Title	Publication Date	Language	Citations
Distributed multipole analysis, or how to describe a molecular charge distribution	1981/10/01	English	823
Calculation of magnetic response properties using a continuous set of gauge transformations	1993/07/01	English	782
The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)	1988/01/01	English	771
The CASSCF state interaction method	1989/02/01	English	757
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer	1994/03/01	English	744
Plasmonic coupling in noble metal nanostructures	2010/03/01	English	723
Highly discriminating distance-based topological index	1982/07/01	English	721
The infrared and ultraviolet absorption spectra of laboratory-produced carbon dust: evidence for the presence of the C60 molecule	1990/07/01	English	712
Novel red phosphors for solid-state lighting: the system NaM(WO4)2−x(MoO4)x:Eu3+ (MGd, Y, Bi)	2004/03/01	English	703
An exact hard-spheres scattering model for the mobilities of polyatomic ions	1996/10/01	English	701
A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals	1988/09/01	English	690
Ab initio total atomization energies of small molecules — towards the basis set limit	1996/09/01	English	687
Reinterpretation of the anomalous fluorescense of p-n,n-dimethylamino-benzonitrile	1973/04/01	English	686
Localizability of dynamic electron correlation	1983/09/01	English	680
Avoiding the integral storage bottleneck in LCAO calculations of electron correlation	1989/01/01	English	673
Fourier transform ion cyclotron resonance spectroscopy	1974/03/01	English	665
Applications and validations of the Minnesota density functionals	2011/01/01	English	640
A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries	1985/12/01	English	617
A direct relaxation method for calculating eigenfunctions and eigenvalues of the schrödinger equation on a grid	1986/06/01	English	611
Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements	1996/01/01	English	588
Photocatalytic activity of NOx-doped TiO2 in the visible light region	1986/01/01	English	586
Cluster expansion of the wavefunction. Excited states	1978/11/01	English	577
A direct method for the location of the lowest energy point on a potential surface crossing	1994/06/01	English	576
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions	1994/03/01	English	571
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO	1989/12/01	English	561
A new implementation of the full CCSDT model for molecular electronic structure	1988/11/01	English	560
Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited	1995/10/01	English	550
Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories	1979/11/01	English	549
A new class of atomic basis functions for accurate electronic structure calculations of molecules	2005/11/01	English	544
Ab initio study of CNT NO2 gas sensor	2004/04/01	English	530