Title	Publication Date	Language	Citations
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)	2004/07/01	English	11,106
Electronic structure calculations on workstation computers: The program system turbomole	1989/10/01	English	7,506
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr	1989/05/01	English	6,225
Raman spectra of pyridine adsorbed at a silver electrode	1974/05/01	English	5,041
Molecular rectifiers	1974/11/01	English	2,994
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model	1996/06/01	English	2,973
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations	1988/04/01	English	2,551
An efficient second-order MC SCF method for long configuration expansions	1985/04/01	English	2,471
MP2 energy evaluation by direct methods	1988/12/01	English	2,434
A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu	1993/06/01	English	1,913
Convergence acceleration of iterative sequences. the case of scf iteration	1980/07/01	English	1,887
Natural abundance nitrogen-15 NMR by enhanced heteronuclear spectroscopy	1980/01/01	English	1,867
Charge, bond order and valence in the AB initio SCF theory	1983/05/01	English	1,775
The synchronous-transit method for determining reaction pathways and locating molecular transition states	1977/07/01	English	1,617
The isomers of silacyclopropane	1980/11/01	English	1,606
Theoretical studies of icosahedral C60 and some related species	1986/08/01	English	1,503
Integral approximations for LCAO-SCF calculations	1993/10/01	English	1,386
Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons	1972/12/01	English	1,217
Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid	1974/10/01	English	1,017
Vibrational frequency prediction using density functional theory	1996/07/01	English	1,006
Quadrupolar echo deuteron magnetic resonance spectroscopy in ordered hydrocarbon chains	1976/09/01	English	992
The effect of d-functions on molecular orbital energies for hydrocarbons	1972/10/01	English	972
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories	1994/09/01	English	947
A mean-field spin-orbit method applicable to correlated wavefunctions	1996/03/01	English	933
Light-induced excited spin state trapping in a transition-metal complex: The hexa-1-propyltetrazole-iron (II) tetrafluoroborate spin-crossover system	1984/03/01	English	907
Single-wall nanotubes produced by metal-catalyzed disproportionation of carbon monoxide	1996/09/01	English	872
Can (semi)local density functional theory account for the London dispersion forces?	1994/10/01	English	864
A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds	1982/07/01	English	861
Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations	1994/06/01	English	830
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)	2004/09/01	English	828