Citation Impact
Citing Papers
Electrostatic Origin of the Catalytic Power of Enzymes and the Role of Preorganized Active Sites
1998 StandoutNobel
AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution
1992
Correlation and solvation effects. IV. A systematic analysis of the influence of cavity size and shape on solvation properties in the polarizable continuum model with electron correlation
1992
Specific Ion Effects at the Air/Water Interface
2005 Standout
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
1994
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems
2011
Magnetic Spin Susceptibility of AsF 5
1978 StandoutNobel
Update methods in multiconfigurational self-consistent field calculations
1982
A quadratically convergent multiconfiguration–self-consistent field method with simultaneous optimization of orbitals and CI coefficients
1980
The second-order approximate coupled cluster singles and doubles model CC2
1995 Standout
Calculation of size-intensive transition moments from the coupled cluster singles and doubles linear response function
1994
Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions
1982
Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation
1995
Bihalide ion combination reactions in solution: electronic structure and solvation aspects
1994
The inclusion of connected triple excitations in the equation-of-motion coupled-cluster method
1994
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
Linear and nonlinear response functions for an exact state and for an MCSCF state
1985
Physical Mechanisms of Generation and Deactivation of Singlet Oxygen
2003 Standout
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
1989
Solvent effects on nuclear shieldings and spin–spin couplings of hydrogen selenide
1998
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O
1990
Modeling the potential of a charge distribution
1992 StandoutNobel
Probing the interplay between geometric and electronic-structure features via high-harmonic spectroscopy
2019 StandoutNobel
Guaranteed convergence in ground state multiconfigurational self-consistent field calculations
1983
Solute Solvent Dynamics and Energetics in Enzyme Catalysis: The SN2 Reaction of Dehalogenase as a General Benchmark
2004 StandoutNobel
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
1989 Standout
Copper Active Sites in Biology
2014 Standout
On the Mechanism of Hydrolysis of Phosphate Monoesters Dianions in Solutions and Proteins
2006 StandoutNobel
A second order multiconfiguration SCF procedure with optimum convergence
1985 Standout
Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution
1996
Multiconfigurational Hartree–Fock studies of avoided curve crossing using the Newton–Raphson technique
1982
A new paradigm for electrostatic catalysis of radical reactions in vitamin B 12 enzymes
2007 StandoutNobel
Coupled cluster response functions
1990
Convergency studies of second and approximate second order multiconfigurational Hartree−Fock procedures
1979
Chemical Routes for the Transformation of Biomass into Chemicals
2007 Standout
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
1993 Standout
Comparison of the convergence characteristics of some iterative wave function optimization methods
1982
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
1994 Standout
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
1980 Standout
Theoretical study of the low-lying excited singlet states of furan
2003
Equilibrium and nonequilibrium solvation and solute electronic structure. III. Quantum theory
1992
Reactive cross sections for isotopic variants of the H′+H′′Br abstraction reaction: A classical trajectory study
1982 StandoutNobel
On the cavity model for solvent shifts of excited states — a critical appraisal
1992
Classical Electrostatics in Biology and Chemistry
1995 StandoutScience
Principles for a direct SCF approach to LICAO –MO ab‐initio calculations
1982
Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization
2003 StandoutNobel
Calculations of g Tensors and Hyperfine Splitting Tensors for Molecules in Their Triplet States
1980
A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces
1995
A fluctuation approach to solvation in polar fluids
1993
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Multi-channel dynamics in high harmonic generation of aligned CO2: ab initio analysis with time-dependent B-spline algebraic diagrammatic construction
2018
General atomic and molecular electronic structure system
1993 Standout
O2(aΔg) Absorption and O2(b1Σg+) Emission in Solution: Quantifying the a−b Stokes Shift
2000
Higher-order response theory based on the quasienergy derivatives: The derivation of the frequency-dependent polarizabilities and hyperpolarizabilities
1993
General second order MCSCF theory: A density matrix directed algorithm
1980
General second-order MCSCF theory for large CI expansions
1982
Carrier-Based Ion-Selective Electrodes and Bulk Optodes. 1. General Characteristics
1997 Standout
Computer Simulation of the Chemical Catalysis of DNA Polymerases: Discriminating between Alternative Nucleotide Insertion Mechanisms for T7 DNA Polymerase
2003 StandoutNobel
Response theory in the multipole reaction field model for equilibrium and nonequilibrium solvation: Exact theory and the second order polarization propagator approximation
2003
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
1981
Ring currents
2000
Energy‐optimized GTO basis sets for LCAO Calculations. A Gradient Approach
1986
Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model
2004
Multiconfigurational Quantum Chemistry
2016
Solvation Free Energy Calculations Using a Continuum Dielectric Model for the Solvent and Gradient-Corrected Density Functional Theory for the Solute
1996
Frequency‐dependent hyperpolarizabilities in the brueckner coupled‐cluster theory
1994
A coupled-cluster solvent reaction field method
1999
Chemically Optimizing Operational Efficiency of Molecular Rotary Motors
2014 StandoutNobel
Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase
2008 StandoutNobel
Proper characterization of MC SCF stationary points
1983
Intermediate state representation approach to physical properties of electronically excited molecules
2004
How Important Are Quantum Mechanical Nuclear Motions in Enzyme Catalysis?
1996 StandoutNobel
A multiconfiguration self-consistent reaction field response method
1994
A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations
1988 StandoutNobel
Heterogeneous solvation: An ab initio approach
2001
Frequency-dependent hyperpolarizabilities in the Mo/ller–Plesset perturbation theory
1993
Equilibrium and nonequilibrium solvation and solute electronic structure. I. Formulation
1990
Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents
1996
Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach
1992 StandoutNobel
Mode damping in multiconfigurational Hartree–Fock procedures
1980
Self-consistent reaction field calculations of photoelectron binding energies for solvated molecules
1989
A multiconfiguration self-consistent-field response study of one- and two-photon dipole transitions between the X 1Σ+ and A 1Π states of CO
1995
A direct approach to second-order MCSCF calculations using a norm extended optimization scheme
1984
A numerical study of the convergency of second and approximate second-order multiconfiguration Hartree-Fock procedures
1980
A multipole second order Møller–Plesset solvent reaction field method
2001
Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods
2004
Quantum theory of molecular electronic structure
1980
Solvatochromatic shifts studied by multi-configuration self-consistent reaction field theory. Application to azabenzenes
1992
Multiphoton Absorbing Materials: Molecular Designs, Characterizations, and Applications
2008 Standout
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method
1980
Calculation of two-photon absorption spectra of donor-π-acceptor compounds in solution using quadratic response time-dependent density functional theory
2006
Calculation of frequency-dependent polarizabilities using coupled-cluster response theory
1994
Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)
1999
A Study of the Nitrogen NMR Spectra of Azoles and their Solvent Dependence
2000
Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods
2003
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Gradient theory applied to the Brueckner doubles method
1991 StandoutNobel
Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation
1999
Solution of the large matrix equations which occur in response theory
1988
Ab initio theoretical predictions of C28, C28H4, C28F4, (Ti@C28)H4, and M@C28 (M=Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn)
1993 StandoutNobel
Solvent effects on the NMR parameters of H2S and HCN
1999
A second order MCSCF method for large CI expansions
1981
Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution
1998 StandoutNobel
Equilibrium and nonequilibrium solvation and solute electronic structure
1990
Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations
2017
Reaction field spectral shifts with semiempirical molecular orbital theory
1997
1979
Dielectric and optical properties of pure liquids by means ofab initioreaction field theory
1998
Molecular properties from perturbation theory: A Unified treatment of energy derivatives
1985
Molecular Response Method for Solvated Molecules in Nonequilibrium Solvation
1996
Computer Simulation Studies of the Catalytic Mechanism of Human Aldose Reductase
2000 StandoutNobel
Analytic energy second derivatives for general MCSCF wave functions
1984
Cubic Optical Response of Molecules in a Nonequilibrium and Equilibrium Solvation Model
1999
Anisotropy of the Induced Current Density (ACID), a General Method To Quantify and Visualize Electronic Delocalization
2005 Standout
Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results
2002
Origin of the Catalytic Power of Acetylcholinesterase: Computer Simulation Studies
1998 StandoutNobel
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
1993 StandoutNobel
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Role of Frontier Orbitals in Chemical Reactions
1982 StandoutScienceNobel
Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy
1998
An efficient second-order MC SCF method for long configuration expansions
1985 Standout
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
2018 StandoutScience
Transition moments and dynamic polarizabilities in a second order polarization propagator approach
1980
The aΔg → X3Σg- Transition in Molecular Oxygen: Interpretation of Solvent Effects on Spectral Shifts
1999
A quadratically convergent MCSCF method for the simultaneous optimization of several states
1981
Heterocyclic Nanographenes and Other Polycyclic Heteroaromatic Compounds: Synthetic Routes, Properties, and Applications
2016 Standout
The calculation of frequency-dependent polarizabilities as pseudo-energy derivatives
1991
A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method
2001
Generalizations of Newton–Raphson and multiplicity independent Newton–Raphson approaches in multiconfigurational Hartree–Fock theory
1981
Radiative Transitions of Singlet Oxygen: New Tools, New Techniques and New Interpretations
1999
First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials
1984 StandoutNobel
Ring current theories in nuclear magnetic resonance
1979
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
1992 Standout
Single-reference theories of molecular excited states with single and double substitutions
1993
Ab initio analytical molecular gradients and Hessians
1983
A multiconfigurational self-consistent reaction-field method
1988
Quasiclassical trajectory calculations for H + H2 (ν = 1) on a new potential energy surface
1979
Cubic contributions in multiconfigurational self-consistent-field (MCSCF) calculations
1982
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
Works of Esper Dalgaard being referenced
Time-dependent multiconfigurational Hartree–Fock theory
1980
Expansion and completeness theorems for operator manifolds
1979
Comments on the use of London's field dependent orbitals
1977
Some aspects of the time-dependent coupled-cluster approach to dynamic response functions
1983
Calculations of g tensors for electron spin resonance in the energy weighted maximum overlap model
1976
A quadratically convergent reference state optimization procedure
1979
Quadratic response functions within the time-dependent Hartree-Fock approximation
1982
Electron-transfer reactions in solution: an ab initio approach
1987
Optimization of orbitals for multiconfigurational reference states
1978