Citation Impact
Citing Papers
Soft corrugated channel with synergistic exclusive discrimination gating for CO2 recognition in gas mixture
2023 StandoutNobel
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
GROMACS: Fast, flexible, and free
2005 Standout
Accompanying coordinate expansion formulas derived with the solid harmonic gradient
2001
The implementation of ab initio quantum chemistry calculations on transputers
1991
Spectroscopy of the transition state (theory). II. Absorption by H‡3 in H+H2→H‡3→H2+H
1984 StandoutNobel
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
1992 Standout
Analytical gradients for the coupled-cluster method
1984
Molecular symmetry and closed‐shell SCF calculations. I
1977
The efficient transformation of (0|0) to ( | ) two-electron repulsion integrals
1993 StandoutNobel
The observation of CH3O in the collision free multiphoton dissociation of CH3NO2
1986 StandoutNobel
Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinates
1981
Modeling the potential of a charge distribution
1992 StandoutNobel
The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions
2001
On the Mechanism of Hydrolysis of Phosphate Monoesters Dianions in Solutions and Proteins
2006 StandoutNobel
The general atomic and molecular electronic structure system hondo: Version 7.0
1989
The continuous fast multipole method
1994
Supramolecular Chemistry: Receptors, Catalysts, and Carriers
1985 StandoutScienceNobel
Linear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrix
1999
A b i n i t i o analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: Applications to polyenes C4H6 to C22H24
1988
Molecular Recognition in Anion Coordination Chemistry. Structure, Binding Constants and Receptor‐Substrate Complementarity of a Series of Anion Cryptates of a Macrobicyclic Receptor Molecule
1984
Theory of the Rydberg spectrum of triatomic hydrogen
1979
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
Projector augmented-wave method
1994 Standout
One- and two-electron integrals over cartesian gaussian functions
1978
PRACTICAL PERFORMANCE ASSESSMENT OF ACCOMPANYING COORDINATE EXPANSION RECURRENCE RELATION ALGORITHM FOR COMPUTATION OF ELECTRON REPULSION INTEGRALS
2005 StandoutNobel
The interaction of γ-aminobutiric acid with hydrated Ca2+ and Mg2+. A pseudopotential ab initio study
1983
Two-electron integrals and integral derivatives revisited
1991
Challenges for Density Functional Theory
2011 Standout
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
General atomic and molecular electronic structure system
1993 Standout
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
2008 StandoutNobel
Carrier-Based Ion-Selective Electrodes and Bulk Optodes. 1. General Characteristics
1997 Standout
Hartree–Fock energy derivatives with respect to basis set exponents. Integral derivatives using Rys polynomials
1987
Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP)
1987
The prism algorithm for two‐electron integrals
1991 StandoutNobel
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
2016
The structure of the chromophore within DsRed, a red fluorescent protein from coral
2000 StandoutNobel
Integral evaluation algorithms and their implementation
1983
The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two-electron integral evaluation
1991
Large Conductance Variations in a Mechanosensitive Single-Molecule Junction
2018 StandoutNobel
An efficient algorithm for electron repulsion integrals over contracted Gaussian-type functions
1993
Efficient recursive computation of molecular integrals over Cartesian Gaussian functions
1986
Derivative studies in configuration–interaction theory
1980 StandoutNobel
Rigorous formula for the fast calculation of the electron repulsion integral over the solid harmonic Gaussian-type orbitals
1998
New variations in two-electron integral evaluation in the context of direct SCF procedures
1991
Solvent effects on molecular spectra. II. Simulations of hydrated clusters and dilute solutions of pyrimidine in its lowest (n,π*) singlet excited state
1993
New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula
2004 StandoutNobel
Atomic charges derived from semiempirical methods
1990 Standout
Recent advances in multireference second order perturbation CI: The CIPSI method revisited
1987
A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations
1988 StandoutNobel
Rigorous and rapid calculation of the electron repulsion integral over the uncontracted solid harmonic Gaussian-type orbitals
1999
Testing the arbitrariness and limits of a pseudopotential technique through calculations on the series of diatoms HF, AlH, HCl, AlF, AlCl, F2, Cl2
1980
Hydrogen transfer in double minimum potential: Kinetic properties derived from quantum dynamics
1987 StandoutNobel
Long-range–short-range separation of the electron-electron interaction in density-functional theory
2004
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Influence of Conformation on Conductance of Biphenyl-Dithiol Single-Molecule Contacts
2009 StandoutNobel
Artificial Organic Host Molecules for Anions
1997 Standout
Computing molecular electrostatic potentials with the PRISM algorithm
1993 StandoutNobel
Analytic second derivatives in restricted Hartree–Fock theory. A method for high-spin open-shell molecular wave functions
1982
Femtosecond vibrational transition-state dynamics in a chemical reaction
1992 StandoutNobel
Gradient theory applied to the Brueckner doubles method
1991 StandoutNobel
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
1993
A J matrix engine for density functional theory calculations
1996
Reaction surface description of intramolecular hydrogen atom transfer in malonaldehyde
1986
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
New algorithm for the rapid evaluation of electron repulsion integrals: elementary basis algorithm
2004 StandoutNobel
Fitting electron densities of molecules
1984
Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates
1978
Saturation of Cubic Optical Nonlinearity in Long-Chain Polyene Oligomers
1994 StandoutScienceNobel
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
2016
ACE algorithm for the rapid evaluation of the electron-repulsion integral over Gaussian-type orbitals
1996
M�ller-Plesset (MP2) perturbation theory for large molecules
1993
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
1985 Standout
Electronic structure calculations on workstation computers: The program system turbomole
1989 Standout
A progress report on the status of the COLUMBUSMRCI program system
1988 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
An improved criterion for evaluating the efficiency of two-electron integral algorithms
1993
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Second and third derivatives of variational energy expressions: Application to multiconfigurational self-consistent field wave functions
1983
Computational chemistry on the FPS-X64 scientific computers
1987
Gradient techniques for open-shell restricted Hartree–Fock and multiconfiguration self-consistent-field methods
1979
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Fast geometry optimizationin self‐cosistent reaction field computations on solvated molecules
1992
The GAMESS-UK electronic structure package: algorithms, developments and applications
2005
Theoretical investigation of Li and Be atom complexes with H2O
1985 StandoutNobel
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
On the efficient evaluation of analytic energy gradients
1985
Solvent Effects on Molecular and Ionic Spectra. VIII. The 1(n,π*) Excited States of Pyridazine in Water
1996
Rigorous bounds to molecular electron repulsion and electrostatic potential integrals
1989
An efficient algorithm for calculating a b i n i t i o energy gradients using s, p Cartesian Gaussians
1982
The Nature of the Long Bond in 3,8-Dichloro-1,1,2,2-tetraphenylcyclobuta[b]naphthene
1998 StandoutNobel
First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials
1984 StandoutNobel
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
1992 Standout
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
Ab initio analytical molecular gradients and Hessians
1983
Energetics of the protonation of CO: Implications for the observation of HOC+ in dense interstellar clouds
1984
Hybrid functionals based on a screened Coulomb potential
2003 Standout
Improvements on the direct SCF method
1989
Works of J. Rys being referenced
Evaluation of molecular integrals over Gaussian basis functions
1976
Electron density distribution of the azide ion. Quantitative comparison of theoretical calculations with experimental measurements
1977
Computation of electron repulsion integrals using the rys quadrature method
1983
Quantitative comparison of theoretical calculations with the experimentally determined electron density distribution of formamide
1978
Fitting atomic scattering factors to molecular charge distributions
1976