| Brownian motion in a field of force and the diffusion model of chemical reactions | Physica | 1940 | 6.8K |
| An improved algorithm for reaction path following | Journal of Chemical Physics | 1989 | 5.2K |
| Reaction path following in mass-weighted internal coordinates | The Journal of Physical Chemistry | 1990 | 5K |
| The path of chemical reactions - the IRC approach | Accounts of Chemical Research | 1981 | 4.4K |
| Escaping free-energy minima | Proceedings of the National Academy of Sciences of the United States of America | 2002 | 3.7K |
| Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme | Journal of Molecular Biology | 1976 | 3.5K |
| Current concepts in mild cognitive impairment | Archives of Neurology | 2001 | 3.5K |
| ReaxFF: A Reactive Force Field for Hydrocarbons | Journal of Physical Chemistry A | 2001 | 3.4K |
| Optimization of equilibrium geometries and transition structures | Journal of Computational Chemistry | 1982 | 3.1K |
| A Correlation of Reaction Rates | Journal of the American Chemical Society | 1955 | 2.9K |
| Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions | Journal of Chemical Theory and Computation | 2006 | 2.9K |
| Electron transfer reactions in chemistry. Theory and experiment | Reviews of Modern Physics | 1993 | 2.7K |
| Asymmetric Transition Metal-Catalyzed Allylic Alkylations | Chemical Reviews | 1996 | 2.6K |
| AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules | Computer Physics Communications | 1995 | 2.5K |
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| Using redundant internal coordinates to optimize equilibrium geometries and transition states | Journal of Computational Chemistry | 1996 | 2.4K |
| Stereospecific Olefin Polymerization with Chiral Metallocene Catalysts | Angewandte Chemie International Edition in English | 1995 | 2.3K |
| In the golden age of organocatalysis | Angewandte Chemie - International Edition | 2004 | 2.3K |
| MOPAC: a semiempirical molecular orbital program | Journal of Computer-Aided Molecular Design | 1990 | 2.3K |
| A complete basis set model chemistry. VI. Use of density functional geometries and frequencies | Journal of Chemical Physics | 1999 | 2.2K |
| Small-molecule H-bond donors in asymmetric catalysis | Chemical Reviews | 2007 | 2.1K |
| Approximate density functional theory as a practical tool in molecular energetics and dynamics | Chemical Reviews | 1991 | 2.1K |
| Dynamic strength of molecular adhesion bonds | Biophysical Journal | 1997 | 2.1K |
| The cucurbit[n]uril family | Angewandte Chemie - International Edition | 2005 | 2K |
