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Volume 356; Issue 1-3
Main
Chemical Physics
Volume 356; Issue 1-3
Chemical Physics
Volume 356; Issue 1-3
1
On the one-particle basis set relaxation in R12 based theories
Jozef Noga
,
Ján Šimunek
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 177 KB
Your tags:
english, 2009
2
On the eigenfunctions of the Douglas–Kroll operator
Christoph van Wüllen
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 223 KB
Your tags:
english, 2009
3
4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds
Radovan Bast
,
Jonas Jusélius
,
Trond Saue
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 8.34 MB
Your tags:
english, 2009
4
Exploiting the flexibility of intermediate effective Hamiltonians
Jean-Louis Heully
,
Jean-Paul Malrieu
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 262 KB
Your tags:
english, 2009
5
The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach
Reinhold F. Fink
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 230 KB
Your tags:
english, 2009
6
Excited states of : A comprehensive time-dependent relativistic density functional theory study
Wenhua Xu
,
Jianyi Ma
,
Daoling Peng
,
Wenli Zou
,
Wenjian Liu
,
Volker Staemmler
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 298 KB
Your tags:
english, 2009
7
Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings
Jiri Pittner
,
Hans Lischka
,
Mario Barbatti
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 416 KB
Your tags:
english, 2009
8
Global analysis of the high resolution infrared spectrum of methane 12CH4 in the region from 0 to 4800 cm−1
S. Albert
,
S. Bauerecker
,
V. Boudon
,
L.R. Brown
,
J.-P. Champion
,
M. Loëte
,
A. Nikitin
,
M. Quack
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 1.71 MB
Your tags:
english, 2009
9
Is size-consistency possible with density functional approximations?
Andreas Savin
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 283 KB
Your tags:
english, 2009
10
Relativistic effects in K-shell ionizations: SAC-CI general-R study based on the DK2 Hamiltonian
Masahiro Ehara
,
Kei Kuramoto
,
Hiroshi Nakatsuji
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 148 KB
Your tags:
english, 2009
11
Evaluation of core and core–valence correlation contributions using the incremental scheme
Joachim Friedrich
,
Katarzyna Walczak
,
Michael Dolg
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 229 KB
Your tags:
english, 2009
12
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
Frank Neese
,
Frank Wennmohs
,
Andreas Hansen
,
Ute Becker
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 576 KB
Your tags:
english, 2009
13
Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework
Michal Repiský
,
Stanislav Komorovský
,
Olga L. Malkina
,
Vladimir G. Malkin
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 274 KB
Your tags:
english, 2009
14
On the concepts of connectivity, separability, and consistency: An illustration by partitioned diagrams and numerical probing
Michael Hanrath
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 541 KB
Your tags:
english, 2009
15
Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin–spin coupling constants
Alexander A. Auer
,
Jürgen Gauss
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 271 KB
Your tags:
english, 2009
16
Resolutions of the Coulomb operator: II. The Laguerre generator
Peter M.W. Gill
,
Andrew T.B. Gilbert
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 204 KB
Your tags:
english, 2009
17
Electron accepting abilities of arylborane derivatives: Effect of fluorine substituents
Bin Peng
,
Qian-Shu Li
,
Yaoming Xie
,
R. Bruce King
,
Henry F. Schaefer III
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 620 KB
Your tags:
english, 2009
18
Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory
Wim Klopper
,
Branko Ruscic
,
David P. Tew
,
Florian A. Bischoff
,
Sandra Wolfsegger
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 278 KB
Your tags:
english, 2009
19
A priori identification of configurational deadwood
Laimutis Bytautas
,
Klaus Ruedenberg
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 550 KB
Your tags:
english, 2009
20
Quantitative structure–activity relations based on quantum theory and wavelet transformations
Michael E. Beck
,
Michael Schindler
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 685 KB
Your tags:
english, 2009
21
Electromagnetic fields in relativistic one-particle equations
Sandra Luber
,
Irina Malkin Ondík
,
Markus Reiher
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 325 KB
Your tags:
english, 2009
22
The geminal basis in explicitly correlated wave functions
Sebastian Höfener
,
David P. Tew
,
Wim Klopper
,
Trygve Helgaker
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 198 KB
Your tags:
english, 2009
23
On the solution of the integral equation of the conductor-like screening model for real solvents
Robert Franke
,
Jürgen Friedrich
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 323 KB
Your tags:
english, 2009
24
Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions
Peter Hrobárik
,
Olga L. Malkina
,
Vladimir G. Malkin
,
Martin Kaupp
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 196 KB
Your tags:
english, 2009
25
Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models
Radovan Bast
,
Andreas J. Thorvaldsen
,
Magnus Ringholm
,
Kenneth Ruud
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 240 KB
Your tags:
english, 2009
26
Dissociative electron attachment to methyl chloride: A quasi-diatomic potential curve for the fragmentation of the metastable anion
P. Mach
,
J. Urban
,
V. Staemmler
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 430 KB
Your tags:
english, 2009
27
Ring current models for acetylene and ethylene molecules
Stefano Pelloni
,
Paolo Lazzeretti
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 2.41 MB
Your tags:
english, 2009
28
Use of a convenient size-extensive normalization in multi-reference coupled cluster (MRCC) theory with incomplete model space: A novel valence universal MRCC formulation
Rahul Maitra
,
Dipayan Datta
,
Debashis Mukherjee
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 284 KB
Your tags:
english, 2009
29
Electron correlation, molecular properties and relativity – A tribute to Werner Kutzelnigg
Christoph van Wüllen
,
Wim Klopper
,
Debashis Mukherjee
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 132 KB
Your tags:
english, 2009
30
IFC (Editorial Board)
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 39 KB
Your tags:
english, 2009
31
Subject Index
Journal:
Chemical Physics
Year:
2009
Language:
english
File:
PDF, 113 KB
Your tags:
english, 2009
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