Title	Publication Date	Language	Citations
Theory of the time development of the stokes shift in polar media	1984/01/01	English	323
The 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 vacuum	1991/12/01	English	315
A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism	1979/06/01	English	314
Radiative and nonradiative electron transfer in contact radical-ion pairs	1993/10/01	English	297
A quantum chemical approach to dielectric solvent effects in molecular liquids	1976/12/01	English	282
On the HSAB based estimate of charge transfer between adsorbates and metal surfaces	2012/01/01	English	273
Perspective on the structure of liquid water	2011/11/01	English	267
Effective pair potentials and the properties of water	1989/03/01	English	267
Quantum treatment of rotationally inelastic collisions involving molecules in II electronic states: New derivation of the coupling potential	1985/01/01	English	257
Cluster expansion of the wavefunction, valence and rydberg excitations, ionizations, and inner-valence ionizations of CO2 and N2O studied by the sac and sac CI theories	1983/03/01	English	256
Ground- and excited-state properties of Li2 and Li2+ from ab initio calculations with effective core polarization potentials	1985/01/01	English	255
Influence of the molecular environment in solution measurements of the Second-order optical susceptibility for urea and derivatives	1982/12/01	English	252
A comparative study of CO2, CH4 and N2 adsorption in ZIF-8, Zeolite-13X and BPL activated carbon	2013/02/01	English	246
The solid–solid interface: Explaining the high and unique photocatalytic reactivity of TiO2-based nanocomposite materials	2007/10/01	English	246
Rotational brownian motion and fluorescence intensify fluctuations	1974/06/01	English	242
The infrared spectra of amorphous solid water and ice Ic between 10 and 140 K	1981/04/01	English	235
A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction	1982/04/01	English	221
Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent	1989/01/01	English	216
Photon-induced molecular charge separation studied by nanosecond time-resolved microwave conductivity	1982/12/01	English	208
Direct observation of rotational diffusion by picosecond spectroscopy	1976/10/01	English	206
Theory of attosecond delays in laser-assisted photoionization	2013/03/01	English	204
Implementation of surface hopping molecular dynamics using semiempirical methods	2008/06/01	English	203
A unified theory of radiative and radiationless molecular energy transfer	1989/08/01	English	203
Re-evaluation of the century-old Langmuir isotherm for modeling adsorption phenomena in solution	2018/09/01	English	202
VV and VT rate coefficients in N2 by a quantum-classical model	1979/11/01	English	202
The effect of the lattice expansion on high spin ⇌ low spin transitions	1982/06/01	English	200
Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm	2006/10/01	English	200
Two-photon ionization and dissociation of liquid water by powerful laser UV radiation	1983/05/01	English	198
Hydroxyl groups on oxide surfaces: NiO(100), NiO(111) and Cr2O3(111)	1993/11/01	English	197
Excited state properties and deactivation pathways of 7-aminocoumarins	1994/11/01	English	193