| Density-functional thermochemistry. III. The role of exact exchange | 1993/04/01 | English | 86,657 |
| A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | 2010/04/16 | English | 35,739 |
| Comparison of simple potential functions for simulating liquid water | 1983/07/15 | English | 30,846 |
| Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | 1989/01/15 | English | 26,548 |
| Molecular dynamics with coupling to an external bath | 1984/10/15 | English | 23,039 |
| Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems | 1993/06/15 | English | 22,365 |
| Equation of State Calculations by Fast Computing Machines | 1953/06/01 | English | 22,232 |
| A smooth particle mesh Ewald method | 1995/11/15 | English | 16,431 |
| A climbing image nudged elastic band method for finding saddle points and minimum energy paths | 2000/12/08 | English | 14,555 |
| Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions | 1980/01/01 | English | 14,271 |
| Hybrid functionals based on a screened Coulomb potential | 2003/05/08 | English | 13,749 |
| Toward reliable density functional methods without adjustable parameters: The PBE0 model | 1999/04/01 | English | 13,636 |
| Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals | 1985/01/01 | English | 13,632 |
| A unified formulation of the constant temperature molecular dynamics methods | 1984/07/01 | English | 13,476 |
| A new mixing of Hartree–Fock and local density-functional theories | 1993/01/15 | English | 13,282 |
| Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions | 1992/05/01 | English | 12,989 |
| Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules | 1972/03/01 | English | 12,933 |
| Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg | 1985/01/01 | English | 11,906 |
| Canonical sampling through velocity rescaling | 2007/01/03 | English | 10,800 |
| Kinetics of Phase Change. I General Theory | 1939/12/01 | English | 9,044 |
| Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi | 1985/01/01 | English | 8,956 |
| Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I | 1955/10/01 | English | 8,919 |
| An all-electron numerical method for solving the local density functional for polyatomic molecules | 1990/01/01 | English | 8,713 |
| From molecules to solids with the DMol3 approach | 2000/11/08 | English | 8,657 |
| Raman Spectrum of Graphite | 1970/08/01 | English | 8,623 |
| Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules | 1971/01/15 | English | 8,494 |
| Natural population analysis | 1985/07/15 | English | 8,306 |
| Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon | 1993/01/15 | English | 8,303 |
| Fully optimized contracted Gaussian basis sets for atoms Li to Kr | 1992/08/15 | English | 8,169 |
| Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 | 1980/05/15 | English | 8,159 |