| The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors | 1970/10/01 | English | 19,035 |
| A molecular dynamics method for simulations in the canonical ensemble | 1984/06/10 | English | 7,437 |
| Self-consistent perturbation theory of diamagnetism | 1974/04/01 | English | 3,743 |
| Ab initio energy-adjusted pseudopotentials for elements of groups 13–17 | 1993/12/20 | English | 2,537 |
| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package | 2014/09/03 | English | 2,410 |
| Constant pressure molecular dynamics for molecular systems | 1983/12/10 | English | 2,375 |
| The energy gap law for radiationless transitions in large molecules | 1970/02/01 | English | 2,095 |
| Accuracy of AHnequilibrium geometries by single determinant molecular orbital theory | 1974/01/01 | English | 1,966 |
| Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules | 1969/01/01 | English | 1,961 |
| Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble | 1987/07/01 | English | 1,661 |
| Left-right correlation energy | 2001/03/10 | English | 1,420 |
| Explicit reversible integrators for extended systems dynamics | 1996/04/10 | English | 1,362 |
| Algorithms for macromolecular dynamics and constraint dynamics | 1977/11/01 | English | 1,341 |
| Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals | 2017/06/21 | English | 1,299 |
| Elucidation of cross relaxation in liquids by two-dimensional N.M.R. spectroscopy | 1980/09/01 | English | 1,152 |
| The Lennard-Jones equation of state revisited | 1993/02/20 | English | 1,147 |
| Perturbation theory of the non-linear optical polarization of an isolated system | 1971/01/01 | English | 1,106 |
| Phase equilibria of associating fluids | 1988/12/10 | English | 1,018 |
| Phase equilibria by simulation in the Gibbs ensemble | 1988/03/01 | English | 964 |
| An analytic structure factor for macroion solutions | 1981/01/01 | English | 930 |
| Hoover NPT dynamics for systems varying in shape and size | 1993/02/20 | English | 928 |
| Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques | 1978/03/01 | English | 914 |
| A hybrid Gaussian and plane wave density functional scheme | 1997/10/20 | English | 905 |
| Simplification of the molecular vibration-rotation hamiltonian | 1968/01/01 | English | 903 |
| Configurational bias Monte Carlo: a new sampling scheme for flexible chains | 1992/01/01 | English | 873 |
| The symmetry groups of non-rigid molecules | 1963/06/01 | English | 843 |
| Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions | 2000/11/10 | English | 831 |
| Anharmonic force constant calculations | 1972/12/01 | English | 828 |
| An analysis of the accuracy of Langevin and molecular dynamics algorithms | 1988/12/20 | English | 782 |
| Hypersensitive pseudoquadrupole transitions in lanthanides | 1964/01/01 | English | 759 |