Giulia Galli

Q: What Schools Are Affiliated With Giulia Galli

Giulia Galli is affiliated with the following schools: Scuola Normale Superiore di Pisa, Graz University of Technology, Princeton University, University of Modena and Reggio Emilia, University of California, Davis, University of Chicago, Budapest University of Technology and Economics, Polytechnic University of Turin, International School for Advanced Studies

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Giulia Galli

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Physics

Giulia Galli's Degrees

PhD Physics Scuola Normale Superiore di Pisa

Why Is Giulia Galli Influential?

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According to Wikipedia, Giulia Galli is a condensed-matter physicist. She is the Liew Family Professor of Electronic Structure and Simulations in the Pritzker School of Molecular Engineering and the department of chemistry at the University of Chicago and senior scientist at Argonne National Laboratory. She is also the director of the Midwest Integrated Center for Computational Materials. She is recognized for her contributions to the fields of computational condensed-matter, materials science, and nanoscience, most notably first principles simulations of materials and liquids, in particular materials for energy, properties of water, and excited state phenomena.

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Giulia Galli's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Emerging photoluminescence in monolayer MoS2. (2010) (7006)
Electronic properties of MoS2 nanoparticles (2007) (563)
Simultaneous enhancements in photon absorption and charge transport of bismuth vanadate photoanodes for solar water splitting (2015) (404)
Water confined in nanotubes and between graphene sheets: a first principle study. (2008) (380)
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II. (2004) (329)
Selective dispersion of high purity semiconducting single-walled carbon nanotubes with regioregular poly(3-alkylthiophene)s. (2011) (328)
Quantum confinement and fullerenelike surface reconstructions in nanodiamonds. (2003) (324)
Surface chemistry of silicon nanoclusters. (2002) (310)
X-ray absorption spectra of water from first principles calculations. (2006) (290)
The Effect of Organic Ligand Binding on the Growth of CdSe Nanoparticles Probed by Ab Initio Calculations (2004) (272)
Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH3NH3AI3 (A = Pb and Sn) (2014) (263)
Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations. (2005) (255)
Nanoporous Si as an efficient thermoelectric material. (2008) (249)
Self-consistent hybrid functional for condensed systems (2014) (235)
A quantum fluid of metallic hydrogen suggested by first-principles calculations (2004) (234)
Atomistic simulations of heat transport in silicon nanowires. (2009) (228)
Large scale GW calculations. (2015) (220)
Modelling heterogeneous interfaces for solar water splitting. (2017) (214)
Nature and strength of interlayer binding in graphite. (2009) (214)
Emerging Photoluminescence in Monolayer (2010) (209)
Homogeneous ice nucleation from supercooled water. (2011) (205)
Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification (2017) (195)
The solvation of Na+ in water: First-principles simulations (2000) (189)
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. (2004) (186)
Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory (2006) (184)
Self-healing of CdSe nanocrystals: first-principles calculations. (2004) (179)
Crystal structure of carbon dioxide at high pressure : "Superhard" polymeric carbon dioxide (1999) (176)
Spin–phonon interactions in silicon carbide addressed by Gaussian acoustics (2018) (168)
Quantum Monte Carlo calculations of nanostructure optical gaps: application to silicon quantum dots. (2002) (163)
First principles simulations of the structural and electronic properties of silicon nanowires (2006) (162)
Ultradispersity of diamond at the nanoscale (2003) (156)
Thermal conductivity of isolated and interacting carbon nanotubes: comparing results from molecular dynamics and the boltzmann transport equation. (2007) (151)
Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth (2013) (148)
β-Rhombohedral boron: at the crossroads of the chemistry of boron and the physics of frustration. (2013) (144)
Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals. (2011) (144)
Light emission from silicon-rich nitride nanostructures (2006) (142)
Temperature dependence of the thermal conductivity of thin silicon nanowires. (2010) (142)
Implementation and Validation of Fully Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals, and Solids. (2016) (141)
Computational studies of the optical emission of silicon nanocrystals. (2003) (141)
Electron emission from diamondoids: a diffusion quantum Monte Carlo study. (2005) (135)
Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry (2017) (130)
Quantum decoherence dynamics of divacancy spins in silicon carbide (2016) (130)
First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals. (2011) (128)
Lattice thermal conductivity of nanoporous Si : Molecular dynamics study (2007) (128)
Quantum guidelines for solid-state spin defects (2021) (127)
A first principles molecular dynamics simulation of the hydrated magnesium ion (2001) (122)
Ab initio calculations of optical absorption spectra: solution of the Bethe-Salpeter equation within density matrix perturbation theory. (2010) (116)
Surface control of optical properties in silicon nanoclusters (2002) (114)
Thermal transport in nanoporous silicon: interplay between disorder at mesoscopic and atomic scales. (2011) (113)
Structural stability and optical properties of nanomaterials with reconstructed surfaces. (2003) (113)
Thermally stable N2-intercalated WO3 photoanodes for water oxidation. (2012) (112)
Ab initio calculation of van der Waals bonded molecular crystals. (2009) (111)
Theory of alkyl-terminated silicon quantum dots. (2005) (111)
Ice nucleation at the nanoscale probes no man’s land of water (2013) (110)
Dissociation of water under pressure. (2001) (110)
Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory. (2013) (109)
Melting of ice under pressure (2008) (106)
Microscopic origin of the reduced thermal conductivity of silicon nanowires. (2012) (105)
Ab-Initio Molecular Dynamics: Principles and Practical Implementation (1991) (104)
A microscopic model for surface-induced diamond-to-graphite transitions (1996) (103)
Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations. (2012) (103)
Atomistic design of thermoelectric properties of silicon nanowires. (2008) (103)
Melting of Diamond at High Pressure (1990) (100)
GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods (2013) (100)
Heat transport in amorphous silicon: Interplay between morphology and disorder (2011) (98)
Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale (2013) (96)
Nonempirical range-separated hybrid functionals for solids and molecules (2016) (93)
Imperfect crystal and unusual semiconductor: boron, a frustrated element. (2007) (92)
Atomic control of water interaction with biocompatible surfaces: the case of SiC(001). (2004) (92)
Electron affinity of liquid water (2018) (91)
Quantum simulations of materials on near-term quantum computers (2020) (90)
Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory (2012) (88)
Early chemistry in hot and dense nitromethane: molecular dynamics simulations. (2004) (88)
Entanglement and control of single nuclear spins in isotopically engineered silicon carbide (2020) (84)
The electronic structure of liquid water within density-functional theory. (2005) (83)
Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation (2003) (81)
Blind test of density-functional-based methods on intermolecular interaction energies. (2016) (81)
Solution Synthesis of Germanium Nanocrystals: Success and Open Challenges (2004) (80)
Acoustic properties and diffusion in superionic glasses (1984) (78)
Surface-induced crystallization in supercooled tetrahedral liquids. (2008) (77)
Computational Engineering of the Stability and Optical Gaps of SiC Quantum Dots (2004) (77)
Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations (1996) (77)
First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional. (2018) (75)
Efficient iterative method for calculations of dielectric matrices (2008) (74)
A first principles simulation of rigid water. (2004) (73)
High-pressure molecular phases of solid carbon dioxide. (2003) (72)
The Role of Surface Oxygen Vacancies in BiVO4 (2020) (71)
All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids (2019) (71)
Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water. (2017) (71)
Interfacial effects on the band edges of functionalized si surfaces in liquid water. (2014) (70)
Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals (2014) (69)
A first-principles molecular dynamics study of calcium in water. (2005) (69)
Vibrational and electronic properties of neutral and negatively charged C 20 clusters (1998) (69)
Stability of hydrocarbons at deep Earth pressures and temperatures (2011) (69)
Melting of lithium hydride under pressure. (2003) (67)
Ab initio simulations of dense liquid deuterium: Comparison with gas gun shock wave experiments (2004) (67)
Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals. (2015) (66)
Iterative calculations of dielectric eigenvalue spectra (2009) (66)
Liquid-liquid phase transition in elemental carbon: a first-principles investigation. (2002) (66)
Electronic structure of thiolate-covered gold nanoparticles: Au102(MBA)44. (2008) (65)
Direct Synthesis of Six-Monolayer (1.9 nm) Thick Zinc-Blende CdSe Nanoplatelets Emitting at 585 nm (2018) (64)
Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network. (2013) (64)
A first-principles study of weakly bound molecules using exact exchange and the random phase approximation. (2010) (64)
Synthesis, photoelectrochemical properties, and first principles study of n-type CuW1−xMoxO4 electrodes showing enhanced visible light absorption (2013) (63)
Electronic Structure of IrO2: The Role of the Metal d Orbitals (2015) (63)
Novel silicon phases and nanostructures for solar energy conversion (2016) (61)
The refractive index and electronic gap of water and ice increase with increasing pressure (2014) (61)
Single functional group interactions with individual carbon nanotubes. (2007) (60)
Spin coherence in two-dimensional materials (2019) (59)
Electronic Properties of MoS 2 Nanoparticles (58)
Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier. (2015) (57)
Optical properties of tungsten trioxide from first-principles calculations (2013) (57)
Optimizing the Band Edges of Tungsten Trioxide for Water Oxidation: A First-Principles Study (2014) (57)
The impact of surface composition on the interfacial energetics and photoelectrochemical properties of BiVO4 (2021) (57)
High-pressure core structures of Si nanoparticles for solar energy conversion. (2013) (56)
Tetrahedrally coordinated carbonates in Earth’s lower mantle (2015) (55)
Role of dipolar correlations in the infrared spectra of water and ice (2008) (55)
Water at a hydrophilic solid surface probed by ab initio molecular dynamics: inhomogeneous thin layers of dense fluid. (2005) (54)
Role of Point Defects in Enhancing the Conductivity of BiVO4 (2018) (54)
Photoelectron Spectra of Aqueous Solutions from First Principles. (2016) (54)
Dispersion interactions and vibrational effects in ice as a function of pressure: a first principles study. (2012) (54)
Optoelectronic properties of Ta 3 N 5 : A joint theoretical and experimental study (2014) (53)
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers (2018) (53)
Interaction of water molecules with SiC(001) surfaces (2004) (52)
Dielectric properties of ice and liquid water from first-principles calculations. (2008) (50)
First-principles Molecular Dynamics (1993) (50)
Probing the electronic structure of liquid water with many-body perturbation theory (2014) (50)
Combined Theoretical and Experimental Study of Band-Edge Control of Si through Surface Functionalization (2013) (49)
Structure and stability of germanium nanoparticles (2000) (49)
Sterically controlled mechanochemistry under hydrostatic pressure (2018) (48)
Van der waals interactions in molecular assemblies from first-principles calculations. (2010) (48)
Morphology and temperature dependence of the thermal conductivity of nanoporous SiGe. (2011) (48)
Generalization of dielectric-dependent hybrid functionals to finite systems (2016) (48)
Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions. (2010) (48)
Ab initio simulations of compressed liquid deuterium (2000) (47)
GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code. (2018) (47)
Large‐Scale Electronic Structure Calculations Using Linear Scaling Methods (2000) (47)
Structure of hydrophobic hydration of benzene and hexafluorobenzene from first principles. (2006) (46)
The fate of carbon dioxide in water-rich fluids under extreme conditions (2016) (45)
Electronic structure of aqueous solutions: Bridging the gap between theory and experiments (2017) (44)
Dimensionality and heat transport in Si-Ge superlattices (2013) (43)
Enhanced Multiple Exciton Generation in PbS|CdS Janus-like Heterostructured Nanocrystals. (2018) (43)
Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies (2016) (43)
Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems (2012) (42)
Communication: electronic structure of the solvated chloride anion from first principles molecular dynamics. (2013) (42)
Entropy of liquid water from ab initio molecular dynamics. (2011) (41)
Alumina(0001)/water interface structure and infrared spectra from first-principles molecular dynamics simulations (2014) (41)
Influence of synthesis conditions on the structural and optical properties of passivated silicon nanoclusters. (2003) (41)
Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy. (2012) (40)
Local effects in the X-ray absorption spectrum of salt water. (2010) (40)
Light-Emitting Silicon Nanocrystals and Photonic Structures in Silicon Nitride (2006) (40)
Roadmap on semiconductor–cell biointerfaces (2018) (39)
Solid-state physics: Doping the undopable (2005) (39)
Influence of stress and defects on the silicon-terminated SiC(001) surface structure (1998) (39)
First-Principle Analysis of the IR Stretching Band of Liquid Water (2010) (38)
Thermoelectric properties of nanoporous Si (2008) (37)
Designing defect-based qubit candidates in wide-gap binary semiconductors (2017) (37)
Surface dangling bonds are a cause of B-type blinking in Si nanoparticles. (2015) (37)
First-Principles Framework to Compute Sum-Frequency Generation Vibrational Spectra of Semiconductors and Insulators. (2015) (37)
Colloidal nanoparticles for Intermediate Band solar cells (2015) (36)
Theoretical study of molten KSi (1991) (36)
Cluster expansion and optimization of thermal conductivity in SiGe nanowires (2010) (35)
Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting (2018) (35)
Theoretical studies of silicon carbide surfaces (2002) (35)
The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments. (2013) (35)
Optical properties of passivated silicon nanoclusters: the role of synthesis. (2004) (34)
Optically activated functionalization reactions in Si quantum dots. (2003) (34)
Ab Initio Calculation of Equilibrium Isotopic Fractionations of Potassium and Rubidium in Minerals and Water (2019) (34)
Quantum and Classical Molecular Dynamics Simulations of Hydrophobic Hydration Structure around Small Solutes (2004) (34)
Quantum Embedding Theory for Strongly Correlated States in Materials. (2021) (33)
The ionization potential of aqueous hydroxide computed using many-body perturbation theory. (2014) (33)
Microscopic Characterization of the Interface between Aromatic Isocyanides and Au(111): A First-Principles Investigation (2008) (33)
Structure, Stability and Electronic Properties of Nanodiamonds (2010) (32)
Geometrical frustration in an elemental solid: An Ising model to explain the defect structure of β-rhombohedral boron (2010) (32)
Tungsten Oxide Clathrates for Water Oxidation: A First Principles Study (2012) (32)
Five-second coherence of a single spin with single-shot readout in silicon carbide (2021) (31)
High-energy excitations in silicon nanoparticles. (2009) (31)
Nanostructured clathrate phonon glasses: beyond the rattling concept. (2014) (31)
Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon. (2009) (31)
Carbon Superatom Thin Films (1996) (31)
Optical Absorbance Enhancement in PbS QD/Cinnamate Ligand Complexes. (2018) (30)
Dipolar correlations in liquid water. (2014) (30)
Optical properties and structure of nanodiamonds (2005) (30)
Generalized scaling of spin qubit coherence in over 12,000 host materials (2021) (29)
Electronic effects in the IR spectrum of water under confinement. (2009) (29)
Si-based Earth abundant clathrates for solar energy conversion (2014) (28)
Germanium nanoparticles with non-diamond core structures for solar energy conversion (2014) (28)
Defect States and Charge Transport in Quantum Dot Solids (2017) (28)
Integration of theory and experiment in the modelling of heterogeneous electrocatalysis (2021) (28)
Anelastic effects in (AgI)x(Ag2O·B2O3)1−x superionic glasses (1982) (27)
Carbon lines on the cubic SiC(001) surface (2000) (27)
Probing properties of water under confinement: infrared spectra. (2008) (27)
Ab initio investigation of the melting line of nitrogen at high pressure (2010) (26)
Ab initio spectroscopy and ionic conductivity of water under Earth mantle conditions (2018) (26)
First-principles simulations of heat transport (2017) (26)
Electronic excitations and the compressibility of deuterium (2002) (26)
Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Boltzmann transport approaches (2019) (25)
Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111). (2009) (25)
First principles and classical molecular dynamics simulations of solvated benzene. (2008) (25)
Structural models of amorphous carbon surfaces (1999) (25)
Dielectric-dependent hybrid functionals for heterogeneous materials (2019) (25)
Size and structure dependence of carbon monoxide chemisorption on cobalt clusters. (2006) (25)
Optical properties of silicon clusters in the presence of water: a first principles theoretical analysis. (2004) (24)
Probing the Coherence of Solid-State Qubits at Avoided Crossings (2020) (24)
Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory. (2017) (24)
Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals. (2014) (24)
Debye-Waller factor through the glass transition temperature in a-selenium, by incoherent inelastic neutron scattering (1986) (24)
A block variational procedure for the iterative diagonalization of non-Hermitian random-phase approximation matrices. (2012) (23)
Ab initio simulation in extreme conditions (2005) (23)
A closer look at supercritical water (2013) (23)
Surface chemistry and buried interfaces in all-inorganic nanocrystalline solids (2018) (22)
Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study (2013) (22)
Chemisorption on semiconductor nanocomposites: A mechanism for hydrogen storage (2004) (22)
Probing the Electronic Density of States of Germanium Nanoparticles: A Method for Determining Atomic Structure (2004) (22)
O(N) tight-binding molecular dynamics on massively parallel computers : an orbital decomposition approach (1996) (22)
Qresp, a tool for curating, discovering and exploring reproducible scientific papers (2019) (22)
Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional. (2017) (22)
Finite-Field Approach to Solving the Bethe-Salpeter Equation. (2019) (22)
Polaron formation and symmetry breaking (2003) (21)
Charge transport properties of bulk Ta 3 N 5 from first principles (2016) (21)
Structure and bonding of dense liquid oxygen from first principles simulations. (2003) (20)
First principle study of nanodiamond optical and electronic properties (2005) (20)
First-principles investigations of the dielectric properties of crystalline and amorphous Si3N4 thin films (2010) (20)
Designing Janus Ligand Shells on PbS Quantum Dots using Ligand-Ligand Cooperativity. (2019) (20)
Quantum Mechanical Simulations of Microfracture in a Complex Material (1999) (20)
Future directions in solid state chemistry: Report of the NSF-sponsored workshop (2002) (20)
Band offsets and dielectric properties of the amorphous Si3N4/Si(100) interface: A first-principles study (2013) (20)
Ab initio calculations of absorption spectra of semiconducting nanowires within many-body perturbation theory (2012) (19)
Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells. (2018) (19)
Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport. (2021) (19)
Solvation properties of microhydrated sulfate anion clusters: insights from ab initio calculations. (2012) (19)
A Finite-Field Approach for GW Calculations beyond the Random Phase Approximation. (2018) (19)
Tailored nanoheterojunctions for optimized light emission. (2011) (19)
Dielectric response of periodic systems from quantum Monte Carlo calculations. (2005) (19)
Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods. (2018) (18)
Electronic and spectroscopic properties of the hydrogen-terminated Si(111) surface from ab initio calculations (2010) (18)
Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm-Dancoff Approximation. (2014) (18)
Surface structure of CdSe Nanorods revealed by combined X-ray absorption fine structure measurements and ab-initio calculations (2006) (18)
First-principles calculations of the dielectric properties of silicon nanostructures (2008) (18)
Internal friction due to mobile ions in (AgI)x(Ag2O 2B2O3)1−x superionic glasses (1983) (18)
Designing defect spins for wafer-scale quantum technologies (2015) (18)
Optimizing surface defects for atomic-scale electronics: Si dangling bonds (2017) (18)
First-principles study of electronic and vibrational properties of BaHfN2 (2010) (17)
Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS. (2014) (17)
Disordered and ordered C28 solids (1998) (17)
A theoretical study of biotin chemisorption on Si-SiC(001) surfaces. (2005) (17)
Thermoelectric materials: Silicon stops heat in its tracks. (2010) (17)
Conformational dynamics of the dimethyl phosphate anion in solution (2001) (17)
Instability and Efficiency of Mixed Halide Perovskites CH3NH3AI3–xClx (A = Pb and Sn): A First-Principles, Computational Study (2017) (17)
Graphitization of diamond (111) studied by first principles molecular dynamics (1996) (17)
Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport. (2016) (16)
Elastic constants of Se1−xTex solid amorphous alloys — the role of tellerium (1984) (16)
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
First-principles studies of strongly correlated states in defect spin qubits in diamond. (2020) (16)
Dissociation of salts in water under pressure (2020) (16)
Conformation and binding of alkaline-earth dihalide molecules in an ionic model (1984) (16)
Water Confined in Carbon Nanotubes: Magnetic Response and Proton Chemical Shieldings (2008) (15)
Incorporation of Pyrazine and Bipyridine Linkers with High-Spin Fe(II) and Co(II) in a Metal-Organic Framework. (2017) (15)
First-principles calculations of SiC(001) surface core level shifts (1998) (15)
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles. (2015) (14)
Structural characterization of aldehyde-terminated self-assembled monolayers. (2007) (14)
Hydrogen Treatment as a Detergent of Electronic Trap States in Lead Chalcogenide Nanoparticles (2017) (14)
A first principles method to determine speciation of carbonates in supercritical water (2020) (14)
Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations (2021) (14)
Structural and electronic properties of the methyl-terminated Si(111) surface (2010) (13)
Quantum embedding theories to simulate condensed systems on quantum computers (2021) (13)
Green's Function Formulation of Quantum Defect Embedding Theory. (2022) (13)
Temperature effects on the local structure of CuBr2 aqueous solutions by EXAFS (1982) (13)
Light-emitting silicon-rich nitride systems and photonic structures (2006) (12)
Simulating the Electronic Structure of Spin Defects on Quantum Computers (2021) (12)
Microscopic modeling of the dielectric properties of silicon nitride (2011) (12)
Raman scattering in a-Se bulk near Tg (1980) (12)
NOON : a non-orthogonal localised orbital order-N method (1999) (12)
Understanding the metal-to-insulator transition in La1−xSrxCoO3−δ and its applications for neuromorphic computing (2020) (12)
Ab initio calculations in a uniform magnetic field using periodic supercells. (2003) (12)
Experimental and theoretical electronic structure determination of the β-SiC(001)c(4×2) surface reconstruction (2004) (12)
Basic Research Needs Workshop on Synthesis Science for Energy Relevant Technology (2016) (12)
Acoustic behaviour of amorphous selenium (1978) (12)
Synthesis, Characterization, and Modeling of Nitrogen-Passivated Colloidal and Thin Film Silicon Nanocrystals (2006) (12)
Local order and vibrational dynamics in strong II-I mixed electrolytic aqueous solutions (1983) (11)
Silicon Nanophotonics Basic Principles Current Status and Perspectives (2008) (11)
Elastic and anelastic properties of rare earth phosphate glasses (1990) (11)
Passivation effects of silicon nanoclusters (2002) (11)
Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations (2021) (11)
THEORETICAL STUDY OF LiC6 (1991) (11)
Insulator to metal transition in fluid deuterium. (2004) (11)
Adhesion of single functional groups to individual carbon nanotubes: electronic effects probed by \textit{ab-initio} calculations (2006) (11)
Chemical order in amorphous covalent alloys: A theoretical study of a-SiC (1993) (10)
Stoichiometry of the Core Determines the Electronic Structure of Core–Shell III–V/II–VI Nanoparticles (2020) (10)
PyZFS: A Python package for first-principles calculations of zero-field splitting tensors (2020) (10)
Structural and Electronic Properties of Isolated Nanodiamonds: A Theoretical Perspective (2005) (10)
Theoretical investigation of methane under pressure. (2009) (10)
Erratum: Thermal Conductivity of Isolated and Interacting Carbon Nanotubes: Comparing Results from Molecular Dynamics and the Boltzmann Transport Equation [Phys. Rev. Lett.99, 255502 (2007)] (2009) (9)
Ab initio molecular dynamics simulation of molten KSi (1990) (9)
Wetting behavior of low-index cubic SiC surfaces. (2006) (9)
Quantum vibronic effects on the electronic properties of solid and molecular carbon (2021) (9)
Scientific Grand Challenges: Discovery In Basic Energy Sciences: The Role of Computing at the Extreme Scale - August 13-15, 2009, Washington, D.C. (2009) (9)
Study of the glass transition region in amorphous selenium by EXAFS (1988) (9)
Dissecting hydrophobicity (2007) (9)
Structural properties of amorphous SiC via Ab-initio molecular dynamics (1991) (8)
Tight-binding molecular dynamics for carbon systems: Fullerenes on surfaces (1998) (8)
First-principles study of the infrared spectra of the ice Ih (0001) surface. (2012) (8)
Unified structural classification of AB2 molecules and solids from valence electron orbital radii (1987) (8)
Predicting the Onset of Metal–Insulator Transitions in Transition Metal Oxides—A First Step in Designing Neuromorphic Devices (2021) (8)
Coupling First-Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Applications to Carbon-Based Nanostructures. (2018) (8)
Effect of Nitrogen on the Stability of Silicon Nanocrystals Produced by Decomposition of Alkyl Silanes (2008) (8)
Wetting Silicon Carbide with Nitrogen: A Theoretical Study (1999) (8)
Superhard polymeric carbon dioxide (1999) (8)
Code interoperability extends the scope of quantum simulations (2021) (8)
Synthesis dynamics of passivated silicon nanoclusters (2003) (7)
Stability and molecular pathways to the formation of spin defects in silicon carbide (2021) (7)
Probing spin-phonon interactions in silicon carbide with Gaussian acoustics (2018) (7)
Design of Heterogeneous Chalcogenide Nanostructures with Pressure-Tunable Gaps and without Electronic Trap States. (2017) (7)
Qubit guidelines for solid-state spin defects (2020) (7)
Spectral Representation analysis of dielectric screening in solids and molecules (2013) (7)
Structural Models of Amorphous Carbon and its Surfaces by Tight-Binding Molecular Dynamics (1999) (7)
PyCDFT: A Python package for constrained density functional theory (2020) (7)
Evidence of low activation energies in SeTe glasses from acoustic measurements (1984) (7)
Quantum materials for energy-efficient neuromorphic computing: Opportunities and challenges (2022) (7)
Atomistic simulations of the thermal conductivity of liquids (2020) (6)
Observation of spatially resolved Rashba states on the surface of CH3NH3PbBr3 single crystals (2021) (6)
First-Principles Predictions of Out-of-Plane Group IV and V Dimers as High-Symmetry, High-Spin Defects in Hexagonal Boron Nitride. (2021) (6)
Improving the efficiency of G0W0 calculations with approximate spectral decompositions of dielectric matrices. (2019) (6)
Enhancing Spin Coherence in Optically Addressable Molecular Qubits through Host-Matrix Control (2022) (6)
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Author Correction: Quantum guidelines for solid-state spin defects (2021) (0)
Electron affinity of liquid water (2018) (0)
Electronic and Optical Properties of Tungsten Oxide and Copper Tungstate for Water Oxidation (2013) (0)
Surface Dangling Bonds Are a Cause of Type-II Blinking in Si Nanoparticles (2015) (0)
Stability of hydrogenated nanodiamonds and the growth of diamond films (2003) (0)
DMC Study of the Optoelectronic Properties of Diamondoids (2006) (0)
Large scale quantum simulations using an O(N) method (1996) (0)
Boron a frustrated element: ab-initio study of pressure induced amorphization (2005) (0)
Nanoparticles with high pressure core structures and Si-ZnS nanocomposites: new paradigms to improve the efficiency of MEG solar cells (2014) (0)
First-principles simulations of transition metal ions in silicon as potential quantum bits (2017) (0)
Macroscopic Superlattices of CdSe Colloidal Nanocrystals: Appearance and Optical Properties (2004) (0)
Ice under pressure: the role of van der Waals forces in hydrogen bonding (2011) (0)
Probing the interface between semiconducting nanocrystals and molecular metal chalcogenide surface ligands: insights from first principles (2016) (0)
Molecular Dynamics Simulations of the Thermal Conductivities of Group IV Bulk Materials and Nanowires (2006) (0)
Thermal conductivity of silicon nanowires: interplay between core defects and surface roughness (2012) (0)
Predictive simulations of semiconductor nanostructures (2005) (0)
Dissociation of salts in water under pressure (2020) (0)
Large Scale Bethe-Salpeter Equation Calculations (2018) (0)
Energetic and solvation effects at photoanode-catalyst interfaces: IrO2/WO3 (2015) (0)
Investigation of the Phase Diagram of Carbon from first principles (2005) (0)
Performance optimization of Qbox and WEST on Intel Knights Landing (2017) (0)
Formation and migration of vacancies in SiC (2020) (0)
First Principles Studies of Phonon Dispersion and Lattice Thermal Conductivity of Silicon Nanowires (2008) (0)
Ligand engineering of lead chalcogenide nanoparticle solar cells (2016) (0)
Dispersion Interactions in Molecular Assemblies from First-Principles Calculations (2010) (0)
Structural and vibrational properties of sulphate-water clusters from ab-initio calculations (2012) (0)
Using Dielectric Properties to Design Nonempirical Hybrid Functionals for Accurate Electronic Structure (2015) (0)
Bethe-Salpeter equation without empty electronic states applied to charge-transfer excitations (2010) (0)
A joint first principles and ATR-IR study of the vibrational properties of interfacial water at Si(100):H-H2O solid-liquid interfaces (2015) (0)
Dielectric properties of water and their impact on the Earth's deep carbon cycle (2013) (0)
Water in nanoscale confinement: Insights into structure, dynamics, and $^{1}$H-NMR chemical shifts from first-principles theory (2008) (0)
Ab Initio Simulations of Water Using Self-Consistent Hybrid Functionals (2018) (0)
First-Principles Calculations of Nanoplatelet Heterostructures: Surface Ligands and Strain Fields (2019) (0)
A joint \emph{first principles} and ATR-IR study of the vibrational properties of interfacial water at semiconductor-water solid-liquid interfaces (2016) (0)
A Finite Field Algorithm for GW Calculations Beyond the Random Phase Approximation (2018) (0)
First principles calculations of thermal conductivity with out of equilibrium molecular dynamics simulations (2017) (0)
Exotic phase Si nanoparticles and Si-ZnS nanocomposites: New paradigms to improve the efficiency of MEG solar cells (2014) (0)
Ab-initio simulations of low- Z fluids under pressure (2002) (0)
The Properties of Confined Water and Fluid Flow at the Nanoscale (2009) (0)
Atomistic design of semiconductor nanostructures with optimal thermoelectric properties (2008) (0)
Finite temperature properties of nanoparticle solids: ab initio simulations (2017) (0)
First-principle simulations of lithium hydride under pressure (2002) (0)
Large-scale many-body perturbation theory calculations on leadership class facilities (2020) (0)
Abstract Submitted for the MAR09 Meeting of The American Physical Society Ab-initio calculations of optical spectra of silicon nanowires1 (2012) (0)
First-principle Calculation of Equilibrium Isotopic Fractionation for Alkali Metal-bearing Minerals (2018) (0)
High-resolution O(N) DFT method and its application to large-scale nanowire simulations (2010) (0)
Isolation of dangling bond states on Si(100) surfaces for quantum information applications (2016) (0)
Comparative study of Si and Ge nanoparticles with exotic core phases for solar energy conversion (2013) (0)
Quantum simulations of liquids and solids under pressure: synergy between theory and experiment (2008) (0)
Opto-electronic properties of Ta3N5: a joint theoretical and experimental study (2014) (0)
Electronic Properties of Defects at the Surface of Embedded Silicon Nanoparticles (2014) (0)
The melting of water under pressure (2006) (0)
Solvation Properties of Ions in Confined Aqueous Solutions from First Principles Molecular Dynamics (2018) (0)
Quantum simulations of liquids and solids under pressure: synergy between theory and experiment (2008) (0)
Biotin chemisorption on clean and hydroxylated Si-SiC(001) surfaces (2005) (0)
Photoelectron spectra of water and simple aqueous solutions at extreme conditions. (2022) (0)
Abstract Submitted for the MAR16 Meeting of The American Physical Society (2015) (0)
High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling (2017) (0)
Machine-learning-accelerated predictions of optical properties of condensed systems based on many-body perturbation theory (2020) (0)
Ion solvation in confined water: A first-principles molecular dynamics investigation (2007) (0)
Semiconducting Nano-Composites for Solar Energy Conversion: Insights from ab initio calculations (2013) (0)
Charge transport properties of bulk Ta 3 N 5 from ﬁrst principles (2015) (0)
Modeling / Computation A 26 Hierarchical Organization of Modularity in Metabolic Networks (2010) (0)
Nanointerfaces in semiconducting nanocomposites: atomistic and electronic structure from first principles (2015) (0)
Signatures of Water Dissociation at Extreme Conditions in Vibrational Spectra and Ionic Conductivity from ab initio Simulations (2017) (0)
First-principles simulations of shock front propagation in liquid deuterium (2001) (0)
Si Nanoparticles embedded in solid matrices for solar energy conversion: electronic and optical properties from first principle calculations (2012) (0)

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