| Reversible multiple time scale molecular dynamics | 1992/08/01 | English | 2,696 |
| Relativistic total energy using regular approximations | 1994/12/01 | English | 2,676 |
| Electronic Energy Levels in the Trivalent Lanthanide Aquo Ions. I. Pr3+, Nd3+, Pm3+, Sm3+, Dy3+, Ho3+, Er3+, and Tm3+ | 1968/11/15 | English | 2,646 |
| On the Isotopic Chemistry of Carbonates and a Paleotemperature Scale | 1950/06/01 | English | 2,636 |
| Semiempirical hybrid density functional with perturbative second-order correlation | 2006/01/18 | English | 2,611 |
| Statistical Mechanics of Fluid Mixtures | 1935/05/01 | English | 2,578 |
| Relativistic Calculation of Anomalous Scattering Factors for X Rays | 1970/09/01 | English | 2,514 |
| Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon | 1995/09/15 | English | 2,499 |
| On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals | 1950/03/01 | English | 2,488 |
| On the Structure of a Catalyst Surface | 1948/05/01 | English | 2,480 |
| Gaussian-3 (G3) theory for molecules containing first and second-row atoms | 1998/11/08 | English | 2,475 |
| Electronegativity: The density functional viewpoint | 1978/04/15 | English | 2,471 |
| A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions | 1933/08/01 | English | 2,453 |
| Density-functional thermochemistry. I. The effect of the exchange-only gradient correction | 1992/02/01 | English | 2,449 |
| Limiting Laws and Counterion Condensation in Polyelectrolyte Solutions I. Colligative Properties | 1969/08/01 | English | 2,436 |
| A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms | 1991/05/01 | English | 2,408 |
| Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries | 1997/03/22 | English | 2,379 |
| Coherent X-Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule | 1965/05/01 | English | 2,378 |
| A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements | 1988/08/15 | English | 2,361 |
| On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods | 1966/12/01 | English | 2,354 |
| A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives | 1999/10/15 | English | 2,344 |
| Viscosity, Plasticity, and Diffusion as Examples of Absolute Reaction Rates | 1936/04/01 | English | 2,332 |
| Contact Electron-Spin Coupling of Nuclear Magnetic Moments | 1959/01/01 | English | 2,331 |
| A complete basis set model chemistry. VI. Use of density functional geometries and frequencies | 1999/02/08 | English | 2,324 |
| Some Topics in the Theory of Fluids | 1963/12/01 | English | 2,309 |
| Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing | 1996/01/15 | English | 2,284 |
| Two-dimensional spectroscopy. Application to nuclear magnetic resonance | 1976/03/01 | English | 2,269 |
| Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties | 1994/02/15 | English | 2,258 |
| Analysis of Macromolecular Polydispersity in Intensity Correlation Spectroscopy: The Method of Cumulants | 1972/12/01 | English | 2,258 |
| Efficient molecular numerical integration schemes | 1995/01/01 | English | 2,225 |