Citation Impact
Citing Papers
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2021 StandoutScienceNobel
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
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Magnetic Spin Susceptibility of AsF 5
1978 StandoutNobel
A full-CI analysis of the single- and multi-reference Møller—Plesset methods for the computation of electron affinities
1990
Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
2003
A b i n i t i o calculations on C2, Si2, and SiC
1987
Atomic orbital basis sets for use with effective core potentials
2000
Transition structures for the interchange of hydrogen atoms within the water dimer
1990 StandoutNobel
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
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Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
2002
Highly accurate treatment of electron correlation in polymers: coupled-cluster and many-body perturbation theories
2001
Coupled cluster approach or quadratic configuration interaction?
1989
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
1998 StandoutNobel
Structures of small carbon clusters: Cyclic ground state of C6
1986 StandoutNobel
Electron affinity calculations on NH−2, PH−2, CN−, SH−, OH−, Cl−, and F−: Basis sets and direct vs indirect methods
1987
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
1989 Standout
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
2000
The impact of higher polarization basis sets on molecular ab initio results.
1985
Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N2
1991
Ultraviolet photoelectron spectra of coinage metal clusters
1992 StandoutNobel
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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Gaussian-1 theory of molecular energies for second-row compounds
1990 StandoutNobel
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
1994 Standout
Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
2006 StandoutNobel
A combined density functional and configuration interaction method
1988
Quadratic configuration interaction. A general technique for determining electron correlation energies
1987 StandoutNobel
Complete basis set correlation energies. IV. The total correlation energy of the water molecule
1985
Electrical influence on monomer orientation in hydrogen bonded and other weakly bonded complexes
1986
A full CI treatment of Ne atom - a benchmark calculation performed on the NAS CRAY 2
1986
Gaussian-1 theory: A general procedure for prediction of molecular energies
1989 StandoutNobel
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Photoinduced charge-transfer dissociation in van der Waals complexes. V. Na⋯XCH3 (X=F, Cl, and Br)
1997 Nobel
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms
1987
An augmented coupled cluster method and its application to the first-row homonuclear diatomics
1985
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
1994 Standout
Conceptual Density Functional Theory
2003 Standout
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
2008 StandoutNobel
A fifth-order perturbation comparison of electron correlation theories
1989 StandoutNobel
A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms
1991 Standout
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Why does unrestricted Mo/ller–Plesset perturbation theory converge so slowly for spin-contaminated wave functions?
1988 StandoutNobel
Application of unimolecular reaction rate theory for highly flexible transition states to the dissociation of CH2CO into CH2 and CO
1989 StandoutNobel
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
2005
Comment on ‘‘Electron correlation and bond alternation in polymers’’
1989 StandoutNobel
Coupled-cluster singles and doubles for extended systems
2004
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Pressure-Induced High-Spin to Low-Spin Transition in FeS Evidenced by X-Ray Emission Spectroscopy
1999 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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Quantum theory of molecular electronic structure
1980
Reaction paths for the dissociation a 3A″ CH2CO→X 3B1 CH2 + X 1Σ+ CO
1988
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements
2003
On the electron affinity of Au3
1989
Complete basis set correlation energies. III. The total correlation energy of the neon atom
1985
A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers
1991
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
1998 StandoutNobel
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
1985 Standout
A full coupled-cluster singles and doubles model: The inclusion of disconnected triples
1982 Standout
1997
Complete basis set correlation energies. II. The beryllium isoelectronic series
1981
Relativistic contributions to the low-lying excitation energies and ionization potentials of the transition metals
1981
Femtosecond dynamics of dative bonding: Concepts of reversible and dissociative electron transfer reactions
1999 StandoutNobel
Gaussian-2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second-order Mo/ller–Plesset zero-point energies
1995 StandoutNobel
Orbital-invariant formulation and second-order gradient evaluation in M�ller-Plesset perturbation theory
1986
Ab initiodetermination of accurate electron affinities of B, C, O, and F
1991
Proton transfer in the ground and lowest excited states of malonaldehyde: A comparative density functional and post-Hartree–Fock study
1996
Changes in the electronic structure and vibrational potential of hydrogen fluoride upon dimerization: A well-correlated (HF)2 potential energy surface
1984
Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function
2007
Role of Frontier Orbitals in Chemical Reactions
1982 StandoutScienceNobel
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
1997 StandoutNobel
Design and control of gas diffusion process in a nanoporous soft crystal
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Complete active space (CAS) SCF and externally contracted multireference CI studies of atomic and molecular properties. Static dipole polarizabilities of F, F−, and Ne
1982
Reversible Switching between Highly Porous and Nonporous Phases of an Interpenetrated Diamondoid Coordination Network That Exhibits Gate‐Opening at Methane Storage Pressures
2018 StandoutNobel
Theoretical potential energy function and rovibronic spectrum of CO+2(X 2Πg)
1991
An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods
1981
Femtosecond real-time probing of reactions. XXI. Direct observation of transition-state dynamics and structure in charge-transfer reactions
1996 StandoutNobel
The calculation of higher-order energies in the many-body perturbation theory series
1985
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements
1988 Standout
Relativistic calculations of excited states of molecular iodine
1994
Works of K. Jankowski being referenced
Physical and mathematical content of coupled-cluster equations. III. Model studies of dissociation processes for various reference states
1999
A coupled‐cluster method for quasidegenerate states
1988
Second-order correlation energies of Mg and Ar
1979
Application of symmetry-adapted pair functions in atomic structure calculations. II. Third-order correlation energy of the neon atom
1982
Differential correlation effects for states of the 3dnand 3dn4smconfigurations. I. The copper and zinc atoms and their ions
1985
Approximate coupled-cluster methods employing split cluster amplitudes: Implementation of an almost-linear coupled-cluster formalism
1998
The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F2
1985
Second-order correlation energies forF 1 − Na 1 + Mg 2 + Ar 8 + Z
1980
Application of symmetry-adapted pair functions in atomic structure calculations: A variational-perturbation treatment of the Ne atom
1980
Symmetry-adapted coupled-pair approach to the many-electron correlation problem. II. Application to the Be atom
1981
Towards Complete Solutions to Systems of Nonlinear Equations of Many-Electron Theories
1998
Davidson‐type corrections for quasidegenerate states
1985
On the calculation of Kβ/Kα X-ray intensity ratios
1989
An investigation of the reliability of the Galerkin-Petrov method with a special study of the helium atom ground state
1976
Accurate MR CI studies of the N2 ground state
1987
An investigation of the reliability of the Galerkin-Petrov method
1978
Applicability of coupled‐pair theories to quasidegenerate electronic states: A model study
1980
Pair correlation energies for the 3d shell
1979
Physical and mathematical content of coupled-cluster equations. II. On the origin of irregular solutions and their elimination via symmetry adaptation
1999
Method of moments approach and coupled cluster theory
1991
Applicability of single-reference coupled-cluster methods to excited states. A model study
1994
Physical and mathematical content of coupled-cluster equations. IV. Impact of approximations to the cluster operator on the structure of solutions
1999
A characterization of pairs of subspaces for quantum chemical applications of the Galerkin–Petrov method
1976
The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2
1985
Accurate second order correlation energies of He and Be
1979
Approximate coupled cluster methods based on a split-amplitude strategy
1996
Full solution to the coupled-cluster equations: the H4 model
1998
Quasi-degeneracy and coupled-pair theories
1979
Applicability of the Galerkin—Petrov method in quantum chemistry. The quartic oscillator problem
1973
Physical and mathematical content of coupled–cluster equations: Correspondence between coupled–cluster and configuration–interaction solutions
1999
Application of MP2 Results in Comparative Studies of Semiempirical Ground-State Energies of Large Atoms
2003
Correspondence between physical states and solutions to the coupled-cluster equations
1999
Symmetry-adapted coupled-pair approach to the many-electron correlation problem. III. Approximate coupled-pair approaches for the Be atom
1981