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There are 12868 results for: content related to: Exchange, correlation, and the effective mass m * of electrons in two-dimensional layers calculated via a DFT-based classical map

  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

    Version of Record 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

    Version of Record online : 22 JUL 2009, DOI: 10.1002/qua.22367

  3. Theoretical calculations of transition probabilities and oscillator strengths for Ti III and Ti IV

    International Journal of Quantum Chemistry

    Volume 109, Issue 2, 2009, Pages: 145–159, Tian-Yi Zhang, Neng-Wu Zheng and Dong-Xia Ma

    Version of Record online : 25 AUG 2008, DOI: 10.1002/qua.21773

  4. Complete set of solutions of the generalized Bloch equation

    International Journal of Quantum Chemistry

    Volume 80, Issue 4-5, 2000, Pages: 757–781, K. Kowalski and P. Piecuch

    Version of Record online : 20 OCT 2000, DOI: 10.1002/1097-461X(2000)80:4/5<757::AID-QUA25>3.0.CO;2-A

  5. Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution

    International Journal of Quantum Chemistry

    Volume 112, Issue 13, 5 July 2012, Pages: 2547–2560, R. Cammi

    Version of Record online : 21 JAN 2012, DOI: 10.1002/qua.23271

  6. Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1775–1786, Padeleimon Karafiloglou and Katerina Kyriakidou

    Version of Record online : 6 FEB 2013, DOI: 10.1002/qua.24399

  7. Theory of strongly correlated electron systems. I. Intersite Coulomb interaction and the approximation of renormalized fermions in total energy calculations

    International Journal of Quantum Chemistry

    Volume 102, Issue 6, 2005, Pages: 1019–1045, I. Sandalov, U. Lundin and O. Eriksson

    Version of Record online : 7 JAN 2005, DOI: 10.1002/qua.20210

  8. Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1556–1561, Félix Moncada, Lalita S. Uribe, Jonathan Romero and Andrés Reyes

    Version of Record online : 14 NOV 2012, DOI: 10.1002/qua.24360

  9. Local HSAB rationalization of diels–alder reactions by means of ab initio and ABEEMσπ methods: Stereoselectivity and reaction rate

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1116–1127, Dong-Xia Zhao, Zhen-Zhen Xu and Zhong-Zhi Yang

    Version of Record online : 24 MAY 2012, DOI: 10.1002/qua.24173

  10. Structure and dissociation energy of weakly bound Hmath image (n = 5−8) complexes

    International Journal of Quantum Chemistry

    Volume 107, Issue 4, 2007, Pages: 988–997, Hyun-Il Seo, Ju-Yong Sun, Chang-Ho Shin and Seung-Joon Kim

    Version of Record online : 17 OCT 2006, DOI: 10.1002/qua.21212

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    Spin in density-functional theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 23, 5 December 2012, Pages: 3661–3684, Christoph R. Jacob and Markus Reiher

    Version of Record online : 22 AUG 2012, DOI: 10.1002/qua.24309

  12. Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO2, and various amines

    International Journal of Quantum Chemistry

    Volume 103, Issue 2, 2005, Pages: 198–214, Shyh-Jong Chen, Cheng Chen and Yaw-Shun Hong

    Version of Record online : 8 FEB 2005, DOI: 10.1002/qua.20502

  13. Highly accurate numerical results for three-center nuclear attraction and two-electron Coulomb and exchange integrals over Slater-type functions

    International Journal of Quantum Chemistry

    Volume 100, Issue 2, 2004, Pages: 172–183, Hassan Safouhi

    Version of Record online : 19 JUL 2004, DOI: 10.1002/qua.20209

  14. Second-order effects in the Hückel model of perturbed alternant hydrocarbons and their coincidence for specific one- and two-center perturbations

    International Journal of Quantum Chemistry

    Volume 106, Issue 9, 2006, Pages: 2145–2160, V. Gineityte

    Version of Record online : 17 MAR 2006, DOI: 10.1002/qua.20978

  15. Photoabsorption spectroscopy of dimethyl sulfoxide at the O1s, C1s, S2s, and S2p Regions: A comparison with acetone

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3421–3433, Thays C. M. Leite, Ana L. F. de Barros, Glaucio B. Ferreira, Antonio C. O. Guerra and Cássia C. Turci

    Version of Record online : 6 AUG 2012, DOI: 10.1002/qua.24285

  16. Gauge function optimization 2: An accurately solvable model

    International Journal of Quantum Chemistry

    Volume 112, Issue 6, 15 March 2012, Pages: 1620–1641, Atsushi Kubo

    Version of Record online : 11 JUL 2011, DOI: 10.1002/qua.23176

  17. A generalized BEC picture of superconductors

    International Journal of Quantum Chemistry

    Volume 112, Issue 18, 15 September 2012, Pages: 3018–3024, M. Grether, M. de Llano and V. V. Tolmachev

    Version of Record online : 9 JUN 2012, DOI: 10.1002/qua.24193

  18. Study of simulation method of time evolution in rigged QED

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 190–202, Kazuhide Ichikawa, Masahiro Fukuda and Akitomo Tachibana

    Version of Record online : 7 APR 2012, DOI: 10.1002/qua.24087

  19. Some spin and spin-free aspects of coulomb correlation in molecules

    International Journal of Quantum Chemistry

    Volume 112, Issue 17, 5 September 2012, Pages: 2915–2923, A. V. Luzanov

    Version of Record online : 3 APR 2012, DOI: 10.1002/qua.24101

  20. Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2128–2149, Piotr Piecuch, Jeffrey R. Gour and Marta Włoch

    Version of Record online : 3 JUN 2008, DOI: 10.1002/qua.21745