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Theoretical studies of structure, stability, and chemical bonding in oxohydride OM4H6 complexes 作者E. A. Rykova; N. M. Klimenko; A. I. GrigoŕevDOI:10.1002/(sici)1097-461x(1996)57:4<697::aid-qua16>3.0.co;2-y -
Relativistic many-body and QED calculations on atomic systems 作者Ingvar LindgrenDOI:10.1002/(sici)1097-461x(1996)57:4<683::aid-qua15>3.0.co;2-1 -
Density functional theory of chemical reactivity indices in some ion—molecule reaction systems 作者Akitomo Tachibana; Susumu Kawauchi; Koichi Nakamura; Hideyuki InabaDOI:10.1002/(sici)1097-461x(1996)57:4<673::aid-qua14>3.0.co;2-1 -
Crystal-field splittings and optical spectra of transition-metal mixed-ligand complexes by effective Hamiltonian method 作者A. V. Soudackov; A. L. Tchougreeff; I. A. MisurkinDOI:10.1002/(sici)1097-461x(1996)57:4<663::aid-qua13>3.0.co;2-1 -
Static and dynamic density functional investigation of hydrated beryllium dications 作者D. Marx; E. S. Fois; M. ParrinelloDOI:10.1002/(sici)1097-461x(1996)57:4<655::aid-qua12>3.0.co;2-# -
Understanding relativistic effects of chemical bonding 作者W. H. E. Schwarz; A. Rutkowski; S. G. WangDOI:10.1002/(sici)1097-461x(1996)57:4<641::aid-qua11>3.0.co;2-3 -
A classification of open-shell states of molecules 作者Jan WasilewskiDOI:10.1002/(sici)1097-461x(1996)57:4<625::aid-qua10>3.0.co;2-# -
State-selective electron capture processes in collisions involving boron ions 作者M. C. Bacchus-Montabonel; F. FraijaDOI:10.1002/(sici)1097-461x(1996)57:4<611::aid-qua9>3.0.co;2-0 -
From laser control of vibrationally mediated photodissociation to photodesorption: Model simulations of breaking metal-ligand bonds in organometallic molecules, clusters, and adsorbates at surfaces 作者C. Daniel; R. De Vivie-Riedle; M.-C. Heitz; J. Manz; P. SaalfrankDOI:10.1002/(sici)1097-461x(1996)57:4<595::aid-qua8>3.0.co;2-t -
Theoretical study of spectroscopic properties of bicyclobutane, tricyclopentane, tricyclohexane, and octabisvalene 作者V. GalassoDOI:10.1002/(sici)1097-461x(1996)57:4<587::aid-qua7>3.0.co;2-u -
Theoretically calculated rovibronic transition spectra of KRb 作者A. Yiannopoulou; T. Leininger; A. M. Lyyra; G.-H. JeungDOI:10.1002/(sici)1097-461x(1996)57:4<575::aid-qua6>3.0.co;2-v -
A study of coronene—coronene association using atom—atom pair potentials 作者Mercedes Rubio; Enrique Ortí; José Sánchez-MarínDOI:10.1002/(sici)1097-461x(1996)57:4<567::aid-qua5>3.0.co;2-w -
High-level ab initio calculations on CH+2(2A1) + PO(2II) reactions 作者M. Esseffar; A. Luna; O. Mó; M. YáñezDOI:10.1002/(sici)1097-461x(1996)57:4<559::aid-qua4>3.0.co;2-x -
On the thermodynamic characteristics of the benzene … Ar2 complex: An application of the ab initio intermolecular potential 作者Jaroslav Vacek; Pavel HobzaDOI:10.1002/(sici)1097-461x(1996)57:4<551::aid-qua3>3.0.co;2-x -
Static characteristics of the ionization event in the He(23S)-HD collision system 作者Jan VojtíkDOI:10.1002/(sici)1097-461x(1996)57:4<543::aid-qua2>3.0.co;2-y -
A study of the performance of numerical basis sets in DFT calculations on sulfur-containing molecules 作者Julianna A. Altmann; Nicholas C. Handy; Victoria E. IngamellsDOI:10.1002/(sici)1097-461x(1996)57:4<533::aid-qua1>3.0.co;2-z -
Spin-catalysis phenomena 作者Boris F. Minaev; Hans ÅgrenDOI:10.1002/(sici)1097-461x(1996)57:3<519::aid-qua25>3.0.co;2-x -
Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions 作者David L. Cooper; Robert Ponec; Thorstein Thorsteinsson; Guido RaosDOI:10.1002/(sici)1097-461x(1996)57:3<501::aid-qua24>3.0.co;2-4 -
Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide 作者D. Suárez; R. López; J. González; T. L. Sordo; J. A. SordoDOI:10.1002/(sici)1097-461x(1996)57:3<493::aid-qua23>3.0.co;2-3 -
A theoretical study on CO2 insertion into an M(bond)H bond (M = Rh and Cu) 作者Shigeyoshi Sakaki; Yasuo MusashiDOI:10.1002/(sici)1097-461x(1996)57:3<481::aid-qua22>3.0.co;2-5