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3.7K(top 5%)
papers
134.8K(top 5%)
citations
130(top 5%)
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all documents
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Top Articles

#TitleJournalYearCitations
1The influence of polarization functions on molecular orbital hydrogenation energiesTheoretica Chimica Acta197314,096
2Energy-adjustedab initio pseudopotentials for the second and third row transition elementsTheoretica Chimica Acta19907,627
3Bonded-atom fragments for describing molecular charge densitiesTheoretica Chimica Acta19775,561
4On the calculation of bonding energies by the Hartree Fock Slater methodTheoretica Chimica Acta19772,151
5An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azinesTheoretica Chimica Acta19731,946
6Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functionsTheoretica Chimica Acta19901,877
7Individualized configuration selection in CI calculations with subsequent energy extrapolationTheoretica Chimica Acta19741,480
8Energy-adjusted pseudopotentials for the rare earth elementsTheoretica Chimica Acta19891,111
9Some remarks on the Pariser-Parr-Pople methodTheoretica Chimica Acta1964985
10Energy extrapolation in CI calculationsTheoretica Chimica Acta1975959
11On the calculation of multiplet energies by the hartree-fock-slater methodTheoretica Chimica Acta1977912
12A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solidsTheoretica Chimica Acta1975864
13An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chloridesTheoretica Chimica Acta1979799
14Multiplicity of the ground state of large alternant organic molecules with conjugated bondsTheoretica Chimica Acta1978795
15A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compoundsTheoretica Chimica Acta1993701
16Triplet states via intermediate neglect of differential overlap: Benzene, pyridine and the diazinesTheoretica Chimica Acta1976650
17Approximate calculation of the correlation energy for the closed shellsTheoretica Chimica Acta1975581
18Medium-size polarized basis sets for high-level-correlated calculations of molecular electric propertiesTheoretica Chimica Acta1991579
19r 12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large lTheoretica Chimica Acta1985553
20Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functionsTheoretica Chimica Acta1991521
21Gaussian basis sets for the first and second row atomsTheoretica Chimica Acta1970504
22Internally contracted multiconfiguration-reference configuration interaction calculations for excited statesTheoretica Chimica Acta1992504
23Orbital-invariant formulation and second-order gradient evaluation in M�ller-Plesset perturbation theoryTheoretica Chimica Acta1986501
24Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functionsTheoretica Chimica Acta1995499
25Gaussian basis set for molecular wavefunctions containing second-row atomsTheoretica Chimica Acta1968475
26An efficient ab initio gradient programTheoretica Chimica Acta1979454
27PorphyrinsTheoretica Chimica Acta1966449
28PorphyrinsTheoretica Chimica Acta1966425
29Individualized configuration selection in CI calculations with subsequent energy extrapolationTheoretica Chimica Acta1974397
30Localized bond orbitals and the correlation problemTheoretica Chimica Acta1969391
31Polarization functions for first and second row atoms in Gaussian type MO-SCF calculationsTheoretica Chimica Acta1970385
32The use of the CNDO method in spectroscopyTheoretica Chimica Acta1972372
33Valence orbital ionization potentials from atomic spectral dataTheoretica Chimica Acta1965368
34Possible ?ferromagnetic states? of some hypothetical hydrocarbonsTheoretica Chimica Acta1968362
35Location of saddle points and minimum energy paths by a constrained simplex optimization procedureTheoretica Chimica Acta1979337
36Localized bond orbitals and the correlation problemTheoretica Chimica Acta1969318
37Direct calculation of ionization potentials of closed-shell atoms and moleculesTheoretica Chimica Acta1973312
38Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerizationTheoretica Chimica Acta1989309
39SCF-CI studies of correlation effects on hydrogen bonding and ion hydrationTheoretica Chimica Acta1975306
40The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial chargesTheoretica Chimica Acta1996298
41Distribution of odd electrons in ground-state moleculesTheoretica Chimica Acta1978292
42An overview of coupled cluster theory and its applications in physicsTheoretica Chimica Acta1991289
43On the convergence of the M�ller-Plesset perturbation seriesTheoretica Chimica Acta1985283
44Population analysis based on occupation numbers of modified atomic orbitals (MAOs)Theoretica Chimica Acta1976282
45A test of the Hirshfeld definition of atomic charges and momentsTheoretica Chimica Acta1992276
46Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functionsTheoretica Chimica Acta1995275
47Energy partitioning with the CNDO methodTheoretica Chimica Acta1970270
48Porphyrins XXVIII. Extended H�ckel calculations on metal phthalocyanines and tetrazaporphinsTheoretica Chimica Acta1973268
49SCFMO calculations of heteroatomic systems with the variable? approximationTheoretica Chimica Acta1966260
50Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributionsTheoretica Chimica Acta1985257