Citation Impact
Citing Papers
Antibody Catalysis of the Oxidation of Water
2001 Science
Quantum mechanical calculations on biological systems
1998
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
QM/MM Methods for Biomolecular Systems
2009 Standout
Understanding organofluorine chemistry. An introduction to the C–F bond
2007 Standout
Empirical force fields for biological macromolecules: Overview and issues
2004
Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions
2008
CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
2004
The road to fully programmable protein catalysis
2022 StandoutNatureNobel
Unusual conformational preference of an aromatic secondary urea: solvent-dependent open-closed conformational switching of N,N′-bis(porphyrinyl)urea
2012
Density functional theory for transition metals and transition metal chemistry
2009
One Century of Aryne Chemistry
2003 Standout
Click Chemistry: Diverse Chemical Function from a Few Good Reactions
2001 StandoutNobel
QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study
2006
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
An overview of N-heterocyclic carbenes
2014 StandoutNature
Simulating enzyme reactions: Challenges and perspectives
2001
CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations
2003
Observation and assignment of tunnelling-rotational transitions in the far infrared spectrum of (HF)2
1988
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates
2004 StandoutNobel
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase
2003
Hybrid Quantum Mechanics/Molecular Mechanics Simulations with Two-Dimensional Interpolated Corrections: Application to Enzymatic Processes
2006
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
2003
Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations
1996
Extracting subnanometer single shells from ultralong multiwalled carbon nanotubes
2005 StandoutNobel
Product Determination of Gaseous Radical Reactions Using Matrix Isolation‐Ftir Detection
1987
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
2006 StandoutNobel
Ab Initio and Density Functional Theory Study of the Geometry and Reactivity of Benzyne, 3-Fluorobenzyne, 4-Fluorobenzyne, and 4,5-Didehydropyrimidine
1998
The Validity of the "Diradical" Hypothesis: Direct Femtoscond Studies of the Transition-State Structures
1994 StandoutScienceNobel
Transition structures for the interchange of hydrogen atoms within the water dimer
1990 StandoutNobel
A rotationally invariant procedure for density functional calculations
1994 StandoutNobel
A direct MP2 gradient method
1990 StandoutNobel
Metal-Catalyzed Epoxidations of Alkenes with Hydrogen Peroxide
2003
The ONIOM Method and Its Applications
2015
The dissociation mechanism of triplet formaldehyde
1990
Hydrogen bond energies of the HF and HCl dimers from absolute infrared intensities
1986
Evaluation of Backbone Proton Positions and Dynamics in a Small Protein by Liquid Crystal NMR Spectroscopy
2003
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
2000
Structure and thermochemistry of ClO2 radicals
1993
Basis set consistent revision of the S22 test set of noncovalent interaction energies
2010
Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles
2002 StandoutNobel
High-Resolution Spectroscopic Study of Matrix-Isolated Reactive Intermediates: Vibrational Assignments for 3-Fluoro-o-Benzyne and Perfluoro-o-Benzyne∇
2002
A new paradigm for electrostatic catalysis of radical reactions in vitamin B 12 enzymes
2007 StandoutNobel
Molecular Modeling Studies of the DNA−Topoisomerase I Ternary Cleavable Complex with Camptothecin
1998 StandoutNobel
Catalytic Asymmetric Epoxidation of Cyclic Enones
2008 StandoutNobel
Theoretical study of B2H+4 and B2H4
1989 StandoutNobel
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Projector augmented-wave method
1994 Standout
Theory of Substituent Effects on Pericyclic Reaction Rates: Alkoxy Substituents in the Claisen Rearrangement
1997
Reappraisal of the disrotatory transition state for the ring opening of cyclopropane
1991
Theoretische Studien zu Struktur, Aromatizität und magnetischen Eigenschaften von 1,2‐Didehydrobenzol
1997
A simple model for molecular vibrations in solution: Application to hydrogen fluoride and its dimer in polar and non-polar solvents
1987
Basis set and correlation effects on computed hydrogen bond energies of the dimers (AHn)2: AHn=NH3, OH2, and FH
1987
Origin and consequences of aromatic back-bonding at a transition metal surface: Benzyne on Ir{100}
2002
Electrical influence on monomer orientation in hydrogen bonded and other weakly bonded complexes
1986
Zeolite Structure and Reactivity by Combined Quantum-Chemical−Classical Calculations
1999
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator
2004
The Lowest Singlet and Triplet States of o‐Benzyne: Spin‐Coupled Interpretation of the Electronic Structure at CAS SCF Equilibrium Geometries
1993
General atomic and molecular electronic structure system
1993 Standout
QM/MM Study of Mechanisms for Compound I Formation in the Catalytic Cycle of Cytochrome P450cam
2006
Theoretical study of the carbenoid CH2FLi: Structures and energies of the stable configurations and transition states
1983 StandoutNobel
Tetradehydrobenzenes: Singlet−Triplet Energy Separations and Vibrational Frequencies
1999
A fifth-order perturbation comparison of electron correlation theories
1989 StandoutNobel
Modeling of Biomolecular Systems with the Quantum Mechanical and Molecular Mechanical Method Based on the Effective Fragment Potential Technique: Proposal of Flexible Fragments
2002
Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase
2000
The structure of the chromophore within DsRed, a red fluorescent protein from coral
2000 StandoutNobel
Microwave rotational spectra, hyperfine interactions, and structure of the hydrogen fluoride dimers
1985
Double aromaticity: aromaticity in orthogonal planes. The 3,5-dehydrophenyl cation.
1979
Anion−Water Clusters A-(H2O)1-6, A = OH, F, SH, Cl, and Br. An Effective Fragment Potential Test Case
2003
Flexible-Boundary Quantum-Mechanical/Molecular-Mechanical Calculations: Partial Charge Transfer between the Quantum-Mechanical and Molecular-Mechanical Subsystems
2008
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems
1999
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Photoionization studies of (BH3)n (n=1,2)
1988
Linear and sublinear scaling formation of Hartree–Fock-type exchange matrices
1998
ESR investigation of the photoisomerization of OClO to ClOO in an H2SO4 glass: Magnetophotoselection and kinetics
1986
Aqueous solvation effect on the tautomerism of 8-azapurine
1996
Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?
2003 StandoutNobel
Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations
2007
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Molecular Vibrations of Solvated Uracil. Ab Initio Reaction Field Calculations and Experiment
1997
A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations
1988 StandoutNobel
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
Nonequilibrium Structures in Condensed Systems
1996 StandoutScienceNobel
Benzene adsorption on Ir{100} studied by low-energy electron diffraction I–V analysis: Evidence for formation of tilted benzyne
2001
A Critical Evaluation of Different QM/MM Frontier Treatments with SCC-DFTB as the QM Method
2005
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Long-range corrected double-hybrid density functionals
2009
Click Chemistry: Diverse Chemical Function from a Few Good Reactions
2001 StandoutNobel
Progress in Modeling of Protein Structures and Interactions
2005 StandoutScienceNobel
Proton transfer in excited electronic states: environmental effects on the tautomerization of 2-pyridone
1994
Restricted open-shell Hartree–Fock-based many-body perturbation theory: Theory and application of energy and gradient calculations
1992
Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
2008
Extensive theoretical studies of the hydrogen-bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2
1986
The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) Approach for Ligand-Stabilized Metal Clusters. Comparison to Full Density Functional Calculations for the Model Thiolate Cluster Cu13(SCH2CH3)8
2005
Ortho-, meta-, and para-benzyne. A comparative CCSD (T) investigation
1993
The Cinchona Primary Amine-Catalyzed Asymmetric Epoxidation and Hydroperoxidation of α,β-Unsaturated Carbonyl Compounds with Hydrogen Peroxide
2013 StandoutNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
2,4‐Didehydrophenol—First Proof of a meta‐Aryne by IR Spectroscopy
1992
Chemical reactivity studied by hybrid QM/MM methods
1999
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
1993
Halogen oxides: Radicals, sources and reservoirs in the laboratory and in the atmosphere
1995 StandoutNobel
The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule
1986
QM/MM modelling of the TS-1 catalyst using HPCx
2006
Effect of Hydration on the Barrier to Internal Rotation in Formamide. Quantum Mechanical Calculations Including Explicit Solvent and Continuum Models
1996
QM/MM: what have we learned, where are we, and where do we go from here?
2006
Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution
2003
Augmented-plane-wave calculations on small molecules
1993
The last three minutes: Issues in gravitational-wave measurements of coalescing compact binaries
1993 StandoutNobel
The Claisen Rearrangement. Response to Solvents and Substituents: The Case for Both Hydrophobic and Hydrogen Bond Acceleration in Water and for a Variable Transition State
1997
Quantum and Molecular Mechanical Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and Its Mutant D251N
2008
An ab initio SCF/CI study on the role of C2v transition states in thermal and photochemical sigmatropic shifts
1986
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
2000
Ab initio quantum-chemical study of the lower-lying electronic states of o-benzyne
1992
Changes in the electronic structure and vibrational potential of hydrogen fluoride upon dimerization: A well-correlated (HF)2 potential energy surface
1984
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers
2009
Quantum Mechanical Continuum Solvation Models
2005 Standout
A simple polarizable model of water based on classical Drude oscillators
2003
2,4‐Didehydrophenol — erster IR‐spektroskopischer Nachweis eines meta‐Arins
1992
A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers
2008
Incorporation of solvent effects into ab initio molecular orbital calculations by the generalized Born formula. Formulation, parameterization, and applications
1997
Analysis of the Opposite Solvent Effects Caused by Different Solute Cavities on the Metal−Water Distance of Monoatomic Cation Hydrates
2002
Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
1993 Standout
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Theoretical Studies of the Structure, Aromaticity, and Magnetic Properties of o‐Benzyne
1997
The GAMESS-UK electronic structure package: algorithms, developments and applications
2005
Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
2008
Classical Polarization in Hybrid QM/MM Methods
2006
Applications of the basic polarizable continuum model. A study of the vibrational properties of diatomic solutes
1990
First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials
1984 StandoutNobel
An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods
1981
Urea-Linked Covalent Organic Frameworks
2018 StandoutNobel
Improved Ruthenium Catalysts for Z-Selective Olefin Metathesis
2011 Nobel
Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin
2003 StandoutNobel
IR and Raman Spectra, Tautomeric Stabilities, and Scaled Quantum Mechanical Force Fields of Protonated Cytosine
1996
Hybrid functionals based on a screened Coulomb potential
2003 Standout
Works of Mark A. Vincent being referenced
The origin of the conformational preference of N,N′-diaryl-N,N′-dimethyl ureas
2010
Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?
2006
Carbohydrate–aromatic π interactions: a test of density functionals and the DFT-D method
2009
Isomeric structures of CH2LiF, the prototype carbenoid
1982
Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules
2007
Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations
1983
Ab initio molecular orbital studies of sigmatropic rearrangements
1978
Structures on the Singlet and Triplet O3H2 Potential Energy Surfaces: Implications for Photonucleation of Water in the Presence of Molecular Oxygen
1995
A theoretical study of the infrared spectrum of uracil
1992
Prototypes for aliphatic and aromatic diazonium ions. An ab initio study of the methane- and benzenediazonium ions
1978
Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory
1982
What is the initiation step of the Grubbs-Hoveyda olefinmetathesiscatalyst?
2011
Vibrational frequency shifts in hydrogen-bonded systems: the hydrogen fluoride dimer and trimer
1984
On the structure and valence ionization energies of o-benzyne
1987
An antenna for laser gravitational-wave observations in space
1989 StandoutNobel
Computer simulation of zeolite structure and reactivity using embedded cluster methods
1997
The Claisen rearrangement of allyl vinyl ether in the gas phase and aqueous solution. Structures and energies predicted by high-level ab initio calculations
1995
Tautomeric equilibria in 3- and 5-hydroxyisoxazole in the gas phase and in aqueous solution: a test of molecular dynamics and continuum models of solvation
1992
Prediction of the structures and vibrational frequencies of oxywater and 1- and 2-hydrotrioxy by the study of oxyhydrogen species, using density functional theory and high level ab initio methods
1996
Rotational invariance in analytic first, second and third energy derivative studies in molecular electronic structure theory
1983
A new theoretical prediction of the infrared spectra of cytosine tautomers
1992
Elucidation of the mechanism of alkene epoxidation by hydrogen peroxide catalysed by titanosilicates: a computational study
1998
Cluster models of the dissociation of water on the surface of galena (PbS)
1999
The effect of water on the Claisen rearrangement of allyl vinyl ether: theoretical methods including explicit solvent and electron correlation
1997
Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional
2009
The low-lying electronic states of OClO and ClOO
1985
Diborane(4) (B2H4): the boron hydride analog of ethylene
1981
Conformational and solvation aspects of the chorismate–prephenate rearrangement studied by ab initio electronic structure and simulation methods
1997
Interplay of Structure and Reactivity in a Most Unusual Furan Diels-Alder Reaction
2006
A theoretical study of methoxy group rotation in anisole
1990
Rotation about the C—N bond in formamide: an ab initio molecular orbital study of structure and energetics in the gas phase and in solution
1993
Prediction of the structures and vibrational frequencies of oxywater and 1- and 2-hydrotrioxy by the study of oxyhydrogen species, using density functional theory and high level ab initio methods
1996
Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent
1998
Some unexpected relationships between first, second and third derivative electron repulsion integrals for diatomic and triatomic molecules
1983
Which density functional should be used to model hydration?
2000
On the geometric structure and vibrational frequencies of o-benzyne. An ab initio study including electron correlation
1987
Binding Energy of F(H2O)- and the Simulation of Fluoride Water Clusters Using a Hybrid QM/MM (Fluctuating Charge) Potential
1999
A theoretical study of propadienone and its isomers propynal and cyclopropenone
1981
Speciation in Aqueous Zinc Chloride. An ab Initio Hybrid Microsolvation/Continuum Approach
1996
An ab initio study of the structure and energetics of the bisulfite ion in the gas phase and in aqueous solution
1997