Title	Publication Date	Language	Citations
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects	1981/02/01	English	7,285
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach	1980/05/01	English	3,020
Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes	1982/03/01	English	2,104
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange	2009/02/01	English	1,941
The temperature dependence of positron lifetimes in solid pivalic acid	1981/12/01	English	1,548
Electrolysis of water on (oxidized) metal surfaces	2005/12/01	English	1,310
Molecular polarizabilities calculated with a modified dipole interaction	1981/08/01	English	1,056
Ligand spin polarization and antiferromagnetic coupling in transition metal dimers	1986/11/01	English	851
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data	2005/04/01	English	813
N-doped TiO2: Theory and experiment	2007/10/01	English	794
Outer-sphere electron transfer in polar solvents	1980/07/01	English	791
A semiclasical justification for the use of non-spreading wavepackets in dynamics calculations	1984/11/01	English	652
Empirical potential Monte Carlo simulation of fluid structure	1996/01/01	English	599
Wavepacket dancing: Achieving chemical selectivity by shaping light pulses	1989/12/01	English	565
Proton-transfer reaction dynamics	1996/07/01	English	496
A new determination of the structure of water at 25°C	1986/08/01	English	493
DVM-Xα calculations on the ionization potentials of MXk+1− complex anions and the electron affinities of MXk+1 “superhalogens”	1981/04/01	English	471
Mathematical functions for the analysis of luminescence decays with underlying distributions 1. Kohlrausch decay function (stretched exponential)	2005/08/01	English	460
A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules	1988/07/01	English	443
Role of density fluctuations in bimolecular reaction kinetics	1978/02/01	English	440
Intermolecular forces in simple systems	1977/01/01	English	438
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model	1982/09/01	English	429
Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules	1973/09/01	English	378
Integral cross sections for ion—molecule reactions. I. The guided beam technique	1974/06/01	English	371
Convergence of an improved CIPSI algorithm	1983/02/01	English	370
Estimating the time-zero spectrum in time-resolved emmsion measurements of solvation dynamics	1994/06/01	English	354
The J- and H-bands of organic dye aggregates	2006/05/01	English	348
A quadratically convergent Hartree—Fock (QC-SCF) method. Application to closed shell systems	1981/10/01	English	344
Intermolecular potential functions and the properties of water	1982/01/01	English	336
Charge transfer transitions in solid tetracene and pentacene studied by electroabsorption	1981/10/01	English	328