| The Activated Complex in Chemical Reactions | 1935/02/01 | English | 3,911 |
| An Extended Hückel Theory. I. Hydrocarbons | 1963/09/15 | English | 3,803 |
| Electron–electron and electron-hole interactions in small semiconductor crystallites: The size dependence of the lowest excited electronic state | 1984/05/01 | English | 3,772 |
| Investigation of exchange processes by two-dimensional NMR spectroscopy | 1979/12/01 | English | 3,749 |
| Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional | 1999/03/15 | English | 3,674 |
| Relativistic regular two-component Hamiltonians | 1993/09/15 | English | 3,562 |
| Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals | 1969/09/15 | English | 3,480 |
| Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation | 1997/09/15 | English | 3,436 |
| Constant pressure molecular dynamics simulation: The Langevin piston method | 1995/09/15 | English | 3,374 |
| An efficient internally contracted multiconfiguration–reference configuration interaction method | 1988/11/01 | English | 3,340 |
| A reactive potential for hydrocarbons with intermolecular interactions | 2000/04/08 | English | 3,273 |
| Second-order perturbation theory with a complete active space self-consistent field reference function | 1992/01/15 | English | 3,163 |
| The Viscosity of Concentrated Suspensions and Solutions | 1952/04/01 | English | 3,142 |
| Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms | 1970/02/01 | English | 3,092 |
| A Theory of the Linear Viscoelastic Properties of Dilute Solutions of Coiling Polymers | 1953/07/01 | English | 3,085 |
| Reptation of a Polymer Chain in the Presence of Fixed Obstacles | 1971/07/15 | English | 3,045 |
| Gaussian-2 theory for molecular energies of first- and second-row compounds | 1991/06/01 | English | 3,015 |
| Molecular Transport in Liquids and Glasses | 1959/11/01 | English | 3,013 |
| Dynamics of entangled linear polymer melts: A molecular-dynamics simulation | 1990/04/15 | English | 2,979 |
| Molecular dynamics with electronic transitions | 1990/07/15 | English | 2,948 |
| Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models | 1998/01/08 | English | 2,915 |
| Energy-adjusted a
b i
n
i
t
i
o pseudopotentials for the first row transition elements | 1987/01/15 | English | 2,889 |
| A general purpose model for the condensed phases of water: TIP4P/2005 | 2005/12/15 | English | 2,816 |
| Systematic optimization of long-range corrected hybrid density functionals | 2008/02/27 | English | 2,816 |
| Thermodynamics of High Polymer Solutions | 1942/01/01 | English | 2,811 |
| A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters | 1982/01/01 | English | 2,807 |
| Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases | 2007/09/18 | English | 2,763 |
| A second order multiconfiguration SCF procedure with optimum convergence | 1985/06/01 | English | 2,758 |
| Statistical Mechanics of Cross-Linked Polymer Networks II. Swelling | 1943/11/01 | English | 2,750 |
| Natural bond orbital analysis of near-Hartree–Fock water dimer | 1983/03/15 | English | 2,702 |