págs. 2395-2397
págs. 2399-2409
Variational vibrational calculations using high-order anharmonic force fields
Attila G. Császár, Gábor Czakó, Viktor Szalay, Tibor Furtenbacher
págs. 2411-2423
New classes of non-iterative energy corrections to multi-reference coupled-cluster energies
Karol Kowalski, Piotr Piecuch
págs. 2425-2449
Aristides Mavridis, Ioannis S. K. Kerkines
págs. 2451-2466
Performance of the OPBE exchange-correlation functional
Koop Lammertsma, Marcel Swart, Andreas W. Ehlers
págs. 2467-2474
Parallel implementation of Hartree-Fock and density functional theory analytical second derivatives
Jon Baker, Peter Pulay, Massimo Malagoli, Krzysztof Wolinski
págs. 2475-2484
Solvent rearrangement for an excited electron of the iodide-water pentamer
Kwang S. Kim, Han Myoung Lee
págs. 2485-2489
Theoretical study of the secondary structures of unionized Poly(¿-D-glutamic acid)
Yi Gao, Yun-Dong Wu
págs. 2491-2498
Claire C. M. Samson, Wim Klopper
págs. 2499-2510
MCQDPT studies of beryllium molecule in cylindrical harmonic confining potential
Mariusz Klobukowski, John M. H. Lo
págs. 2511-2519
Solving polynomial equations for chemical problems using Gröbner bases
Manfred Minimair, Michael P. Barnett
págs. 2521-2535
Activation of anti-cancer drug cisplatin -- is the activated complex fully aquated?
Johan Raber, Chuanbao Zhu, Leif A. Eriksson
págs. 2537-2544
Theoretical study of the electron density distributions of glycyl- L -threonine dihydrate
Ning Yu, Kenneth M. Merz
págs. 2545-2557
A comparison of polarization and bond functions for density functional calculations
Jesper Bruun, Frank Jensen, Trygve Helgaker
págs. 2559-2562
José Elguero Bertolini, Ibon Alkorta Osoro, Janet E. Del Bene, Otilia Mó, Manuel Yáñez
págs. 2563-2574
Theoretical study of the photodissociation of low lying excited states of hydrogen peroxide
Sten Lunell, Petter Persson, Ya-Jun Liu
págs. 2575-2584
Tom Ziegler, Fan Wang
págs. 2585-2595
Thom H. Dunning Jr, Aristides Mavridis, Apostolos Kalemos
págs. 2597-2606
Rubén H. Contreras, Ernesto Díez, Dora G. De Kowalewski, Ángel L. Esteban Elum
págs. 2607-2615
Theoretical study of the Wanzlick equilibrium
Chun-Liang Lai, Ching-Han Hu, Mu-Jeng Cheng
págs. 2617-2621
Ab initio study of the hyperfine structure of the X 2 ¿ electronic state of HCCS
Stanka Jerosimic, Bernd Engels, Milena Mladenovic, Miljenko Peric
págs. 2623-2634
Discordant results on the FeO + + H 2 reaction reconciled by quantum Monte Carlo theory
Jesus Maria Ugalde Uribe Echeverria, Jon Mattin Machain Beraza, José María Mercero Larraza, Arantxa Irigoras
págs. 2635-2637
© 2001-2024 Fundación Dialnet · Todos los derechos reservados