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There are 18407 results for: content related to: Analytic energy derivatives in relativistic quantum chemistry

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    Tensor product methods and entanglement optimization for ab initio quantum chemistry

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1342–1391, Szilárd Szalay, Max Pfeffer, Valentin Murg, Gergely Barcza, Frank Verstraete, Reinhold Schneider and Örs Legeza

    Version of Record online : 25 MAY 2015, DOI: 10.1002/qua.24898

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521

  3. Bayesian informative dropout model for longitudinal binary data with random effects using conditional and joint modeling approaches

    Biometrical Journal

    Volume 58, Issue 3, May 2016, Pages: 549–569, Jennifer S. K. Chan

    Version of Record online : 15 OCT 2015, DOI: 10.1002/bimj.201400064

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    Basics of the spin Hamiltonian formalism

    International Journal of Quantum Chemistry

    Volume 114, Issue 22, November 15, 2014, Pages: 1495–1512, Mohammad Mostafanejad

    Version of Record online : 18 JUN 2014, DOI: 10.1002/qua.24721

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    Invariance of molecular response properties under a coordinate translation

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1364–1392, Paolo Lazzeretti

    Version of Record online : 14 MAR 2014, DOI: 10.1002/qua.24662

  6. Israfil I. Guseinov: A pioneer of the quantum theory of atomic, molecular, and nuclear systems*

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 361–366, Bahtiyar A. Mamedov

    Version of Record online : 5 NOV 2013, DOI: 10.1002/qua.24574

  7. Compatible Hamilton cycles in random graphs

    Random Structures & Algorithms

    Volume 49, Issue 3, October 2016, Pages: 533–557, Michael Krivelevich, Choongbum Lee and Benny Sudakov

    Version of Record online : 15 FEB 2016, DOI: 10.1002/rsa.20636

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    Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1327–1349, António J. C. Varandas

    Version of Record online : 21 NOV 2013, DOI: 10.1002/qua.24580

  9. Quadratic velocity-linear stress interpolations in limit analysis

    International Journal for Numerical Methods in Engineering

    Volume 98, Issue 7, 18 May 2014, Pages: 469–491, Nestor Zouain, Lavinia Borges and José Luís Silveira

    Version of Record online : 28 JAN 2014, DOI: 10.1002/nme.4636

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    A general method to describe intersystem crossing dynamics in trajectory surface hopping

    International Journal of Quantum Chemistry

    Volume 115, Issue 18, September 15, 2015, Pages: 1215–1231, Sebastian Mai, Philipp Marquetand and Leticia González

    Version of Record online : 6 MAR 2015, DOI: 10.1002/qua.24891

  11. Unpaired electrons, spin polarization, and bond orders in radicals from the 2-RDM in orbital spaces: Basic notions and testing calculations

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 696–707, Padeleimon Karafiloglou and Katerina Kyriakidou

    Version of Record online : 10 FEB 2014, DOI: 10.1002/qua.24620

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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

  13. Remedying Illegal Actions of Judgment Proof Injurers Via Contracts, Fines and Sanctions

    Managerial and Decision Economics

    Volume 35, Issue 7, October 2014, Pages: 474–492, Akihiro Watabe

    Version of Record online : 7 AUG 2013, DOI: 10.1002/mde.2636

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    Kinematics of age mixing in advection-dispersion models

    Water Resources Research

    Volume 49, Issue 12, December 2013, Pages: 8539–8551, Paolo Benettin, Andrea Rinaldo and Gianluca Botter

    Version of Record online : 19 DEC 2013, DOI: 10.1002/2013WR014708

  15. A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1019–1029, Hristina R. Zhekova, Michael Seth and Tom Ziegler

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24624

  16. Molecular switch properties of 7-hydroxyquinoline compounds

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1135–1145, András Csehi, Gábor J. Halász and Ágnes Vibók

    Version of Record online : 24 FEB 2014, DOI: 10.1002/qua.24639

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    Global optimization of clusters using electronic structure methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2091–2109, Sven Heiles and Roy L. Johnston

    Version of Record online : 18 MAY 2013, DOI: 10.1002/qua.24462

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    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

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    The validities of centrifugal sudden approximations in chemical reaction dynamics

    International Journal of Quantum Chemistry

    Volume 115, Issue 13, July 5, 2015, Pages: 803–816, Tianshu Chu, Dongyue Liang, Jinmei Xu and Shunle Dong

    Version of Record online : 6 APR 2015, DOI: 10.1002/qua.24913

  20. Synthesis and application of a real-time model-free behavioral controller with bumpless switching mechanism

    International Journal of Adaptive Control and Signal Processing

    Volume 30, Issue 5, May 2016, Pages: 736–749, Tushar Jain and Joseph J. Yamé

    Version of Record online : 8 OCT 2015, DOI: 10.1002/acs.2636