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There are 12083 results for: content related to: Analytic energy derivatives in relativistic quantum chemistry

  1. Adaptive machine learning framework to accelerate ab initio molecular dynamics

    International Journal of Quantum Chemistry

    Venkatesh Botu and Rampi Ramprasad

    Article first published online : 23 DEC 2014, DOI: 10.1002/qua.24836

  2. 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

    Article first published online : 28 JAN 2014, DOI: 10.1002/nme.4636

  3. High-resolution, large dynamic range field map estimation

    Magnetic Resonance in Medicine

    Volume 71, Issue 1, January 2014, Pages: 105–117, Joseph Dagher, Timothy Reese and Ali Bilgin

    Article first published online : 11 FEB 2013, DOI: 10.1002/mrm.24636

  4. 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

    Article first published online : 24 FEB 2014, DOI: 10.1002/qua.24639

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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

    Article first published online : 14 MAR 2014, DOI: 10.1002/qua.24662

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    Perspectives of APSG-based multireference perturbation theories

    International Journal of Quantum Chemistry

    Volume 114, Issue 16, August 15, 2014, Pages: 1048–1052, Péter Jeszenszki, Péter R. Nagy, Tamás Zoboki, Ágnes Szabados and Péter R. Surján

    Article first published online : 24 FEB 2014, DOI: 10.1002/qua.24634

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    Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1102–1107, Erik D. Hedegård, Hans Jørgen Aa. Jensen and Jacob Kongsted

    Article first published online : 19 FEB 2014, DOI: 10.1002/qua.24632

  8. Water vapour adsorption by a coffee-based microporous carbon: effect on CO2 capture

    Journal of Chemical Technology and Biotechnology

    Marta G Plaza, Ana Silvia González, Fernando Rubiera and Covadonga Pevida

    Article first published online : 6 FEB 2015, DOI: 10.1002/jctb.4636

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    Beyond pairwise additivity in London dispersion interactions

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1157–1161, John F. Dobson

    Article first published online : 19 FEB 2014, DOI: 10.1002/qua.24635

  10. Hohenberg–Kohn theorems in the presence of magnetic field

    International Journal of Quantum Chemistry

    Volume 114, Issue 12, 15 June 2014, Pages: 782–795, Andre Laestadius and Michael Benedicks

    Article first published online : 18 APR 2014, DOI: 10.1002/qua.24668

  11. A density functional study on the pKa of small polyprotic molecules

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1128–1134, Takeshi Baba, Toru Matsui, Katsumasa Kamiya, Masayoshi Nakano and Yasuteru Shigeta

    Article first published online : 19 FEB 2014, DOI: 10.1002/qua.24631

  12. 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

    Article first published online : 10 FEB 2014, DOI: 10.1002/qua.24620

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    Computational methods of quantum reaction dynamics

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1183–1198, Gunnar Nyman

    Article first published online : 11 MAR 2014, DOI: 10.1002/qua.24661

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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

    Article first published online : 18 JUN 2014, DOI: 10.1002/qua.24721

  15. Zonal flows and magnetic fields driven by large-amplitude Rossby-Alfvén-Khantadze waves in the E-layer ionosphere

    Journal of Geophysical Research: Space Physics

    Volume 118, Issue 12, December 2013, Pages: 7822–7833, T. D. Kaladze, W. Horton, L. Z. Kahlon, O. Pokhotelov and O. Onishchenko

    Article first published online : 5 DEC 2013, DOI: 10.1002/2013JA019415

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    Quantum monte carlo methods for constrained systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 10, 15 May 2014, Pages: 611–625, Sarah Wolf, Emanuele Curotto and Massimo Mella

    Article first published online : 28 FEB 2014, DOI: 10.1002/qua.24647

  17. Provably stable and time-accurate extensions of Runge–Kutta schemes for CFD computations on moving grids

    International Journal for Numerical Methods in Fluids

    Volume 69, Issue 7, 10 July 2012, Pages: 1249–1270, Sebastien Brogniez, Ajaykumar Rajasekharan and Charbel Farhat

    Article first published online : 15 JUL 2011, DOI: 10.1002/fld.2636

  18. Some Hesitant Fuzzy Information Aggregation Operators Based on Einstein Operational Laws

    International Journal of Intelligent Systems

    Volume 29, Issue 4, April 2014, Pages: 320–340, Dejian Yu

    Article first published online : 3 JAN 2014, DOI: 10.1002/int.21636

  19. Design of LMI-based sliding mode controller with an exponential policy for a class of underactuated systems

    Complexity

    Saleh Mobayen

    Article first published online : 1 DEC 2014, DOI: 10.1002/cplx.21636

  20. Constrained kernelized partial least squares

    Journal of Chemometrics

    Volume 28, Issue 10, October 2014, Pages: 762–772, Siamak Salari Sharif, James P. Reilly and John F. MacGregor

    Article first published online : 27 MAY 2014, DOI: 10.1002/cem.2636