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There are 8046 results for: content related to: Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra

  1. Electronic structure and chemical bonding in the ground and low-lying electronic states of Ta2

    International Journal of Quantum Chemistry

    Volume 111, Issue 7-8, June - July 2011, Pages: 1306–1315, Antonio Carlos Borin and João Paulo Gobbo

    Article first published online : 16 MAR 2010, DOI: 10.1002/qua.22565

  2. Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

    International Journal of Quantum Chemistry

    Volume 109, Issue 14, 15 November 2009, Pages: 3268–3304, Piotr Piecuch, Jeffrey R. Gour and Marta Włoch

    Article first published online : 22 JUL 2009, DOI: 10.1002/qua.22367

  3. Third-order generalized Van Vleck perturbation theory variant of multireference perturbation theory for electron correlation

    International Journal of Quantum Chemistry

    Volume 109, Issue 9, 2009, Pages: 1855–1873, Yuriy G. Khait, Wanyi Jiang and Mark R. Hoffmann

    Article first published online : 6 MAR 2009, DOI: 10.1002/qua.22008

  4. GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives

    International Journal of Quantum Chemistry

    Volume 111, Issue 4, 15 March 2011, Pages: 858–872, Bin Gao, Andreas J. Thorvaldsen and Kenneth Ruud

    Article first published online : 31 AUG 2010, DOI: 10.1002/qua.22886

  5. Atomic term symbols via partitioning techniques

    International Journal of Quantum Chemistry

    Volume 111, Issue 12, October 2011, Pages: 2844–2850, John A. Olson

    Article first published online : 6 OCT 2010, DOI: 10.1002/qua.22765

  6. Calculated rotational and vibrational g factors of LiH X 1Σ+ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra

    International Journal of Quantum Chemistry

    Volume 111, Issue 4, 15 March 2011, Pages: 736–752, S. P. A. Sauer, I. Paidarová, J. Oddershede, K. L. Bak and J. F. Ogilvie

    Article first published online : 12 MAY 2010, DOI: 10.1002/qua.22666

  7. On Randić indices of trees, unicyclic graphs, and bicyclic graphs

    International Journal of Quantum Chemistry

    Volume 111, Issue 12, October 2011, Pages: 2760–2770, Zhibin Du and Bo Zhou

    Article first published online : 18 MAY 2010, DOI: 10.1002/qua.22596

  8. Aromaticity of ionic structures: Investigation and application of NICS value and 4n + 2 rule

    International Journal of Quantum Chemistry

    Volume 110, Issue 6, May 2010, Pages: 1287–1294, Shuhong Xu, Chunlei Wang and Yiping Cui

    Article first published online : 30 JUL 2009, DOI: 10.1002/qua.22222

  9. Kirchhoff index of linear pentagonal chains

    International Journal of Quantum Chemistry

    Volume 110, Issue 9, 5 August 2010, Pages: 1594–1604, Yan Wang and Wenwen Zhang

    Article first published online : 23 JUL 2009, DOI: 10.1002/qua.22318

  10. Terms representing the reorganization of bonding within charge-bond order matrices of reacting molecules

    International Journal of Quantum Chemistry

    Volume 110, Issue 7, June 2010, Pages: 1327–1343, Viktorija Gineityte

    Article first published online : 6 OCT 2009, DOI: 10.1002/qua.22237

  11. On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in FeII (bpy)3

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3385–3393, Coen De Graaf and Carmen Sousa

    Article first published online : 22 FEB 2011, DOI: 10.1002/qua.22991

  12. Composite-system models

    International Journal of Quantum Chemistry

    Volume 110, Issue 15, December 2010, Pages: 2784–2800, D. J. Klein and J. M. Oliva

    Article first published online : 23 SEP 2010, DOI: 10.1002/qua.22830

  13. The electronic terms of the finite-length nanotubes, generated by edge states: A CASSCF study

    International Journal of Quantum Chemistry

    Volume 111, Issue 11, September 2011, Pages: 2592–2601, Mikhail Pavlov and Alexander Ermilov

    Article first published online : 2 JUN 2010, DOI: 10.1002/qua.22650

  14. Orbital invariance issue in multireference methods

    International Journal of Quantum Chemistry

    Volume 110, Issue 14, 15 November 2010, Pages: 2603–2613, Liguo Kong

    Article first published online : 6 OCT 2009, DOI: 10.1002/qua.22401

  15. D∞h B2(BS)2−/2− and Td B(BS)4: Boron sulfide clusters containing BB multiple bonds and B tetrahedral centers

    International Journal of Quantum Chemistry

    Volume 110, Issue 14, 15 November 2010, Pages: 2689–2696, Wen-Zhi Yao, Jin-Chang Guo, Hai-Gang Lu and Si-Dian Li

    Article first published online : 25 NOV 2009, DOI: 10.1002/qua.22452

  16. Substituent effects on SN2 reaction between substituted benzyl chloride and chloride ion in gas phase

    International Journal of Quantum Chemistry

    Volume 111, Issue 5, April 2011, Pages: 1013–1024, A. Ebrahimi, S. M. Habibi-Khorassani and M. Doosti

    Article first published online : 2 FEB 2010, DOI: 10.1002/qua.22474

  17. Residue mutations in [Fe[BOND]Fe]-hydrogenase impedes O2 binding: A QM/MM investigation

    International Journal of Quantum Chemistry

    Volume 110, Issue 9, 5 August 2010, Pages: 1784–1792, Daniela Dogaru, Stefan Motiu and Valentin Gogonea

    Article first published online : 22 OCT 2009, DOI: 10.1002/qua.22331

  18. Theoretical study on electronic structure of (CNC)Fe_2N2 and its N2 elimination mechanism

    International Journal of Quantum Chemistry

    Volume 110, Issue 10, 15 August 2010, Pages: 1880–1889, Xiang Zhang

    Article first published online : 3 NOV 2009, DOI: 10.1002/qua.22382

  19. The proton-coupled proton transfer mechanism, H2O catalysis, and hydrogen tunneling effects in the reaction of HNCH2 with HCOOH in the interstellar medium

    International Journal of Quantum Chemistry

    Volume 110, Issue 14, 15 November 2010, Pages: 2671–2682, Sichuan Xu, Shengrong Deng, Liying Ma, Qiang Shi, Maofa Ge and Xingkang Zhang

    Article first published online : 3 NOV 2009, DOI: 10.1002/qua.22386

  20. Infinite-order functional for nonlinear parameters optimization in explicitly correlated coupled cluster theory

    International Journal of Quantum Chemistry

    Volume 109, Issue 13, 5 November 2009, Pages: 2872–2884, Michal Przybytek, Bogumil Jeziorski and Krzysztof Szalewicz

    Article first published online : 30 APR 2009, DOI: 10.1002/qua.22214