| Molecular multipole moments | 1966/01/01 | English | 706 |
| Viscoelastic surfactant solutions: model systems for rheological research | 1991/12/10 | English | 690 |
| Equation of state for the Lennard-Jones fluid | 1979/05/01 | English | 683 |
| Distributed multipole analysis | 1985/12/10 | English | 670 |
| A rescaled MSA structure factor for dilute charged colloidal dispersions | 1982/06/20 | English | 661 |
| Mean spherical model for asymmetric electrolytes | 1975/11/01 | English | 659 |
| Temperature and size dependence for Monte Carlo simulations of TIP4P water | 1985/12/20 | English | 629 |
| Using collective variables to drive molecular dynamics simulations | 2013/12/01 | English | 627 |
| Self-consistent field theory of the electron spin distribution in π-electron radicals | 1960/05/01 | English | 614 |
| On the Curie points and high temperature susceptibilities of Heisenberg model ferromagnetics | 1958/07/01 | English | 601 |
| Monte Carlo study of the isotropic and nematic phases of infinitely thin hard platelets | 1984/08/20 | English | 581 |
| Monte Carlo studies of the dielectric properties of water-like models | 1973/09/01 | English | 579 |
| PNO-CI and PNO-CEPA studies of electron correlation effects | 1976/03/01 | English | 574 |
| Dipole moment fluctuation formulas in computer simulations of polar systems | 1983/11/01 | English | 541 |
| Phase equilibria of fluid interfaces and confined fluids | 1987/02/20 | English | 533 |
| Hydrogen bonds in water | 1983/12/10 | English | 531 |
| Phase equilibria of associating fluids | 1988/09/01 | English | 526 |
| Liquid argon: Monte carlo and molecular dynamics calculations | 1971/01/01 | English | 518 |
| Conical intersections and double excitations in time-dependent density functional theory | 2006/03/10 | English | 512 |
| Third-order multireference perturbation theory The CASPT3 method | 1996/10/01 | English | 505 |
| Ab initiopseudopotentials for Hg through Rn | 1991/12/20 | English | 501 |
| Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? | 1999/10/01 | English | 472 |
| Molecular orbital theory of nuclear spin coupling constants | 1964/01/01 | English | 468 |
| Spectroscopic nuclear quadrupole moments | 2001/10/10 | English | 465 |
| A variational solution of the time-dependent Schrodinger equation | 1964/01/01 | English | 456 |
| Direct calculation of ionization energies | 1973/10/01 | English | 453 |
| A new order parameter for tetrahedral configurations | 1998/02/01 | English | 447 |
| The GAMESS-UK electronic structure package: algorithms, developments and applications | 2005/03/20 | English | 433 |
| A new determination of the ground state interatomic potential for He2 | 1987/08/20 | English | 431 |
| X-ray photoelectron spectroscopy of copper compounds | 1972/10/01 | English | 427 |