ONE - Authors

920

One Index

Gordon, Mark ^PhD 0000-0001-6893-553X

Atomic and Molecular Physics, and Optics - Iowa State University (ISU), Ames

725 docs (1952 - 2024)
Icon , Electronic Structure Calculations , Altmetrics , Molecular Simulations , Coupled cluster

910

One Index

Barone, Vincenzo ^PhD 0000-0001-6420-4107

Atomic and Molecular Physics, and Optics - Scuola Normale Superiore di Pisa (SNS)

1093 docs (1977 - 2024)
Polarizable continuum model , Molecular Simulations , Hybrid Density Functionals , Vibrational Spectroscopy , Density-Functional Theory

896

One Index

Mennucci, Benedetta ^PhD 0000-0002-4394-0129

Atomic and Molecular Physics, and Optics - Università degli Studi di Pisa

441 docs (1994 - 2024)
Polarizable continuum model , Chromophore , Photosynthetic Acclimation , Light-Harvesting , Solvation Dynamics

891

One Index

Robert A. Taft ^PhD

Organic Chemistry - University of California-Irvine

476 docs (1919 - 2023)
Icon , Solvatochromism , Altmetrics , Solvent Effects , Acidity Scales

878

One Index

Baerends, Evert Jan ^PhD 0000-0002-3045-4906

- Vrije Univesiteit (VU), Amsterdam

511 docs (1972 - 2024)
Density-Functional Theory , Hybrid Density Functionals , Electronic Structure Calculations , Molecular Simulations , Chemisorption

872

One Index

Tomasi, Jacopo. ^PhD

Atomic and Molecular Physics, and Optics - Università degli Studi di Pisa

355 docs (1961 - 2017)
Polarizable continuum model , Solvation Dynamics , Molecular Simulations , Continuum Solvation Models , Implicit solvation

865

One Index

Spicher, Sebastian ^PhD 0000-0001-6541-3680

Atomic and Molecular Physics, and Optics, Materials Chemistry - University of Bonn

44 docs (2018 - 2024)
London dispersion force , Force field (fiction) , Dispersion Correction , Non-covalent interactions , Noncovalent Interactions

862

One Index

Hiberty, Philippe ^PhD 0000-0002-7081-4654

Organic Chemistry, Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics - University of Paris

250 docs (1972 - 2024)
Generalized valence bond , Hydrogen Bonding , Bond energy , Single bond , Icon

860

One Index

König, Sebastian ^PhD 0000-0002-4954-0548

Nuclear and High Energy Physics - Johannes Gutenberg University of Mainz

345 docs (2001 - 2024)
High-Energy Collider , Detector Performance , Atlas detector , Pseudorapidity , Higgs Boson

858

One Index

Smith, William ^PhD 0000-0002-1982-2050

Biomedical Engineering - University of Guelph

519 docs (1860 - 2024)
Hard spheres , Monte Carlo Simulations , Molecular Simulations , Radial distribution function , Liquid-liquid Phase Transition

857

One Index

Malloum, Alhadji ^PhD 0000-0002-3013-3029

Atomic and Molecular Physics, and Optics - University of the Free State

87 docs (2015 - 2024)
Adsorption , Pentamer , Electronic Structure Calculations , Coronene , Solvation shell

849

One Index

Minenkov, Yury ^PhD 0000-0001-8993-056X

Organic Chemistry - Semenov Institute of Chemical Physics

65 docs (2009 - 2024)
Thermochemistry , Coupled cluster , Olefin Metathesis , Michael reaction , Enthalpies

848

One Index

Ceperley, David ^PhD 0000-0001-5082-6271

- University of Illinois at Urbana Champaign

464 docs (1976 - 2024)
Molecular Simulations , Electronic Structure Calculations , Path Integral Monte Carlo , Diffusion Monte Carlo , Superfluidity

846

One Index

Contreras, Renato ^PhD 0000-0001-6137-9534

- Universidad de Chile (UCHILE), Santiago

197 docs (1982 - 2024)
Reactivity (psychology) , Electrophilicity , Fukui function , Reactivity , Density-Functional Theory

845

One Index

Gull, Emanuel ^PhD 0000-0002-6082-1260

Atomic and Molecular Physics, and Optics, Condensed Matter Physics - University of Michigan (UM), Ann Arbor

267 docs (2005 - 2024)
Diagrammatic reasoning , High-Temperature Superconductivity , Pseudogap , Dynamical Mean-Field Theory , Quantum Monte Carlo

841

One Index

Caricato, Marco ^PhD 0000-0001-7830-0562

Atomic and Molecular Physics, and Optics, Spectroscopy - University of Kansas, Lawrence (KU)

141 docs (2004 - 2024)
Coupled cluster , Polarizable continuum model , Optical Rotation , Crystal Structures , Continuous Crystallization

837

One Index

Luque, F. Javier ^PhD 0000-0002-8049-3567

Molecular Biology - Universitat de Barcelona (UB)

488 docs (1980 - 2024)
Crystal Structures , Continuous Crystallization , Crystallography , Structure Determination , Molecular Dynamics

836

One Index

Yanai, Takeshi ^PhD 0000-0003-3933-8546

Atomic and Molecular Physics, and Optics - Nagoya University, Chikusa ku

161 docs (1997 - 2024)
Crystal Structures , Structure Determination , Continuous Crystallization , Crystallography , Ultrasound-Assisted Crystallization

835

One Index

Mikkelsen, K. ^PhD 0000-0003-4090-7697

Materials Chemistry, Atomic and Molecular Physics, and Optics - University of Copenhagen (KU)

446 docs (1987 - 2024)
Crystal Structures , Continuous Crystallization , Structure Determination , Crystallography , Ultrasound-Assisted Crystallization

835

One Index

Sherman, Woody ^PhD 0000-0001-9079-1376

- Schrodinger (United States)

131 docs (2005 - 2024)
Docking (animal) , Molecular Docking , Molecular Dynamics , Virtual Screening , Drug Target Identification

831

One Index

Kongsted, Jacob ^PhD 0000-0002-7725-2164

Atomic and Molecular Physics, and Optics - University of Southern Denmark (SDU), Odense

308 docs (2001 - 2024)
Coupled cluster , Molecular Simulations , Polarizable continuum model , Chromophore , Solvatochromism

830

One Index

CANCES, Eric ^PhD 0000-0002-8876-8254

- Center for Training and Research in MathematIcs and Scientific Computing

215 docs (1997 - 2024)
Molecular Simulations , Kohn–Sham equations , Electronic Structure Calculations , Density-Functional Theory , Hamiltonian (control theory)

830

One Index

Rehr, John ^PhD 0000-0002-4411-3125

Materials Chemistry, Atomic and Molecular Physics, and Optics, Radiation - University of Washington (UW), Seattle

441 docs (1943 - 2024)
X-ray Absorption , XANES , X-ray Photoelectron Spectroscopy , X-ray absorption spectroscopy , Resonant Inelastic Scattering

827

One Index

Gauss, Jürgen ^PhD 0000-0002-6432-9345

- Johannes Gutenberg University of Mainz

464 docs (1964 - 2024)
Coupled cluster , Electronic Structure Calculations , Rotational Spectroscopy , Molecular Simulations , Basis (linear algebra)

818

One Index

Frisch, Michael ^PhD 0000-0001-7043-9690

- Wallingford Public Library

337 docs (1972 - 2024)
Density-Functional Theory , Electronic Structure Calculations , Hybrid Density Functionals , ONIOM , Basis (linear algebra)

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authors

920 One Index	Gordon, Mark ^PhD 0000-0001-6893-553X Atomic and Molecular Physics, and Optics - Iowa State University (ISU), Ames	725 docs (1952 - 2024) Icon , Electronic Structure Calculations , Altmetrics , Molecular Simulations , Coupled cluster
910 One Index	Barone, Vincenzo ^PhD 0000-0001-6420-4107 Atomic and Molecular Physics, and Optics - Scuola Normale Superiore di Pisa (SNS)	1093 docs (1977 - 2024) Polarizable continuum model , Molecular Simulations , Hybrid Density Functionals , Vibrational Spectroscopy , Density-Functional Theory
896 One Index	Mennucci, Benedetta ^PhD 0000-0002-4394-0129 Atomic and Molecular Physics, and Optics - Università degli Studi di Pisa	441 docs (1994 - 2024) Polarizable continuum model , Chromophore , Photosynthetic Acclimation , Light-Harvesting , Solvation Dynamics
891 One Index	Robert A. Taft ^PhD Organic Chemistry - University of California-Irvine	476 docs (1919 - 2023) Icon , Solvatochromism , Altmetrics , Solvent Effects , Acidity Scales
878 One Index	Baerends, Evert Jan ^PhD 0000-0002-3045-4906 - Vrije Univesiteit (VU), Amsterdam	511 docs (1972 - 2024) Density-Functional Theory , Hybrid Density Functionals , Electronic Structure Calculations , Molecular Simulations , Chemisorption
872 One Index	Tomasi, Jacopo. ^PhD Atomic and Molecular Physics, and Optics - Università degli Studi di Pisa	355 docs (1961 - 2017) Polarizable continuum model , Solvation Dynamics , Molecular Simulations , Continuum Solvation Models , Implicit solvation
865 One Index	Spicher, Sebastian ^PhD 0000-0001-6541-3680 Atomic and Molecular Physics, and Optics, Materials Chemistry - University of Bonn	44 docs (2018 - 2024) London dispersion force , Force field (fiction) , Dispersion Correction , Non-covalent interactions , Noncovalent Interactions
862 One Index	Hiberty, Philippe ^PhD 0000-0002-7081-4654 Organic Chemistry, Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics - University of Paris	250 docs (1972 - 2024) Generalized valence bond , Hydrogen Bonding , Bond energy , Single bond , Icon
860 One Index	König, Sebastian ^PhD 0000-0002-4954-0548 Nuclear and High Energy Physics - Johannes Gutenberg University of Mainz	345 docs (2001 - 2024) High-Energy Collider , Detector Performance , Atlas detector , Pseudorapidity , Higgs Boson
858 One Index	Smith, William ^PhD 0000-0002-1982-2050 Biomedical Engineering - University of Guelph	519 docs (1860 - 2024) Hard spheres , Monte Carlo Simulations , Molecular Simulations , Radial distribution function , Liquid-liquid Phase Transition
857 One Index	Malloum, Alhadji ^PhD 0000-0002-3013-3029 Atomic and Molecular Physics, and Optics - University of the Free State	87 docs (2015 - 2024) Adsorption , Pentamer , Electronic Structure Calculations , Coronene , Solvation shell
849 One Index	Minenkov, Yury ^PhD 0000-0001-8993-056X Organic Chemistry - Semenov Institute of Chemical Physics	65 docs (2009 - 2024) Thermochemistry , Coupled cluster , Olefin Metathesis , Michael reaction , Enthalpies
848 One Index	Ceperley, David ^PhD 0000-0001-5082-6271 - University of Illinois at Urbana Champaign	464 docs (1976 - 2024) Molecular Simulations , Electronic Structure Calculations , Path Integral Monte Carlo , Diffusion Monte Carlo , Superfluidity
846 One Index	Contreras, Renato ^PhD 0000-0001-6137-9534 - Universidad de Chile (UCHILE), Santiago	197 docs (1982 - 2024) Reactivity (psychology) , Electrophilicity , Fukui function , Reactivity , Density-Functional Theory
845 One Index	Gull, Emanuel ^PhD 0000-0002-6082-1260 Atomic and Molecular Physics, and Optics, Condensed Matter Physics - University of Michigan (UM), Ann Arbor	267 docs (2005 - 2024) Diagrammatic reasoning , High-Temperature Superconductivity , Pseudogap , Dynamical Mean-Field Theory , Quantum Monte Carlo
841 One Index	Caricato, Marco ^PhD 0000-0001-7830-0562 Atomic and Molecular Physics, and Optics, Spectroscopy - University of Kansas, Lawrence (KU)	141 docs (2004 - 2024) Coupled cluster , Polarizable continuum model , Optical Rotation , Crystal Structures , Continuous Crystallization
837 One Index	Luque, F. Javier ^PhD 0000-0002-8049-3567 Molecular Biology - Universitat de Barcelona (UB)	488 docs (1980 - 2024) Crystal Structures , Continuous Crystallization , Crystallography , Structure Determination , Molecular Dynamics
836 One Index	Yanai, Takeshi ^PhD 0000-0003-3933-8546 Atomic and Molecular Physics, and Optics - Nagoya University, Chikusa ku	161 docs (1997 - 2024) Crystal Structures , Structure Determination , Continuous Crystallization , Crystallography , Ultrasound-Assisted Crystallization
835 One Index	Mikkelsen, K. ^PhD 0000-0003-4090-7697 Materials Chemistry, Atomic and Molecular Physics, and Optics - University of Copenhagen (KU)	446 docs (1987 - 2024) Crystal Structures , Continuous Crystallization , Structure Determination , Crystallography , Ultrasound-Assisted Crystallization
835 One Index	Sherman, Woody ^PhD 0000-0001-9079-1376 - Schrodinger (United States)	131 docs (2005 - 2024) Docking (animal) , Molecular Docking , Molecular Dynamics , Virtual Screening , Drug Target Identification
831 One Index	Kongsted, Jacob ^PhD 0000-0002-7725-2164 Atomic and Molecular Physics, and Optics - University of Southern Denmark (SDU), Odense	308 docs (2001 - 2024) Coupled cluster , Molecular Simulations , Polarizable continuum model , Chromophore , Solvatochromism
830 One Index	CANCES, Eric ^PhD 0000-0002-8876-8254 - Center for Training and Research in MathematIcs and Scientific Computing	215 docs (1997 - 2024) Molecular Simulations , Kohn–Sham equations , Electronic Structure Calculations , Density-Functional Theory , Hamiltonian (control theory)
830 One Index	Rehr, John ^PhD 0000-0002-4411-3125 Materials Chemistry, Atomic and Molecular Physics, and Optics, Radiation - University of Washington (UW), Seattle	441 docs (1943 - 2024) X-ray Absorption , XANES , X-ray Photoelectron Spectroscopy , X-ray absorption spectroscopy , Resonant Inelastic Scattering
827 One Index	Gauss, Jürgen ^PhD 0000-0002-6432-9345 - Johannes Gutenberg University of Mainz	464 docs (1964 - 2024) Coupled cluster , Electronic Structure Calculations , Rotational Spectroscopy , Molecular Simulations , Basis (linear algebra)
818 One Index	Frisch, Michael ^PhD 0000-0001-7043-9690 - Wallingford Public Library	337 docs (1972 - 2024) Density-Functional Theory , Electronic Structure Calculations , Hybrid Density Functionals , ONIOM , Basis (linear algebra)