| Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model | 1998/02/20 | English | 7,799 |
| ReaxFF: A Reactive Force Field for Hydrocarbons | 2001/09/22 | English | 4,095 |
| Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K | 2001/10/06 | English | 2,280 |
| Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms | 1997/07/01 | English | 2,245 |
| An Evaluation of Harmonic Vibrational Frequency Scale Factors | 2007/10/19 | English | 2,177 |
| Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets | 2011/05/06 | English | 1,801 |
| ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation | 2008/01/16 | English | 1,799 |
| Review on Modified TiO2Photocatalysis under UV/Visible Light: Selected Results and Related Mechanisms on Interfacial Charge Carrier Transfer Dynamics | 2011/10/31 | English | 1,577 |
| Refinement and Parametrization of COSMO-RS | 1998/06/01 | English | 1,503 |
| DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method | 2007/06/14 | English | 1,454 |
| Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions | 2004/07/28 | English | 1,418 |
| Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions | 2005/06/01 | English | 1,368 |
| Adiabatic Connection for Kinetics | 2000/05/09 | English | 1,362 |
| A Bond Path: A Universal Indicator of Bonded Interactions | 1998/08/22 | English | 1,351 |
| Consistent van der Waals Radii for the Whole Main Group | 2009/04/21 | English | 1,300 |
| New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p) | 2005/03/01 | English | 1,296 |
| Femtochemistry: Atomic-Scale Dynamics of the Chemical Bond | 2000/05/31 | English | 1,263 |
| When Gold Is Not Noble: Nanoscale Gold Catalysts | 1999/11/09 | English | 1,249 |
| The GROMOS Biomolecular Simulation Program Package | 1999/04/24 | English | 1,120 |
| Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States | 2006/11/17 | English | 1,085 |
| Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies | 2003/04/26 | English | 1,070 |
| Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set | 2003/12/23 | English | 1,035 |
| Characterization of a Dihydrogen Bond on the Basis of the Electron Density | 1998/02/04 | English | 976 |
| The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data | 1998/09/11 | English | 961 |
| New Dual Descriptor for Chemical Reactivity | 2004/12/13 | English | 918 |
| New Relativistic ANO Basis Sets for Transition Metal Atoms | 2005/07/01 | English | 876 |
| Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections | 2010/10/05 | English | 867 |
| Efficient Exact Stochastic Simulation of Chemical Systems with Many Species and Many Channels | 2000/02/15 | English | 866 |
| The Lewis Model and Beyond | 1998/12/28 | English | 866 |
| General Performance of Density Functionals | 2007/08/25 | English | 829 |