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There are 1826979 results for: content related to: The force matching approach to multiscale simulations: Merits, shortcomings, and future perspectives

  1. 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

  2. Multiscale modeling of protein adsorption and transport in macroporous and polymer-grafted ion exchangers

    AIChE Journal

    Volume 60, Issue 11, November 2014, Pages: 3888–3901, Joseph E. Basconi, Giorgio Carta and Michael R. Shirts

    Version of Record online : 30 SEP 2014, DOI: 10.1002/aic.14621

  3. Insider Trading around Dividend Announcements: Theory and Evidence

    The Journal of Finance

    Volume 46, Issue 4, September 1991, Pages: 1361–1389, KOSE JOHN and LARRY H. P. LANG

    Version of Record online : 30 APR 2012, DOI: 10.1111/j.1540-6261.1991.tb04621.x

  4. 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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    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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    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

  7. Electron quantum optics as quantum signal processing

    physica status solidi (b)

    Volume 254, Issue 3, March 2017, B. Roussel, C. Cabart, G. Fève, E. Thibierge and P. Degiovanni

    Version of Record online : 23 JAN 2017, DOI: 10.1002/pssb.201600621

  8. Is the International Convergence of Capital Adequacy Regulation Desirable?

    The Journal of Finance

    Volume 58, Issue 6, December 2003, Pages: 2745–2782, Viral V. Acharya

    Version of Record online : 7 NOV 2003, DOI: 10.1046/j.1540-6261.2003.00621.x

  9. 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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    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

  12. Path integral Monte Carlo calculations of calcium-doped 4He clusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1318–1326, Rocío Rodríguez-Cantano, Tomás González-Lezana, Pablo Villarreal, David López-Durán, Franco A. Gianturco and Gerardo Delgado-Barrio

    Version of Record online : 12 FEB 2014, DOI: 10.1002/qua.24622

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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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    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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    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

  16. 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

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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. Ab initio spectroscopic study for the NaRb molecule in ground and excited states

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 731–747, Maha Chaieb, Héla Habli, Leila Mejrissi, Brahim Oujia and Florent Xavier Gadéa

    Version of Record online : 13 MAR 2014, DOI: 10.1002/qua.24664

  19. Constraining the relative importance of raindrop- and flow-driven sediment transport mechanisms in postwildfire environments and implications for recovery time scales

    Journal of Geophysical Research: Earth Surface

    Volume 121, Issue 11, November 2016, Pages: 2211–2237, Luke A. McGuire, Jason W. Kean, Dennis M. Staley, Francis K. Rengers and Thad A. Wasklewicz

    Version of Record online : 22 NOV 2016, DOI: 10.1002/2016JF003867

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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