A new method for appropriate solution of one-dimensional Schrödinger equationsDON TRAVLOS, S; BOEYENS, J. C. A.Theoretica chimica acta. 1994, Vol 87, Num 6, pp 453-464, issn 0040-5744Article

Ab initio calculations on the o-benzyne-Ar and o-benzyne-CO complexesHOBZA, P; ZAHRADNIK, R; ANDES HESS, B. JR et al.Theoretica chimica acta. 1994, Vol 88, Num 3, pp 233-241, issn 0040-5744Article

Constrained mechanics for the dynamical simulated annealing of Coulomb systemsGREER, J. C.Theoretica chimica acta. 1994, Vol 88, Num 5, pp 363-373, issn 0040-5744Article

Expansion of atomic orbital products in terms of a complete function setPEREZ, J. E; CUENYA, H. H; CONTRERAS, R. H et al.Theoretica chimica acta. 1994, Vol 88, Num 2, pp 147-168, issn 0040-5744Article

Lithium atom spin density from the Hiller-Sucher-Feinberg identityRASSOLOV, V. A; CHIPMAN, D. M.Theoretica chimica acta. 1994, Vol 88, Num 5, pp 339-349, issn 0040-5744Article

Topological complexity of potential surfaces and application to C₂H₂ moleculeRERAT, M; LIOTARD, D; ROBINE, J. M et al.Theoretica chimica acta. 1994, Vol 88, Num 4, pp 285-298, issn 0040-5744Article

A comparative study of the bond strengths of the second row transition metal hydrides, fluorides, and chloridesSIEGBAHN, E. M.Theoretica chimica acta. 1993, Vol 86, Num 3, pp 219-228, issn 0040-5744Article

A parallel implementation of the COLUMBUS multireference configuration interaction programSCHÜLER, M; KOVAR, T; LISCHKA, H et al.Theoretica chimica acta. 1993, Vol 84, Num 6, pp 489-509, issn 0040-5744Article

Ab initio molecular orbital calculations on large lattice cluster models: use of translational symmetryPAKKANEN, T. A; MUILU, J.Theoretica chimica acta. 1993, Vol 86, Num 4, pp 285-296, issn 0040-5744Article

Ab initio study of the stability of [n]paracyclophanes and their Dewar benzene-type isomersVON ARNIM, M; PEYERIMHOFF, S. D.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 43-59, issn 0040-5744Article

Analysis of coupled cluster methods. II: What is the best way to account for triple excitation in coupled cluster theory?ZHI HE; CREMER, D.Theoretica chimica acta. 1993, Vol 85, Num 4, pp 305-323, issn 0040-5744Article

Association of metal cations with alkanes: Na(CH₄)⁺ versus Cu(CH₄)⁺ as molecular modelsBOUSLAMA, L; MESTDAGH, H; ROLANDO, C et al.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 121-126, issn 0040-5744Article

Atomic natural orbital basis sets for transition metalsBAUSCHLICHER, C. W; TAYLOR, P. R.Theoretica chimica acta. 1993, Vol 86, Num 1-2, pp 13-24, issn 0040-5744Article

Basis-independent potential energy curves for the neutral diatomics of Li, Na and K evaluated by means of Hartree-Fock and different density functional potentialsHEINEMANN, D; ROSEN, A.Theoretica chimica acta. 1993, Vol 85, Num 4, pp 249-254, issn 0040-5744Article

Evaluation of the bond energy terms for the various types of boron-nitrogen bondsLEROY, G; SANA, M; WILANTE, C et al.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 155-166, issn 0040-5744Article

Maximum bond order hybrid orbitals. II: Correlativity with C-H and C-C spin-coupling constantsZHEN-MIN HU; CHANG-GUO ZHAN.Theoretica chimica acta. 1993, Vol 84, Num 6, pp 521-533, issn 0040-5744Article

Normal components of benzenoid systemsHANSEN, P; MAOLIN ZHENG.Theoretica chimica acta. 1993, Vol 85, Num 5, pp 335-344, issn 0040-5744Article

On operator inequalities as tools in quantum theoryLÖWDIN, P.-O.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 137-153, issn 0040-5744Article

Point charge representation of multicenter multipole moments in calculation of electrostatic propertiesSOKALSKI, W. A; SHIBATA, M; ORNSTEIN, R. L et al.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 209-216, issn 0040-5744Article

Stationary perturbation theory. II: Electron correlation and its effect on propertiesKUTZELNIGG, W.Theoretica chimica acta. 1993, Vol 86, Num 1-2, pp 41-81, issn 0040-5744Article

Symmetric orthogonalisation in momentum space: a numerical studyPOHL, A; CALAIS, J.-L.Theoretica chimica acta. 1993, Vol 84, Num 6, pp 475-487, issn 0040-5744Article

Theoretical study of Mills-Nixon effect in naphthocyclobutenes and -cyclobutadienesHODOSCEK, M; KOVACEK, D; MAKSIC, Z. B et al.Theoretica chimica acta. 1993, Vol 86, Num 4, pp 343-351, issn 0040-5744Article

A non-local representation of the effective potential due to a molecular fragmentCOLLE, R; CURIONI, A; SALVETTI, O et al.Theoretica chimica acta. 1993, Vol 86, Num 6, pp 451-465, issn 0040-5744Article

Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropeneBARSZCZEWICZ, A; JASZUNSKI, M; KAMIENSKA-TRELA, K et al.Theoretica chimica acta. 1993, Vol 87, Num 1-2, pp 19-28, issn 0040-5744Article

Characterization of vibrational transition modes by use of normal formsABBATE, S; GHISLETTI, D; GIORGILLI, A et al.Theoretica chimica acta. 1993, Vol 87, Num 3, pp 215-232, issn 0040-5744Article