| # | Title | Journal | Year | Citations |
|---|
| 1 | Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields | The Journal of Physical Chemistry | 1994 | 18,849 |
| 2 | van der Waals Volumes and Radii | The Journal of Physical Chemistry | 1964 | 18,361 |
| 3 | The missing term in effective pair potentials | The Journal of Physical Chemistry | 1987 | 11,279 |
| 4 | Exact stochastic simulation of coupled chemical reactions | The Journal of Physical Chemistry | 1977 | 8,570 |
| 5 | Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors | The Journal of Physical Chemistry | 1996 | 6,586 |
| 6 | A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model | The Journal of Physical Chemistry | 1993 | 6,453 |
| 7 | DREIDING: a generic force field for molecular simulations | The Journal of Physical Chemistry | 1990 | 5,555 |
| 8 | Reaction path following in mass-weighted internal coordinates | The Journal of Physical Chemistry | 1990 | 5,548 |
| 9 | Measurement of photoluminescence quantum yields. Review | The Journal of Physical Chemistry | 1971 | 4,652 |
| 10 | Adsorption and surface-enhanced Raman of dyes on silver and gold sols | The Journal of Physical Chemistry | 1982 | 4,429 |
| 11 | The Role of Metal Ion Dopants in Quantum-Sized TiO2: Correlation between Photoreactivity and Charge Carrier Recombination Dynamics | The Journal of Physical Chemistry | 1994 | 3,486 |
| 12 | Perspectives on the Physical Chemistry of Semiconductor Nanocrystals | The Journal of Physical Chemistry | 1996 | 3,402 |
| 13 | Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena | The Journal of Physical Chemistry | 1995 | 3,325 |
| 14 | Thermodynamics of electrolytes. I. Theoretical basis and general equations | The Journal of Physical Chemistry | 1973 | 3,155 |
| 15 | Formulation of the reaction coordinate | The Journal of Physical Chemistry | 1970 | 3,044 |
| 16 | Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations | The Journal of Physical Chemistry | 1993 | 2,932 |
| 17 | Charge equilibration for molecular dynamics simulations | The Journal of Physical Chemistry | 1991 | 2,910 |
| 18 | Electronic wave functions in semiconductor clusters: experiment and theory | The Journal of Physical Chemistry | 1986 | 2,901 |
| 19 | Second-order perturbation theory with a CASSCF reference function | The Journal of Physical Chemistry | 1990 | 2,871 |
| 20 | Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density | The Journal of Physical Chemistry | 1995 | 2,771 |
| 21 | Molecular dynamics study of melting and freezing of small Lennard-Jones clusters | The Journal of Physical Chemistry | 1987 | 2,695 |
| 22 | Synthesis and Characterization of Strongly Luminescing ZnS-Capped CdSe Nanocrystals | The Journal of Physical Chemistry | 1996 | 2,643 |
| 23 | Density Functional Theory of Electronic Structure | The Journal of Physical Chemistry | 1996 | 2,631 |
| 24 | Phenomenological Theory of Ion Solvation. Effective Radii of Hydrated Ions | The Journal of Physical Chemistry | 1959 | 2,595 |
| 25 | Toward a systematic molecular orbital theory for excited states | The Journal of Physical Chemistry | 1992 | 2,277 |
| 26 | USE OF GLASS ELECTRODES TO MEASURE ACIDITIES IN DEUTERIUM OXIDE1,2 | The Journal of Physical Chemistry | 1960 | 2,162 |
| 27 | A Useful Adsorption Isotherm | The Journal of Physical Chemistry | 1959 | 2,094 |
| 28 | General methods for geometry and wave function optimization | The Journal of Physical Chemistry | 1992 | 1,971 |
| 29 | Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models | The Journal of Physical Chemistry | 1994 | 1,971 |
| 30 | Subpicosecond Measurements of Polar Solvation Dynamics: Coumarin 153 Revisited | The Journal of Physical Chemistry | 1995 | 1,954 |
| 31 | Nanometer-sized semiconductor clusters: materials synthesis, quantum size effects, and photophysical properties | The Journal of Physical Chemistry | 1991 | 1,899 |
| 32 | Supercooled Liquids and Glasses | The Journal of Physical Chemistry | 1996 | 1,893 |
| 33 | Molecular Orbital View of Chemisorbed Carbon Monoxide | The Journal of Physical Chemistry | 1964 | 1,867 |
| 34 | ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2+ H2Oxidative Addition | The Journal of Physical Chemistry | 1996 | 1,824 |
| 35 | Electrospray ion source. Another variation on the free-jet theme | The Journal of Physical Chemistry | 1984 | 1,817 |
| 36 | Current Status of Transition-State Theory | The Journal of Physical Chemistry | 1996 | 1,795 |
| 37 | Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields | The Journal of Physical Chemistry | 1995 | 1,789 |
| 38 | QUANTUM EFFICIENCIES OF FLUORESCENCE OF ORGANIC SUBSTANCES: EFFECT OF SOLVENT AND CONCENTRATION OF THE FLUORESCENT SOLUTE1 | The Journal of Physical Chemistry | 1961 | 1,741 |
| 39 | Thermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalent | The Journal of Physical Chemistry | 1973 | 1,700 |
| 40 | The Application of Thermoanalytical Techniques to Reaction Kinetics: The Thermogravimetric Evaluation of the Kinetics of the Decomposition of Calcium Oxalate Monohydrate | The Journal of Physical Chemistry | 1958 | 1,672 |
| 41 | Physicochemical properties of small metal particles in solution: "microelectrode" reactions, chemisorption, composite metal particles, and the atom-to-metal transition | The Journal of Physical Chemistry | 1993 | 1,617 |
| 42 | Time-dependent quantum-mechanical methods for molecular dynamics | The Journal of Physical Chemistry | 1988 | 1,586 |
| 43 | Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids | The Journal of Physical Chemistry | 1975 | 1,563 |
| 44 | Self-diffusion in normal and heavy water in the range 1-45.deg. | The Journal of Physical Chemistry | 1973 | 1,533 |
| 45 | Ion-water interaction potentials derived from free energy perturbation simulations | The Journal of Physical Chemistry | 1990 | 1,527 |
| 46 | Contemporary Issues in Electron Transfer Research | The Journal of Physical Chemistry | 1996 | 1,474 |
| 47 | The Occurrence of Metastable Tetragonal Zirconia as a Crystallite Size Effect | The Journal of Physical Chemistry | 1965 | 1,413 |
| 48 | Surface-enhanced resonance Raman spectroscopy of Rhodamine 6G adsorbed on colloidal silver | The Journal of Physical Chemistry | 1984 | 1,394 |
| 49 | Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii | The Journal of Physical Chemistry | 1996 | 1,372 |
| 50 | Size Effects on the Photophysical Properties of Colloidal Anatase TiO2 Particles: Size Quantization versus Direct Transitions in This Indirect Semiconductor? | The Journal of Physical Chemistry | 1995 | 1,353 |
