| Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields | 1994/11/01 | English | 18,095 |
| van der Waals Volumes and Radii | 1964/03/01 | English | 16,104 |
| The missing term in effective pair potentials | 1987/11/01 | English | 10,380 |
| Exact stochastic simulation of coupled chemical reactions | 1977/12/01 | English | 5,975 |
| Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors | 1996/01/01 | English | 5,974 |
| A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model | 1993/10/01 | English | 5,928 |
| Reaction path following in mass-weighted internal coordinates | 1990/07/01 | English | 5,317 |
| DREIDING: a generic force field for molecular simulations | 1990/12/01 | English | 4,856 |
| Measurement of photoluminescence quantum yields. Review | 1971/04/01 | English | 4,253 |
| Adsorption and surface-enhanced Raman of dyes on silver and gold sols | 1982/08/01 | English | 3,844 |
| Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena | 1995/02/01 | English | 3,119 |
| The Role of Metal Ion Dopants in Quantum-Sized TiO2: Correlation between Photoreactivity and Charge Carrier Recombination Dynamics | 1994/12/01 | English | 3,096 |
| Formulation of the reaction coordinate | 1970/11/01 | English | 2,928 |
| Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations | 1993/08/01 | English | 2,868 |
| Perspectives on the Physical Chemistry of Semiconductor Nanocrystals | 1996/01/01 | English | 2,832 |
| Second-order perturbation theory with a CASSCF reference function | 1990/07/01 | English | 2,692 |
| Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density | 1995/06/01 | English | 2,635 |
| Thermodynamics of electrolytes. I. Theoretical basis and general equations | 1973/01/01 | English | 2,610 |
| Charge equilibration for molecular dynamics simulations | 1991/04/01 | English | 2,576 |
| Electronic wave functions in semiconductor clusters: experiment and theory | 1986/06/01 | English | 2,531 |
| Molecular dynamics study of melting and freezing of small Lennard-Jones clusters | 1987/09/10 | English | 2,485 |
| Phenomenological Theory of Ion Solvation. Effective Radii of Hydrated Ions | 1959/09/01 | English | 2,389 |
| Density Functional Theory of Electronic Structure | 1996/01/01 | English | 2,331 |
| Synthesis and Characterization of Strongly Luminescing ZnS-Capped CdSe Nanocrystals | 1996/01/01 | English | 2,168 |
| Toward a systematic molecular orbital theory for excited states | 1992/01/01 | English | 2,118 |
| A Useful Adsorption Isotherm | 1959/06/01 | English | 1,892 |
| General methods for geometry and wave function optimization | 1992/11/01 | English | 1,886 |
| Subpicosecond Measurements of Polar Solvation Dynamics: Coumarin 153 Revisited | 1995/11/01 | English | 1,826 |
| Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models | 1994/02/01 | English | 1,741 |
| USE OF GLASS ELECTRODES TO MEASURE ACIDITIES IN DEUTERIUM OXIDE1,2 | 1960/01/01 | English | 1,741 |