ONE - Authors

914

One Index

Adamo, Carlo ^PhD 0000-0002-2638-2735

Atomic and Molecular Physics, and Optics, Materials Chemistry - Chimie ParisTech

590 docs (1988 - 2024)
Hybrid Density Functionals , Density-Functional Theory , Excited-State Proton Transfer , DFT Calculations , Photoinduced Proton Transfer

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

901

One Index

Jensen, Jan H. ^PhD 0000-0002-1465-1010

Molecular Biology, Organic Chemistry - University of Copenhagen (KU)

293 docs (1950 - 2024)
Computational Chemistry , Benchmark (surveying) , Materials Discovery , Fragment molecular orbital , Quantum chemical

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

877

One Index

Schütt, Kristof ^PhD 0000-0001-8342-0964

Materials Chemistry - Technical University of Berlin

66 docs (2011 - 2024)
Computational Chemistry , Materials Discovery , Molecular Docking , Chemical space , Interpretable Models

875

One Index

Brandán, Silvia ^PhD 0000-0003-3604-7743

Organic Chemistry - National University of Tucumán

209 docs (1985 - 2024)
Natural bond orbital , Vibrational Spectroscopy , Conformational isomerism , Crystal Structures , Density-Functional Theory

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

870

One Index

Leda G. Bousiakoug

Organic Chemistry - National Centre of Scientific Research Demokritos

10 docs (2023 - 2024)
Thermodynamic Properties , Viscosity , DFT Calculations , Atoms in molecules , Natural bond orbital

864

One Index

Dunietz, Barry D ^PhD 0000-0002-6982-8995

Electrical and Electronic Engineering, Atomic and Molecular Physics, and Optics, Materials Chemistry - Kent State University (KSU)

154 docs (1999 - 2024)
Conductance Switching , Intramolecular Charge Transfer , Crystal Structures , Acceptor , Charge Transfer

858

One Index

Jacquemin, Denis ^PhD 0000-0002-4217-0708

Materials Chemistry - Chemistry And Interdisciplinarité, Synthesis, Analyze, Modeling

1214 docs (1960 - 2024)
Crystal Structures , Continuous Crystallization , Crystallography , Structure Determination , Ultrasound-Assisted Crystallization

855

One Index

Krygowski, Tadeusz Marek ^PhD 0000-0002-5255-7738

Organic Chemistry - University of Warsaw (UW)

408 docs (1968 - 2024)
Aromaticity , Heteroaromatic Compounds , Hydrogen Bonding , Molecular geometry , Electron Delocalization

855

One Index

Nagy, Péter ^PhD 0000-0003-3393-235X

Organic Chemistry, Molecular Biology - National Institute of Oncology

286 docs (1973 - 2024)
Hydrogen Sulfide , Conformational isomerism , Crystal Structures , Hydrogen Bonding , Structure Determination

854

One Index

S Muthu ^PhD 0000-0002-5974-9732

Organic Chemistry - Sri Venkateswara University

388 docs (2006 - 2025)
Natural bond orbital , HOMO/LUMO , Hyperpolarizability , Vibrational Spectroscopy , Fukui function

844

One Index

Improta, Roberto ^PhD 0000-0003-1004-195X

Molecular Biology - Institute of Biostructure and Bioimaging

249 docs (1997 - 2024)
Polarizable continuum model , Excited-State Proton Transfer , Nucleobase , Thymine , DNA Structure

844

One Index

Gastegger, Michael ^PhD 0000-0001-7954-3275

Materials Chemistry - Technical University of Berlin

58 docs (2013 - 2024)
Computational Chemistry , Materials Discovery , Molecular Docking , Molecular Dynamics , Chemical space

843

One Index

Ciofini, Ilaria ^PhD 0000-0002-5391-4522

Materials Chemistry - Chimie ParisTech

311 docs (1998 - 2024)
Crystal Structures , Continuous Crystallization , Crystallography , Structure Determination , Ultrasound-Assisted Crystallization

843

One Index

Koch, Henrik ^PhD 0000-0002-8367-8727

- Norwegian University of Science and Technology (NTNU), Trondheim

278 docs (1988 - 2024)
Coupled cluster , Electronic Structure Calculations , Molecular Simulations , Basis (linear algebra) , Electronic Excitations

842

One Index

Ruud, Kenneth ^PhD 0000-0003-1006-8482

- University of Tromso (UIT)

402 docs (1992 - 2024)
Electronic Structure Calculations , Polarizable continuum model , Density-Functional Theory , Coupling constant , Hybrid Density Functionals

841

One Index

A, Saral 0000-0002-8075-9054

Organic Chemistry - Chennai Mathematical Institute

25 docs (2021 - 2024)
Natural bond orbital , HOMO/LUMO , Docking (animal) , Fukui function , Hyperpolarizability

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

839

One Index

Marmouzi, Ilias ^PhD 0000-0002-0121-8939

Food Science, Molecular Biology, Biochemistry, Plant Science - Mohammed V University

66 docs (2015 - 2024)
ABTS , Antioxidant Activity , Chemometrics , Phytochemical , Carvacrol

836

One Index

Geiger, William ^PhD 0000-0002-9152-8550

Organic Chemistry - University of Vermont

302 docs (1958 - 2021)
Crystal Structures , Continuous Crystallization , Crystallography , Structure Determination , Metal Complexes

833

One Index

HU, Zhubin ^PhD 0000-0001-8490-3773

Materials Chemistry - East China Normal University (ECNU), Shanghai

63 docs (2014 - 2024)
Semiclassical physics , Acceptor , Fluorescence Imaging , Room-Temperature Phosphorescence , Triphenylamine

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)

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authors

914 One Index	Adamo, Carlo ^PhD 0000-0002-2638-2735 Atomic and Molecular Physics, and Optics, Materials Chemistry - Chimie ParisTech	590 docs (1988 - 2024) Hybrid Density Functionals , Density-Functional Theory , Excited-State Proton Transfer , DFT Calculations , Photoinduced Proton Transfer
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
901 One Index	Jensen, Jan H. ^PhD 0000-0002-1465-1010 Molecular Biology, Organic Chemistry - University of Copenhagen (KU)	293 docs (1950 - 2024) Computational Chemistry , Benchmark (surveying) , Materials Discovery , Fragment molecular orbital , Quantum chemical
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
877 One Index	Schütt, Kristof ^PhD 0000-0001-8342-0964 Materials Chemistry - Technical University of Berlin	66 docs (2011 - 2024) Computational Chemistry , Materials Discovery , Molecular Docking , Chemical space , Interpretable Models
875 One Index	Brandán, Silvia ^PhD 0000-0003-3604-7743 Organic Chemistry - National University of Tucumán	209 docs (1985 - 2024) Natural bond orbital , Vibrational Spectroscopy , Conformational isomerism , Crystal Structures , Density-Functional Theory
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
870 One Index	Leda G. Bousiakoug Organic Chemistry - National Centre of Scientific Research Demokritos	10 docs (2023 - 2024) Thermodynamic Properties , Viscosity , DFT Calculations , Atoms in molecules , Natural bond orbital
864 One Index	Dunietz, Barry D ^PhD 0000-0002-6982-8995 Electrical and Electronic Engineering, Atomic and Molecular Physics, and Optics, Materials Chemistry - Kent State University (KSU)	154 docs (1999 - 2024) Conductance Switching , Intramolecular Charge Transfer , Crystal Structures , Acceptor , Charge Transfer
858 One Index	Jacquemin, Denis ^PhD 0000-0002-4217-0708 Materials Chemistry - Chemistry And Interdisciplinarité, Synthesis, Analyze, Modeling	1214 docs (1960 - 2024) Crystal Structures , Continuous Crystallization , Crystallography , Structure Determination , Ultrasound-Assisted Crystallization
855 One Index	Krygowski, Tadeusz Marek ^PhD 0000-0002-5255-7738 Organic Chemistry - University of Warsaw (UW)	408 docs (1968 - 2024) Aromaticity , Heteroaromatic Compounds , Hydrogen Bonding , Molecular geometry , Electron Delocalization
855 One Index	Nagy, Péter ^PhD 0000-0003-3393-235X Organic Chemistry, Molecular Biology - National Institute of Oncology	286 docs (1973 - 2024) Hydrogen Sulfide , Conformational isomerism , Crystal Structures , Hydrogen Bonding , Structure Determination
854 One Index	S Muthu ^PhD 0000-0002-5974-9732 Organic Chemistry - Sri Venkateswara University	388 docs (2006 - 2025) Natural bond orbital , HOMO/LUMO , Hyperpolarizability , Vibrational Spectroscopy , Fukui function
844 One Index	Improta, Roberto ^PhD 0000-0003-1004-195X Molecular Biology - Institute of Biostructure and Bioimaging	249 docs (1997 - 2024) Polarizable continuum model , Excited-State Proton Transfer , Nucleobase , Thymine , DNA Structure
844 One Index	Gastegger, Michael ^PhD 0000-0001-7954-3275 Materials Chemistry - Technical University of Berlin	58 docs (2013 - 2024) Computational Chemistry , Materials Discovery , Molecular Docking , Molecular Dynamics , Chemical space
843 One Index	Ciofini, Ilaria ^PhD 0000-0002-5391-4522 Materials Chemistry - Chimie ParisTech	311 docs (1998 - 2024) Crystal Structures , Continuous Crystallization , Crystallography , Structure Determination , Ultrasound-Assisted Crystallization
843 One Index	Koch, Henrik ^PhD 0000-0002-8367-8727 - Norwegian University of Science and Technology (NTNU), Trondheim	278 docs (1988 - 2024) Coupled cluster , Electronic Structure Calculations , Molecular Simulations , Basis (linear algebra) , Electronic Excitations
842 One Index	Ruud, Kenneth ^PhD 0000-0003-1006-8482 - University of Tromso (UIT)	402 docs (1992 - 2024) Electronic Structure Calculations , Polarizable continuum model , Density-Functional Theory , Coupling constant , Hybrid Density Functionals
841 One Index	A, Saral 0000-0002-8075-9054 Organic Chemistry - Chennai Mathematical Institute	25 docs (2021 - 2024) Natural bond orbital , HOMO/LUMO , Docking (animal) , Fukui function , Hyperpolarizability
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
839 One Index	Marmouzi, Ilias ^PhD 0000-0002-0121-8939 Food Science, Molecular Biology, Biochemistry, Plant Science - Mohammed V University	66 docs (2015 - 2024) ABTS , Antioxidant Activity , Chemometrics , Phytochemical , Carvacrol
836 One Index	Geiger, William ^PhD 0000-0002-9152-8550 Organic Chemistry - University of Vermont	302 docs (1958 - 2021) Crystal Structures , Continuous Crystallization , Crystallography , Structure Determination , Metal Complexes
833 One Index	HU, Zhubin ^PhD 0000-0001-8490-3773 Materials Chemistry - East China Normal University (ECNU), Shanghai	63 docs (2014 - 2024) Semiclassical physics , Acceptor , Fluorescence Imaging , Room-Temperature Phosphorescence , Triphenylamine
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)