Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals (English)
- New search for: Baranowska, A.
- New search for: Siedlecka, M.
- New search for: Sadlej, A. J.
- New search for: Baranowska, A.
- New search for: Siedlecka, M.
- New search for: Sadlej, A. J.
In:
THEORETICAL CHEMISTRY ACCOUNTS
;
118
, 5-6
;
959-972
;
2007
-
ISSN:
- Article (Journal) / Print
-
Title:Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals
-
Contributors:
-
Published in:THEORETICAL CHEMISTRY ACCOUNTS ; 118, 5-6 ; 959-972
-
Publisher:
- New search for: Springer Science + Business Media
-
Publication date:2007-01-01
-
Size:14 pages
-
ISSN:
-
Type of media:Article (Journal)
-
Type of material:Print
-
Language:English
- New search for: 540
- Further information on Dewey Decimal Classification
-
Classification:
DDC: 540 -
Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 118, Issue 5-6
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 827
-
Description of functional groups by means of domain-restricted reduced density matricesAlcoba, Diego R. / Torre, Alicia / Bochicchio, Roberto C. / Lain, Luis et al. | 2007
- 837
-
Comparison of algorithms for conical intersection optimisation using semiempirical methodsKeal, Thomas W. / Koslowski, Axel / Thiel, Walter et al. | 2007
- 845
-
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elementsMoritz, Anna / Cao, Xiaoyan / Dolg, Michael et al. | 2007
- 855
-
Autocatalytic reaction on low-dimensional substratesAgliari, E. / Burioni, R. / Cassi, D. / Neri, F. M. et al. | 2007
- 863
-
Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current densityLazzeretti, P. / Ferraro, M. B. / Pagola, G. I. / Caputo, M. C. et al. | 2007
- 869
-
Theoretical studies on the reaction of pentafulvenone with water in gas phase and aqueous solventLiu, Y. / Pan, X. M. / Li, Z. S. / Jia, X. J. / Li, S. / Wang, R. S. / Sun, C. C. et al. | 2007
- 881
-
The 1-D hindered rotor approximationPfaendtner, J. / Yu, X. / Broadbelt, L. J. et al. | 2007
- 899
-
Geometry prediction of hafnocenes by quantum chemical methodsKarttunen, Virve A. / Linnolahti, Mikko / Pakkanen, Tapani A. / Maaranen, Janne / Pitkänen, Päivi et al. | 2007
- 915
-
A CASPT2//CASSCF study of the quartet excited state Formula Not Shown of the HCNN radicalLiu, Y. / Huang, X. R. / Sun, C. C. et al. | 2007
- 915
-
A CASPT2//CASSCF study of the quartet excited state $$\tilde{a}^{4}A^{\prime\prime}$$ of the HCNN radicalLiu, Yang / Huang, Xu-Ri / Sun, Chia-Chung et al. | 2007
- 923
-
Local hardness: a critical accountChattaraj, Pratim K. / Roy, Debesh R. / Geerlings, Paul / Torrent-Sucarrat, Miquel et al. | 2007
- 931
-
Direct and exchange contributions to inner and outer radii in many-electron atomsKoga, Toshikatsu / Matsuyama, Hisashi et al. | 2007
- 937
-
Fragment interaction analysis based on local MP2Ishikawa, Takeshi / Mochizuki, Yuji / Amari, Shinji / Nakano, Tatsuya / Tokiwa, Hiroaki / Tanaka, Shigenori / Tanaka, Kiyoshi et al. | 2007
- 947
-
Study of hydrogen-bonded clusters of 2-methoxyphenol–waterJalili, Seifollah / Akhavan, Mojdeh et al. | 2007
- 959
-
Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metalsBaranowska, Angelika / Siedlecka, Magdalena / Sadlej, Andrzej J. et al. | 2007
- 973
-
Theoretical investigation of the decomposition mechanisms of N-(2-chloroethyl)-N-nitrosoureaLv, Chun-Lin / Liu, Yong Dong / Zhong, Ru Gang et al. | 2007
- 979
-
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBrFleig, Timo / Sørensen, Lasse K. / Olsen, Jeppe et al. | 2007