A finite-nucleus model for relativistic electronic structure calculations using a Douglas-Kroll-transformed HamiltonianPRAPHULL CHANDRA; HESS, B. A.Theoretica chimica acta. 1994, Vol 88, Num 3, pp 183-199, issn 0040-5744Article

Ab initio electronic analysis of the hybride transfer in the [CH₃-H-CH₃]⁺ systemMESTRES, J; DURAN, M; BERTRAN, J et al.Theoretica chimica acta. 1994, Vol 88, Num 4, pp 325-338, issn 0040-5744Article

Convergence studies in quantum perturbation theoryDURAND, P; SAVRDA, J; PAIDAROVA, I et al.Theoretica chimica acta. 1994, Vol 88, Num 3, pp 243-256, issn 0040-5744Article

Is dodecahedral P₂₀ special?CHING-HAN HU; MINGZUO SHEN; SCHAEFER, H. F et al.Theoretica chimica acta. 1994, Vol 88, Num 1, pp 29-33, issn 0040-5744Article

Longe-range interactions in H-He: ab initio potential, hyperfine pressure shift and collision-induced absorption in the infraredMEYER, W; FROMMHOLD, L.Theoretica chimica acta. 1994, Vol 88, Num 3, pp 201-216, issn 0040-5744Article

On the calculation of expectation values and transition matrix elements by coupled cluster methodDURGA PRASAD.Theoretica chimica acta. 1994, Vol 88, Num 5, pp 383-388, issn 0040-5744Article

On the use of small d-spaces in SCF and CI calculations on transition metalsWAHLGREN, U; SIEGBAHN, P. E. M.Theoretica chimica acta. 1994, Vol 87, Num 4-5, pp 267-275, issn 0040-5744Article

RECP calculations for reactions of H₂ with Pt, Os, Ir, and Re. A systematic comparisonGROPEN, O; SJØVOLL, M; STRØMSNES, H et al.Theoretica chimica acta. 1994, Vol 87, Num 4-5, pp 373-385, issn 0040-5744Article

Statistical electron correlation ― coefficients and ― holes in moleculesJIAHU WANG; SMITH, V. H.Theoretica chimica acta. 1994, Vol 88, Num 1, pp 35-46, issn 0040-5744Article

Theories of binding in H₂⁺MELROSE, M. P; CHAUHAN, M; KHAN, F et al.Theoretica chimica acta. 1994, Vol 88, Num 4, pp 311-324, issn 0040-5744Article

Two hypothetical structures of solid FCNPANAS, I.Theoretica chimica acta. 1994, Vol 87, Num 4-5, pp 335-342, issn 0040-5744Article

Imminant polynomilas of graphsBALASUBRAMANIAN, K.Theoretica chimica acta. 1993, Vol 85, Num 5, pp 379-390, issn 0040-5744Article

Low-lying triplet electronic states of acetylene: cis ³B₂ and ³A₂, trans ³B_u and ³A_uYAMAGUCHI, Y; VACEK, G; SCHAEFER, H. F et al.Theoretica chimica acta. 1993, Vol 86, Num 1-2, pp 97-113, issn 0040-5744Article

Maximum bond order hybrid orbitals. I: Theoretical methodCHANG-GUO ZHAN; ZHEN-MIN HU.Theoretica chimica acta. 1993, Vol 84, Num 6, pp 511-520, issn 0040-5744Article

Molecular orbital studies on nucleoside antibiotics. X: Conformation of nebularine and isoguanosineSARAN, A; PATNAIK, L. N.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 17-26, issn 0040-5744Article

Nonrigid large van der Waals moleculesJORTNER, J; BEN-HORIN, N; SCHARF, D et al.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 199-207, issn 0040-5744Article

Optimization of both resonance structures of the glyoxal radical cation by means of the Valence Bond Self-Consistent Field methodLANGENBERG, J. H; RUTTINK, P. J. A.Theoretica chimica acta. 1993, Vol 85, Num 4, pp 285-303, issn 0040-5744Article

Peptide models. II: Intramolecular interactions and stable conformations of glycine, alanine, and valine peptide analoguesVIVIANI, W; RIVAIL, J.-L; CSIZMADIA, I. G et al.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 189-197, issn 0040-5744Article

Theoretical calculations of β-lactam antibiotics. IV: AM1, MINDO, and MINDO/3 calculations of hydrolysis of hydrolysis of bicyclic system of penicillinsFRAU, J; DONOSO, J; VILANOVA, B et al.Theoretica chimica acta. 1993, Vol 86, Num 3, pp 229-239, issn 0040-5744Article

Theoretical studies of [n]paracyclophanes and their valence isomers. II: Study of the reactions of benzene, [6]- and [7]paracyclophanes to their Dewar benzene and prismane isomers in the ground stateBOCKISCH, F; RAYEZ, J.-C; DREESKAMP, H et al.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 69-86, issn 0040-5744Article

Transition structures for carbon dioxide and formaldehyde hydroxylation reactions in the coordinate sphere of zinc. An ab initio RHF SCF MO analytical gradient studyTAPIA, O; JACOB, O; COLONNA, F et al.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 217-230, issn 0040-5744Article

Electronic structure of Li^- and F^- calculated directly in momentum spaceDE WINDT, L; DEFRANCESCHI, M; DELHALLE, J et al.Theoretica chimica acta. 1993, Vol 86, Num 6, pp 487-496, issn 0040-5744Article

Magnetic properties of the BH moleculeVAN WÜLLEN, C.Theoretica chimica acta. 1993, Vol 87, Num 1-2, pp 89-95, issn 0040-5744Article

SCF calculations on MIMD type parallel computersBURKHARDT, A; WEDIG, U; SCHNERING, H. G et al.Theoretica chimica acta. 1993, Vol 86, Num 6, pp 497-510, issn 0040-5744Article

Harnessing the killer micros: applications from LLNL's massively parallel computing initiativeBELAK, J.Theoretica chimica acta. 1993, Vol 84, Num 4-5, pp 315-323, issn 0040-5744Conference Paper