Chemical Physics

1

Fully relativistic study of intermetallic dimers of group-1 elements K through element 119 and prediction of their adsorption on noble metal surfaces

V. Pershina, A. Borschevsky, J. Anton

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 610 KB

english, 2012

2

Study of the picture change error at the 2nd order Douglas Kroll Hess level of theory. Electron and spin density and structure factors of the Bis[bis(methoxycarbimido) aminato] copper (II) complex

Lukáš Bučinský, Stanislav Biskupič, Dylan Jayatilaka

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1004 KB

english, 2012

3

Theoretical modelling of the adsorption of thallium and element 113 atoms on gold using two-component density functional methods with effective core potentials

Brigitte S. Fox-Beyer, Christoph van Wüllen

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 626 KB

english, 2012

4

Spin–orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods

Inkoo Kim, Young Choon Park, Hyungjun Kim, Yoon Sup Lee

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 314 KB

english, 2012

5

Calculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method

Rob Klooster, Ria Broer, Michael Filatov

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 369 KB

english, 2012

6

Precision of calculated static polarizabilities: Ga, In and Tl atoms

Anastasia Borschevsky, Tamar Zelovich, Ephraim Eliav, Uzi Kaldor

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 177 KB

english, 2012

7

Solved and unsolved problems in relativistic quantum chemistry

Werner Kutzelnigg

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 587 KB

english, 2012

8

Spin–orbit coupling effect on Au–C60 interaction: A density functional theory study

Qun Zeng, Xiang Chu, Mingli Yang, De-Yin Wu

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 662 KB

english, 2012

9

Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S > 1/2 molecules

Michael Seth, Tom Ziegler

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 719 KB

english, 2012

10

Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2

Ossama Kullie, Trond Saue

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 624 KB

english, 2012

11

Invited review: Relativistic wave-function based electron correlation methods

Timo Fleig

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 394 KB

english, 2012

12

A question of balance: Kinetic balance for electrons and positrons

Kenneth G. Dyall

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 237 KB

english, 2012

13

Investigation of reaction mechanisms of NO with CO on Pd1/MgO and Pd4/MgO catalysts

Zhenfen Yin, Chaoqun Li, Yanwei Su, Yongfei Liu, Yan Wang, Guangju Chen

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 769 KB

english, 2012

14

NMR espectroscopic parameters of HX and Si (Sn)X4 (X = H, F, Cl, Br and I) and SnBr4−nIn model compounds

Alejandro F. Maldonado, Carlos A. Gimenez, Gustavo A. Aucar

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 431 KB

english, 2012

15

Special issue of Chemical Physics on recent advances and applications of relativistic quantum chemistry

Wenjian Liu

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 120 KB

english, 2012

16

IFC (Editorial Board)

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 31 KB

english, 2012

17

Subject Index

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 131 KB

english, 2012

Volume 395; Issue none

Fully relativistic study of intermetallic dimers of group-1 elements K through element 119 and prediction of their adsorption on noble metal surfaces

Study of the picture change error at the 2nd order Douglas Kroll Hess level of theory. Electron and spin density and structure factors of the Bis[bis(methoxycarbimido) aminato] copper (II) complex

Theoretical modelling of the adsorption of thallium and element 113 atoms on gold using two-component density functional methods with effective core potentials

Spin–orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods

Calculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method

Precision of calculated static polarizabilities: Ga, In and Tl atoms

Solved and unsolved problems in relativistic quantum chemistry

Spin–orbit coupling effect on Au–C60 interaction: A density functional theory study

Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S > 1/2 molecules

Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2

Invited review: Relativistic wave-function based electron correlation methods

A question of balance: Kinetic balance for electrons and positrons

Investigation of reaction mechanisms of NO with CO on Pd1/MgO and Pd4/MgO catalysts

NMR espectroscopic parameters of HX and Si (Sn)X4 (X = H, F, Cl, Br and I) and SnBr4−nIn model compounds

Special issue of Chemical Physics on recent advances and applications of relativistic quantum chemistry

IFC (Editorial Board)

Contents

Subject Index