Volume 356; Issue 1-3

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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

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

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

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

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

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

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

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

english, 2009

9

Is size-consistency possible with density functional approximations?

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 283 KB

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

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

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

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

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

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

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

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

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

english, 2009

19

A priori identification of configurational deadwood

Laimutis Bytautas, Klaus Ruedenberg

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 550 KB

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

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

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

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

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

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

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

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

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

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

english, 2009

30

IFC (Editorial Board)

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 39 KB

english, 2009

31

Subject Index

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 113 KB

english, 2009