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Volume 1 / 1962 - Volume 131 / 2012
50th Anniversary Issue
DOI: 10.1007/s00214-011-1074-x
Editorial
Fifty years of TCA
Christopher J. Cramer
DOI: 10.1007/s00214-011-1067-9
Regular Article
Computational modeling of extended systems
Gino A. DiLabio
DOI: 10.1007/s00214-011-1078-6
Nanoparticle morphology and aspect ratio effects in Ag/PVDF nanocomposites
Christopher K. Rowan and Irina Paci
DOI: 10.1007/s00214-011-1076-8
Toward ab initio refinement of protein X-ray crystal structures: interpreting and correlating structural fluctuations
Olle Falklöf, Charles A. Collyer and Jeffrey R. Reimers
DOI: 10.1007/s00214-011-1085-7
Conduction modulation of π-stacked ethylbenzene wires on Si(100) with substituent groups
Manuel Smeu, Robert A. Wolkow and Hong Guo
DOI: 10.1007/s00214-011-1077-7
Theoretical characterization of reaction dynamics in the gas phase and at interfaces
Hua Guo
DOI: 10.1007/s00214-011-1083-9
Calculation of the zero-point energy from imaginary-time quantum trajectory dynamics in Cartesian coordinates
Sophya Garashchuk
DOI: 10.1007/s00214-011-1075-9
Time-dependent wave packet propagation using quantum hydrodynamics
Brian K. Kendrick
DOI: 10.1007/s00214-011-1072-z
Dynamics of collisions of hydroxyl radicals with fluorinated self-assembled monolayers
Diego Troya
DOI: 10.1007/s00214-011-1068-8
A full-dimensional time-dependent wave packet study of the OH + CO → H + CO2 reaction
Shu Liu, Xin Xu and Dong H. Zhang
DOI: 10.1007/s00214-011-1071-0
Electronic structure theory: present and future challenges
So Hirata
DOI: 10.1007/s00214-011-1084-8
Electron correlation methods based on the random phase approximation
Henk Eshuis, Jefferson E. Bates and Filipp Furche
DOI: 10.1007/s00214-011-1069-7
Uniform electron gases
Peter M. W. Gill and Pierre-François Loos
DOI: 10.1007/s00214-011-1070-1
Explicitly correlated wave functions: summary and perspective
Seiichiro Ten-no
DOI: 10.1007/s00214-011-1086-6
Theoretical chemistry: current applications to photochemistry and thermochemistry
Fernando R. Ornellas
DOI: 10.1007/s00214-011-1073-y
Electronically excited states and photodynamics: a continuing challenge
Felix Plasser, Mario Barbatti, Adélia J. A. Aquino and Hans Lischka
DOI: 10.1007/s00214-011-1079-5
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
Kirk A. Peterson, David Feller and David A. Dixon
DOI: 10.1007/s00214-011-1082-x
Negative energy states in relativistic quantum chemistry
Christoph van Wüllen
DOI: 10.1007/s00214-011-1080-z
Fully relativistic theories and methods for NMR parameters
Yunlong Xiao, Qiming Sun and Wenjian Liu
DOI: 10.1007/s00214-011-1081-y
Exact decoupling of the relativistic Fock operator
Daoling Peng and Markus Reiher
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