Ab initio calculation of the Dzyaloshinskii-Moriya parameters: Spin-orbit GSO-HF, DFT, and CI approaches (English)
- New search for: Takeda, R.
- New search for: Takeda, R.
- New search for: Yamanaka, S.
- New search for: Shoji, M.
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In:
International journal of quantum chemistry
;
107
, 6
; 1328-1334
;
2007
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ISSN:
- Article (Journal) / Print
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Title:Ab initio calculation of the Dzyaloshinskii-Moriya parameters: Spin-orbit GSO-HF, DFT, and CI approaches
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Contributors:
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Published in:International journal of quantum chemistry ; 107, 6 ; 1328-1334
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Publisher:
- New search for: Wiley
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Place of publication:New York, NY
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Publication date:2007
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.11
- Further information on Basic classification
- New search for: 770/3615
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Keywords:
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Source:
Table of contents – Volume 107, Issue 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.
- 1285
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Fourier grid Hamiltonian‐based multidimensional Floquet propagator method for continuous, pulsed, and bichromatic laser field: Application to the multiphoton dissociation dynamics of HCN moleculeSaha, Aparna / Sarkar, Pranab / Adhikari, S. et al. | 2007
- 1295
-
Novel method for analyzing proteomeLiao, Bo / Luo, Jiawei / Li, Renfa / Zhu, Wen et al. | 2007
- 1301
-
Role of resonances in building cross sections: Comparison between the Mittag–Leffler and the T‐matrix Green function expansion approachesShilyaeva, Ksenia / Elander, Nils / Yarevsky, Evgeny et al. | 2007
- 1316
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Structure and stability of glycine–(H2O)3 cluster and anion: Zwitterion vs. canonical glycinePark, Sung‐Woo / Im, Suk / Lee, Sungyul / Desfrançois, C. et al. | 2007
- 1328
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Ab initio calculation of the Dzyaloshinskii–Moriya parameters: Spin–orbit GSO‐HF, DFT, and CI approachesTakeda, R. / Yamanaka, S. / Shoji, M. / Yamaguchi, K. et al. | 2007
- 1335
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Interplay of electrostatic and van der Waals forces in coronene dimerObolensky, O. I. / Semenikhina, V. V. / Solov'yov, A. V. / Greiner, W. et al. | 2007
- 1344
-
Features of the potential energy surface for the reaction of HO2 radical with acetoneCours, T. / Canneaux, S. / Bohr, F. et al. | 2007
- 1355
-
Exact quantum solutions of general driven time‐dependent quantum quadratic systemFan, Kaimin / Zheng, Yujun / Ren, Weiyi / Ding, Shiliang et al. | 2007
- 1367
-
Determination of bond dissociation energies using mass spectrometryEl‐Nakat, John Hanna / Ghanem, Noha / Yammine, Paolo / Willett, Gary / Fisher, Keith et al. | 2007
- 1373
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Density functional theory study on the reactions of X− with CH3SY (X, Y = F, Cl, Br, I)Gai, Jing‐Gang / Ren, Yi et al. | 2007
- 1382
-
New implementation of molecular double point‐group symmetry in four‐component relativistic Gaussian‐type spinorsYanai, Takeshi / Harrison, Robert J. / Nakajima, Takahito / Ishikawa, Yasuyuki / Hirao, Kimihiko et al. | 2007
- 1390
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Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarizationRasmussen, Thomas D. / Ren, Pengyu / Ponder, Jay W. / Jensen, Frank et al. | 2007
- 1396
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New class of Non‐Kekulé radical polymethines: Theoretical studyTyutyulkov, N. / Drebov, N. / Staykov, A. / Tadjer, A. et al. | 2007
- 1396
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New class of Non-Kekule radical polymethines: Theoretical studyTyutyulkov, N. / Drebov, N. / Staykov, A. / Tadjer, A. et al. | 2007
- 1396
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New class of Non-Kekulé radical polymethines: Theoretical studyFNR HREF="fn1">FN ID="fn1">Dedicated to the 65th anniversary of Prof. Dr. Fritz Dietz.Tyutyulkov, N. et al. | 2007
- 1405
-
Approximate lower bounds of the Weinstein and Temple varietyMarmorino, M. G. / Bauernfeind, Ryan W. et al. | 2007
- 1415
-
Six‐coordinate Co2+ with imidazole, NH3, and H2O ligands: Approaching spin crossoverSchmiedekamp, Ann M. / Ginnetti, Anthony / Piccione, Brian / Cannon, Kevin / Ryan, M. Dominic et al. | 2007
- 1430
-
Conformational analysis and the binding sites of nitrilotriacetamide: A computational studySingh, Ajeet / Chakraborty, Shampa / Ganguly, Bishwajit et al. | 2007
- 1437
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Double hexagonal chains with maximal energyRen, Haizhen / Zhang, Fuji et al. | 2007
- 1446
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Simplest proof of the Jahn–Teller theorem for molecular systemsPupyshev, Vladimir I. et al. | 2007
- 1454
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Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3&bond;MPH3] complexes (M = Cu, Ag, Au)FNR HREF="fn1">FN ID="fn1">Dedicated to Professor Pekka Pyykkö on the occasion of his 65th birthday.Mendizábal, Fernando et al. | 2007
- 1454
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Theoretical study of the interaction d10‐d8 between Pt(0) and M(I) on the [Pt(PH3)3MPH3] complexes (M = Cu, Ag, Au)Mendizábal, Fernando / Olea‐Azar, Claudio / Miranda, Sebastian et al. | 2007
- 1459
-
Diffusion Monte Carlo study of correlation in the hydrogen moleculeHongo, Kenta / Kawazoe, Yoshiyuki / Yasuhara, Hiroshi et al. | 2007
- 1468
-
DFT‐based QSAR study and molecular design of AHMA derivatives as potent anticancer agentsChen, Jincan / Shen, Yong / Liao, Siyan / Chen, Lanmei / Zheng, Kangcheng et al. | 2007
- 1479
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Substituent effects on noncovalent halogen/π interactions: Theoretical studyLu, Yun‐Xiang / Zou, Jian‐Wei / Wang, Yan‐Hua / Yu, Qing‐Sen et al. | 2007
- 1479
-
Substituent effects on noncovalent halogen/p interactions: Theoretical studyLu, Y. X. / Zou, J. W. / Wang, Y. H. / Yu, Q. S. et al. | 2007
- 1487
-
Theoretical study of the gas‐phase ion pairs SN2 reactions of LiX with CH3SY (X, Y = F, Cl, Br, I)Gai, Jing‐Gang / Ren, Yi et al. | 2007
- 1495
-
DFT studies on the multi‐channel reaction of CH3S+NO2Tang, Yi‐Zhen / Sun, Hao / Pan, Ya‐Ru / Pan, Xiu‐Mei / Wang, Rong‐Shun et al. | 2007
- 1502
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Geometries, vibrational frequencies, and electron affinities of X2Cl (X=C,Si,Ge) clustersHao, Feng‐You / Zhao, Yong‐Fang / Jing, Xiao‐Gong / Li, Xin‐Ying / Liu, Feng‐Li et al. | 2007
- 1508
-
H‐doped PbTiO3: Structure and electronic propertiesStashans, Arvids / Rivera, Richard et al. | 2007
- 1514
-
Study of the oxidative half‐reaction catalyzed by a non‐heme ferrous catalytic center by means of structural and computational methodologiesCicero, Giancarlo / Carbonera, Chiara / Valegård, Karin / Hajdu, Janos / Andersson, Inger / Ranghino, Graziella et al. | 2007
- 1523
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Evaluation of density functional theory methods for the electronic interactions between indole and substituted benzene: Applications to horseradish peroxidaseVan Sickle, Karina / Culberson, Lori Marie / Holzmacher, Jeremy Levin / Cafiero, Mauricio et al. | 2007
- 1532
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Stabilization of an excess electron on molecular surfaces by a pair of HF moleculesJalbout, Abraham F. et al. | 2007
- 1540
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Notice: Jing‐Gang Gai, Yi Ren, Density functional theory study on the reactions of X− with CH3SY (X, Y = F, Cl, Br, I)International Journal of Quantum Chemistry(2006)| 2007
- 1541
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Notice: Jing‐Gang Gai, Yi Ren, Theoretical study of the gas‐phase ion pairs SN2 reactions of LiX with CH3SY (X, Y = F, Cl, Br, I)International Journal of Quantum Chemistry (2006)| 2007