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1Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effectsChemical Physics19817,777
2A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approachChemical Physics19803,242
3Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedureChemical Physics19733,106
4Approximate evaluations of the electrostatic free energy and internal energy changes in solution processesChemical Physics19822,222
5Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchangeChemical Physics20092,010
6The temperature dependence of positron lifetimes in solid pivalic acidChemical Physics19811,699
7Electrolysis of water on (oxidized) metal surfacesChemical Physics20051,383
8Molecular polarizabilities calculated with a modified dipole interactionChemical Physics19811,161
9The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPaChemical Physics2000987
10Ligand spin polarization and antiferromagnetic coupling in transition metal dimersChemical Physics1986904
11N-doped TiO2: Theory and experimentChemical Physics2007864
12Outer-sphere electron transfer in polar solventsChemical Physics1980855
13Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock dataChemical Physics2005854
14Electron and lattice dynamics following optical excitation of metalsChemical Physics2000798
15First-principles based matrix Green's function approach to molecular electronic devices: general formalismChemical Physics2002701
16A semiclasical justification for the use of non-spreading wavepackets in dynamics calculationsChemical Physics1984687
17Empirical potential Monte Carlo simulation of fluid structureChemical Physics1996683
18Wavepacket dancing: Achieving chemical selectivity by shaping light pulsesChemical Physics1989645
19A new determination of the structure of water at 25°CChemical Physics1986592
20Lineshapes of molecular aggregates, exchange narrowing and intersite correlationChemical Physics1984581
21Carbon nanotube electronicsChemical Physics2002574
22Proton-transfer reaction dynamicsChemical Physics1996525
23Mathematical functions for the analysis of luminescence decays with underlying distributions 1. Kohlrausch decay function (stretched exponential)Chemical Physics2005504
24Role of density fluctuations in bimolecular reaction kineticsChemical Physics1978499
25Intermolecular forces in simple systemsChemical Physics1977490
26DVM-Xα calculations on the ionization potentials of MXk+1− complex anions and the electron affinities of MXk+1 “superhalogens”Chemical Physics1981487
27Electronic spectra and transitions of the fullerene C60Chemical Physics1992485
28A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top moleculesChemical Physics1988476
29Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS modelChemical Physics1982467
30A model for cw laser induced mode-mismatched dual-beam thermal lens spectrometryChemical Physics1992466
31Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small moleculesChemical Physics1973420
32Specific CI calculation of energy differences: Transition energies and bond energiesChemical Physics1993412
33Integral cross sections for ion—molecule reactions. I. The guided beam techniqueChemical Physics1974410
34Cooperativity and hydrogen bonding network in water clustersChemical Physics2000402
35Estimating the time-zero spectrum in time-resolved emmsion measurements of solvation dynamicsChemical Physics1994397
36Rotational brownian motion and fluorescence intensify fluctuationsChemical Physics1974389
37Theoretical study of multiple high-order harmonic generation by intense ultrashort pulsed laser fields: A new generalized pseudospectral time-dependent methodChemical Physics1997384
38Intermolecular potential functions and the properties of waterChemical Physics1982380
39A quadratically convergent Hartree—Fock (QC-SCF) method. Application to closed shell systemsChemical Physics1981375
40Convergence of an improved CIPSI algorithmChemical Physics1983375
41Charge transfer transitions in solid tetracene and pentacene studied by electroabsorptionChemical Physics1981373
42Theory of the time development of the stokes shift in polar mediaChemical Physics1984370
43The effects of solvent on the conformation and the collective motions of protein: Normal mode analysis and molecular dynamics simulations of melittin in water and in vacuumChemical Physics1991369
44The J- and H-bands of organic dye aggregatesChemical Physics2006367
45A quantum chemical approach to dielectric solvent effects in molecular liquidsChemical Physics1976342
46A theoretical analysis of the sum frequency generation spectrum of the water surfaceChemical Physics2000340
47Noncovalent intermolecular forces in polycrystalline and amorphous saccharides in the far infraredChemical Physics2003329
48A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalismChemical Physics1979328
49Radiative and nonradiative electron transfer in contact radical-ion pairsChemical Physics1993325
50Theory of inelastic lifetimes of low-energy electrons in metalsChemical Physics2000311