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There are 1269 results for: content related to: Nonadiabatic relaxation dynamics of water anion cluster and its isotope effects by ring-polymer molecular dynamics simulation

  1. You have full text access to this OnlineOpen article
    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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    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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    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

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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

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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

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    Recent advances in the linearized semiclassical initial value representation/classical Wigner model for the thermal correlation function

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 657–670, Jian Liu

    Version of Record online : 11 FEB 2015, DOI: 10.1002/qua.24872

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    An overview of continuum models for nonequilibrium solvation: Popular theories and new challenge

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 700–721, Xiang-Yuan Li

    Version of Record online : 4 APR 2015, DOI: 10.1002/qua.24901

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    Geometric phases in quantum information

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1311–1326, Erik Sjöqvist

    Version of Record online : 30 MAY 2015, DOI: 10.1002/qua.24941

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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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    Calculation of response properties with the normalized elimination of the small component method

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 993–1005, Michael Filatov, Wenli Zou and Dieter Cremer

    Version of Record online : 14 NOV 2013, DOI: 10.1002/qua.24578

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    Analytic energy derivatives in relativistic quantum chemistry

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1108–1127, Lan Cheng, Stella Stopkowicz and Jürgen Gauss

    Version of Record online : 24 FEB 2014, DOI: 10.1002/qua.24636

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    CRYSTAL14: A program for the ab initio investigation of crystalline solids

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1287–1317, Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich-Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat and Bernard Kirtman

    Version of Record online : 11 MAR 2014, DOI: 10.1002/qua.24658

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    The radical pair mechanism and the avian chemical compass: Quantum coherence and entanglement

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1327–1341, Yiteng Zhang, Gennady P. Berman and Sabre Kais

    Version of Record online : 16 JUN 2015, DOI: 10.1002/qua.24943

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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

  15. Spherical confinement of coulombic systems inside an impenetrable box: H atom and the Hulthén potential

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 937–947, Amlan K. Roy

    Version of Record online : 10 MAY 2015, DOI: 10.1002/qua.24929

  16. 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

  18. 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

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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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    Quantumness of correlations and Maxwell's demon in molecular excitations created by neutron scattering

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 909–929, C. A. Chatzidimitriou-Dreismann

    Version of Record online : 15 MAY 2015, DOI: 10.1002/qua.24935