Citation Impact
Citing Papers
Comprehensive computational design of ordered peptide macrocycles
2017 StandoutScienceNobel
The history and evolution of configuration interaction
1998
Quantum Dots as Chemical Building Blocks: Elementary Theoretical Considerations
2001
Electronics using hybrid-molecular and mono-molecular devices
2000 StandoutNature
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Driving Current through Single Organic Molecules
2002 StandoutNobel
Prospects of Colloidal Nanocrystals for Electronic and Optoelectronic Applications
2009 Standout
Magnetic Spin Susceptibility of AsF 5
1978 StandoutNobel
Rationale for mixing exact exchange with density functional approximations
1996 Standout
Migration of holes: Formalism, mechanisms, and illustrative applications
2003
Blue Light Emitting Defective Nanocrystals Composed of Earth‐Abundant Elements
2019 StandoutNobel
Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole
1991
Z-1/2expansion of the unrestricted Hartree-Fock equations for the (1s)(1s')1S states of helium and helium-like ions: II
1967
Density-functional theory of the correlation energy in atoms and ions: A simple analytic model and a challenge
1981
Calculation of the Barrier to Internal Rotation in Ethane
1963 StandoutNobel
Full CI benchmark calculations for several states of the same symmetry
1987
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
A new mixing of Hartree–Fock and local density-functional theories
1993 Standout
Integral approximations for LCAO-SCF calculations
1993
Polarization corrections to core levels
1969
Ionic Liquid–Mediated Selective Conversion of CO 2 to CO at Low Overpotentials
2011 StandoutScience
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
1989
Pseudospectral time-dependent density functional theory
2008
Quantum-mechanical perturbation theory
1977
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
1989 Standout
Practical Aspects of Computational Chemistry
2009
An overview of coupled cluster theory and its applications in physics
1991
Stabilization of β-turn conformations in Pro-X sequences by disulphide bridging. Synthesis and solution conformations of five cyclic cystine peptides
1984
Dimensional interpolation for two-electron atoms
1986 StandoutNobel
On the first principles Hartree—Fock and local density pseudopotentials
1978
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
1986 Standout
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Chemical Routes for the Transformation of Biomass into Chemicals
2007 Standout
In-situ spectroscopic investigation of adsorbed intermediate radicals in electrochemical reactions: CO2− on platinum
1987
Attosecond physics
2009 StandoutNobel
Gaussian-1 theory of molecular energies for second-row compounds
1990 StandoutNobel
Stable Carbenes
1999 Standout
A combined density functional and configuration interaction method
1988
Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra
2003
Aspects of Time-Dependent Perturbation Theory
1972
Gaussian-1 theory: A general procedure for prediction of molecular energies
1989 StandoutNobel
Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory
1980 StandoutNobel
Correlation Energy for Atomic Systems
1963
Calculations of g Tensors and Hyperfine Splitting Tensors for Molecules in Their Triplet States
1980
Reduced scaling in electronic structure calculations using Cholesky decompositions
2003
General atomic and molecular electronic structure system
1993 Standout
Electron tunneling through covalent and noncovalent pathways in proteins
1987 StandoutNobel
Simplified methods for ab initio calculations. The valence states of CH2 and CH
1977
An Approach to the Internal Rotation Problem
1963
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
Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin–spin coupling constants
1996
Failure of the Born–Oppenheimer and Franck–Condon approximations for long distance electron transfer rate calculations
1984 StandoutNobel
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules
2008 StandoutNobel
Application of cluster expansion techniques to open shells: Calculation of difference energies
1984
Correlated calculations of molecular dynamic polarizabilities
1997
Hyperfine Structure of 7Li79,81Br by Molecular-Beam Electric Resonance
1972 StandoutNobel
To Multireference or not to Multireference: That is the Question?
2002
Ground-state correlation energies for two- to ten-electron atomic ions
1991
A surface enhanced hyper-Raman scattering study of pyridine adsorbed onto silver: Experiment and theory
1988
Density Functional Calculations for Atoms, Molecules and Clusters
1980
A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons
1976
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Solvent effect on the first hyperpolarizabilities of conjugated organic molecules
1994
The performance of a family of density functional methods
1993 StandoutNobel
Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets
1976 StandoutNobel
Stark hyperfine structure of hydrogen bromide
1977 StandoutNobel
Electron Transport in Molecular Wire Junctions
2003 StandoutScience
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
2003
Application of Ring-Closing Metathesis to the Synthesis of Rigidified Amino Acids and Peptides
1996 StandoutNobel
Theory of electron affinities of small molecules
1973
Current-voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification
1996
Quantum theory of molecular electronic structure
1980
Density-functional exchange-energy approximation with correct asymptotic behavior
1988 Standout
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method
1980
Accurate theoretical estimates of the electron affinities of AH molecules by isogyric comparisons. Proton affinities of AH− anions
1988 StandoutNobel
Computed Ground State properties of BeO, MgO, CaO and SrO in Molecular Orbital Approximation
1968
Die He(I)‐Photoelektronenspektren von Tetracarbonyleisen(0)‐Komplexen mit Carbenen
1980
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
1985 Standout
Coupled-cluster theory in quantum chemistry
2007 Standout
Self-interaction correction to density-functional approximations for many-electron systems
1981 Standout
Singular value decomposition approach for the approximate coupled-cluster method
2003
Numerical application of the coupled cluster theory with localized orbitals to polymers. IV. Band structure corrections in model systems and polyacetylene
1997
Nonlocal Wigner-like correlation-energy density functional through coordinate scaling
1990
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
1985 Standout
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
1988 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
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
Probing Single Molecules and Single Nanoparticles by Surface-Enhanced Raman Scattering
1997 StandoutScience
Conductance of a Molecular Junction
1997 StandoutScience
Coupled-cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks
1994
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Hartree–Fock approximation for D-dimensional two-electron atoms
1986 StandoutNobel
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
Linear Scaling Density Functional Calculations with Gaussian Orbitals
1999
Many-body perturbation theory applied to electron pair correlation energies. I. Closed-shell first-row diatomic hydrides
1975
Hybrid functionals based on a screened Coulomb potential
2003 Standout
Ground-state correlation energies for atomic ions with 3 to 18 electrons
1993
Works of Jan Linderberg being referenced
Improved single-particle propagators in the theory of conjugated systems
1965
Inherent optical activity of organic disulfides
1970
Elementary Excitations in a Benzene Model
1968
Self-Consistent Polarization Propagator Approximation as a Modified Random Phase Method
1972
Propagators in Quantum Chemistry
2004
Simplifications in the generation and transformation of two‐electron integrals in molecular calculations
1977
Intramolecular electron delocalization: a four-site model
1981
Electron-transfer fluorescence quenching of radical ions. Experimental work and theoretical calculations
1984
Geometric approximation to two-particle green function for ethylene
1970
Electronic correlation energy in 3- and 4-electron atoms
1961
Perturbation Treatment of Hartree-Fock Equations
1961
State vectors and propagators in many‐electron theory. A unified approach
1977
Calculations of g tensors for electron spin resonance in the energy weighted maximum overlap model
1976
Propagators for Alternant Hydrocarbon Molecules
1965
On nuclear pseudoquadrupole interactions in lithium fluoride and lithium bromide molecules
1970
Time‐dependent Hartree–Fock calculations in the Pariser–Parr–Pople model. Applications to aniline, azulene and pyridine
1970
Improved decoupling procedure for green functions
1967
Derivation and Analysis of the Pariser–Parr–Pople Model
1968
Quantum science: methods and structure
1976
Characteristics of the consistent ground state of the random phase approximation
1979
Atomic Central-Field Models for Open Shells with Application to Transition Metals
1972