.52
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  0.52
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  0.52
1999 Pizzagalli L, Catellani A, Galli G, Gygi F, Baratoff A. Theoretical study of Si and N adsorption on the Si-terminated SiC(001) surface Surface Review and Letters. 6: 1143-1150. DOI: 10.1142/S0218625X99001268  0.52
1999 Yoo CS, Cynn H, Gygi F, Galli G, Iota V, Nicol M, Carlson S, Häusermann D, Mailhiot C. Crystal structure of carbon dioxide at high pressure: "Superhard" polymeric carbon dioxide Physical Review Letters. 83: 5527-5530. DOI: 10.1103/Physrevlett.83.5527  0.52
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  0.52
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  0.52
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  0.52
1999 Haerle R, Galli G, Baldereschi A. Structural models of amorphous carbon surfaces Applied Physics Letters. 75: 1718-1720. DOI: 10.1063/1.124836  0.52
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  0.52
1998 Catellani A, Galli G, Gygi F, Pellacini F. Influence of stress and defects on the silicon-terminated SiC(001) surface structure Physical Review B - Condensed Matter and Materials Physics. 57: 12255-12261. DOI: 10.1103/Physrevb.57.12255  0.52
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  0.52
1996 Catellani A, Galli G, Gygi F. Reconstruction and thermal stability of the cubic SiC (001) surfaces Physical Review Letters. 77: 5090-5093. DOI: 10.1103/Physrevlett.77.5090  0.52
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  0.52
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  0.52
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  0.52
1995 Gygi F, Galli G. Real-space adaptive-coordinate electronic-structure calculations Physical Review B. 52. DOI: 10.1103/Physrevb.52.R2229  0.52
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  0.52
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  0.52
Show low-probability matches.