págs. 711-717
The GAMESS-UK electronic structure package: algorithms, developments and applications
Martyn F. Guest, Joop H. Van Lenthe, Huub J. J. Van Dam, John Kendrick, Ian J. Bush, Remco W. A. Havenith, Jens M. H. Thomas, Paul Sherwood
págs. 719-747
págs. 749-761
Benchmark correlation energies for small molecules
Peter M. W. Gill, Darragh P. O'Neill
págs. 763-766
CASSCF and CAS¿+¿1¿+¿2 studies on the singlet potential energy surface for the reaction CH¿+¿NO
D.-C. Fang, R.-Z. Liu, Y.-Q. Ding
págs. 767-774
The uranyl ion revisited: the electric field gradient at U as a probe of environmental effects
Erik Van Lenthe, Evert Jan Baerends, Paola Belanzoni
págs. 775-787
Alfredo Manuel Sánchez de Meras, P. Lazzeretti, R. Soriano Jartín, Inmaculada García Cuesta
págs. 789-801
C. David Sherrill, John S. Sears
págs. 803-814
C. N. Rowley, L. L. Chepelev, J. S. Wright
págs. 815-823
Intermolecular interaction from biorthogonal orbitals: new developments
Jean-François Gouyet, Elise Kochanski, Gaétan Weck
págs. 825-840
págs. 841-853
Excited-state potential energy surfaces of silaethylene: a MRCI investigation
M. Pitonak, H. Lischka
págs. 855-862
Anharmonic force fields and thermodynamic functions using density functional theory
Wim Klopper, A. Daniel Boese, Jan M. L. Martin
págs. 863-876
págs. 877-882
H.-L. DaiI, A. M. Rappe, M.-L. Bocquet
págs. 883-890
Relationships between the chemical potential and electrostatic potentials and fields at nuclei
T. Clark, P. Politzer
págs. 891-895
P. Parameswaran, A. K. Phukan, E. D. Jemmis
págs. 897-903
Jonathan P. Mcnamara, Mahesh Sundararajan, Claudio A. Morgado, Ian H. Hillier
págs. 905-923
Y. S. Lee, W. K. Cho, Y. J. Choi
págs. 925-929
D. Majumdar, K. Balasubramanian
págs. 931-938
Factorization of the wave-function coefficients in configuration-interaction expansions
Stefano Evangelisti
págs. 939-947
M. G. Govender, T. A. Ford, J. A. Altmann
págs. 949-961
Molecular dynamics in electronically excited states using time-dependent density functional theory
Ursula Rothlisberger, Ivano Tavernelli, Ute F. Röhrig
págs. 963-981
A theoretical study of uracil and its tautomers in their lowest-lying triplet state
M. T. Nguyen, A. Ceulemans, R. Zhang
págs. 983-994
Fragment-oriented design of catalysts based on the activation strain model
G.Th. De Jong, F. M. Bickelhaupt, A. Diefenbach
págs. 995-998
Universal R12 suited basis sets for atoms from lithium to fluorine
Jozef Noga, Pierre Valiron, Stanislav Kedžuch
págs. 999-1005
Selenium chemistry with DFT: molecular structures and 77 Se NMR shielding constants
David J. Tozer, Thomas W. Keal
págs. 1007-1011
A one-step, diophantine solution to the density matrix purification problem
P.G. Mezey, Zs. Szekeres
págs. 1013-1015
C2 adsorption on the (100) diamond surface: periodic and large cluster calculations
Larry A. Curtiss, Peter Zapol, Michael Sternberg
págs. 1017-1025
W. H. Green, B. M. Wong
págs. 1027-1034
© 2001-2024 Fundación Dialnet · Todos los derechos reservados