| # | Title | Journal | Year | Citations |
|---|
| 1 | Energy gap law for vibrational relaxation of a molecule in a dense medium | Journal of Chemical Physics | 1975 | 221 |
| 2 | Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): the polarizability and hyperpolarizability of | Journal of Physics B: Atomic, Molecular and Optical Physics | 1997 | 147 |
| 3 | An iterative method for calculating several of the extreme eigensolutions of large real non-symmetric matrices | Journal of Computational Physics | 1982 | 133 |
| 4 | Natural Chiroptical Spectroscopy: Theory and Computations | Advances in Chemical Physics | 2007 | 127 |
| 5 | Correlation effects in the calculation of ordinary and rotatory intensities | Molecular Physics | 1967 | 99 |
| 6 | Molecular Orbital Theories of Inorganic Complexes | Advances in Quantum Chemistry | 1968 | 93 |
| 7 | Structure of Barley Grain Peroxidase Refined at 1.9-Å Resolution | Journal of Biological Chemistry | 1998 | 87 |
| 8 | Studies of the electronic structure of ultrathin Cu films on a TiO2(110) surface | Surface Science | 1989 | 78 |
| 9 | Orbital connections for perturbation-dependent basis sets | Theoretica Chimica Acta | 1995 | 67 |
| 10 | Some properties of hyperspherical harmonics | Journal of Mathematical Physics | 1985 | 57 |
| 11 | Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals | Theoretica Chimica Acta | 1995 | 46 |
| 12 | Calculation, with the inclusion of vibrational corrections, of the dc-electric-field-induced second-harmonic-generation hyperpolarizability of methane | Journal of Chemical Physics | 1997 | 46 |
| 13 | Impurity‐induced 900 °C (2×2) surface reconstruction of SrTiO3(100) | Applied Physics Letters | 1990 | 35 |
| 14 | On the band structure and the absorption spectrum of Cu2O | Physics Letters | 1966 | 33 |
| 15 | Ligand‐Field Treatment of the Jahn—Teller Distortion in VCl4 | Journal of Chemical Physics | 1965 | 31 |
| 16 | On the hypervirial relation in the random phase approximation and the sum rules for ordinary and rotatory intensities in finite bases | Chemical Physics Letters | 1977 | 31 |
| 17 | Dispersion of the Faraday Effect in CoCl4= | Journal of Chemical Physics | 1965 | 29 |
| 18 | Angular integrations inm-dimensional spaces and hyperspherical harmonics | International Journal of Quantum Chemistry | 1982 | 28 |
| 19 | Growth of ultrathin Cu layers onCu2O/Cu(110) and CuO/Cu(110): Sandwich electronic and epitaxial structures | Physical Review B | 1989 | 27 |
| 20 | Direct and substrate-phonon-assisted electronic transitions in Cu/TiO2(110) observed by AREELS | Surface Science | 1990 | 27 |
| 21 | A fully retarded expression for the rotatory strength | Chemical Physics Letters | 1972 | 26 |
| 22 | A note on the V=A/x2+Bx2 potential | Chemical Physics Letters | 1988 | 26 |
| 23 | Molecular-Orbital Calculations on Inelastic Ne-Ne+Collisions | Physical Review A | 1972 | 25 |
| 24 | A new symmetric group program for direct configuration interaction studies of molecules | International Journal of Quantum Chemistry | 1987 | 22 |
| 25 | On the electronic structure of Cu ultra-thin film on α-Al2O3(0001) surfaces | Vacuum | 1990 | 22 |
| 26 | Transferable integrals in a deformation density approach to crystal orbital calculations. IV. Evaluation of angular integrals by a vector‐pairing method | International Journal of Quantum Chemistry | 1980 | 21 |
| 27 | The room‐temperature oxidation of Cu/Si(100) and Cu/Si(111) interfaces studied by Auger electron spectroscopy, electron energy‐loss spectroscopy, and high‐resolution electron energy‐loss spectroscopy | Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films | 1987 | 21 |
| 28 | Iron and steel corrosion in a system of O2, SO2 and alkali chloride. The formation of low melting point salt mixtures | Corrosion Science | 1990 | 21 |
| 29 | Molecular point group adaptation of spin-free configurations | International Journal of Quantum Chemistry | 1982 | 19 |
| 30 | Direct evaluation of spin representation matrices and ordering of permutation-group elements | International Journal of Quantum Chemistry | 1986 | 19 |
| 31 | Ab initio configuration interaction study of the Rydberg states of the hydroxymethyl radical CH2OH | Chemical Physics | 1988 | 19 |
| 32 | Study of locally dense and locally saturated basis sets in localized molecular orbital calculations of nuclear shielding: Ab initio LORG calculations for13C and17O in norbornenone | International Journal of Quantum Chemistry | 1996 | 18 |
| 33 | Group Theoretical Techniques and the Many-Electron Problem | Advances in Quantum Chemistry | 1981 | 17 |
| 34 | Carnosol. Crystal structure, absolute configuration, and spectroscopic properties of a diterpene | Journal of Crystallographic and Spectroscopic Research | 1990 | 17 |
| 35 | On bridging the gap between the INDO and the NDDO schemes | Theoretica Chimica Acta | 1973 | 14 |
| 36 | The ligand field as a pseudo-potential | Theoretica Chimica Acta | 1974 | 14 |
| 37 | Higher-order sum rules for rotatory strengths | Molecular Physics | 1977 | 13 |
| 38 | Ultrathin deposition of copper on room temperature SrTiO3(100) | Thin Solid Films | 1990 | 12 |
| 39 | Transferable integrals in a deformation-density approach to crystal orbital calculations. I | International Journal of Quantum Chemistry | 1979 | 11 |
| 40 | An extended Wolfsberg-Helmholz calculation on CuF6-4 | Molecular Physics | 1966 | 10 |
| 41 | A formulation of the quantum-mechanical many-body problem in terms of hyperspherical coordinates | International Journal of Quantum Chemistry | 1984 | 10 |
| 42 | A model for biological specificity | International Journal of Quantum Chemistry | 1984 | 10 |
| 43 | The quantum mechanical many-body problem in hyperspherical coordinates. Analysis of systems with coulomb interactions in terms of many-dimensional hydrogen-like wave functions | International Journal of Quantum Chemistry | 1986 | 10 |
| 44 | The tunnel effect and scattering by a negative Kratzer potential | Chemical Physics Letters | 1990 | 10 |
| 45 | A calculation of the rotatory strengths of the electron-transfer transitions of the Tris-(1,10-phenanthroline)iron(II) ion | Theoretica Chimica Acta | 1973 | 9 |
| 46 | On the hamiltonians for magneto-optical intensities | Molecular Physics | 1974 | 9 |
| 47 | The electronic structure of the nitridoosmate(VIII) ion, OsO3N- | Molecular Physics | 1974 | 9 |
| 48 | Application of hyperspherical coordinates to the correlation problem | International Journal of Quantum Chemistry | 1984 | 9 |
| 49 | A configuration interaction (CI) procedure for the evaluation of two‐photon electronic transition probabilities. Program implementation with application to the A1g→B2u transition of benzene | Journal of Chemical Physics | 1986 | 9 |
| 50 | Correlation in iterated solutions of the momentum-space schrödinger equation | Chemical Physics Letters | 1987 | 8 |
