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There are 49841 results for: content related to: PDECO: Parallel differential evolution for clusters optimization

  1. iVI: An iterative vector interaction method for large eigenvalue problems

    Journal of Computational Chemistry

    Volume 38, Issue 29, November 5, 2017, Pages: 2481–2499, Chao Huang, Wenjian Liu, Yunlong Xiao and Mark R. Hoffmann

    Version of Record online : 10 AUG 2017, DOI: 10.1002/jcc.24907

  2. Pentaatomic planar tetracoordinate silicon with 14 valence electrons: A large-scale global search of SiXnYmq (n + m = 4; q = 0, ±1, −2; X, Y = main group elements from H to Br)

    Journal of Computational Chemistry

    Volume 36, Issue 6, March 5, 2015, Pages: 355–360, Jing Xu and Yi-hong Ding

    Version of Record online : 27 NOV 2014, DOI: 10.1002/jcc.23792

  3. A polarizable dipole–dipole interaction model for evaluation of the interaction energies for N[BOND]H···O[DOUBLE BOND]C and C[BOND]H···O[DOUBLE BOND]C hydrogen-bonded complexes

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 415–426, Shu-Shi Li, Cui-Ying Huang, Jiao-Jiao Hao and Chang-Sheng Wang

    Version of Record online : 30 OCT 2013, DOI: 10.1002/jcc.23473

  4. A strategy to find minimal energy nanocluster structures

    Journal of Computational Chemistry

    Volume 34, Issue 29, 5 November 2013, Pages: 2548–2556, José Rogan, Alejandro Varas, Juan Alejandro Valdivia and Miguel Kiwi

    Version of Record online : 26 AUG 2013, DOI: 10.1002/jcc.23419

  5. A global search procedure for parameter estimation in neural spatial interaction modelling

    Papers in Regional Science

    Volume 78, Issue 2, April 1999, Pages: 119–134, Manfred M. Fischer, Kateřina Hlaváčková-Schindler and Martin Reismann

    Version of Record online : 14 JAN 2005, DOI: 10.1111/j.1435-5597.1999.tb00736.x

  6. Low-energy structures of benzene clusters with a novel accurate potential surface

    Journal of Computational Chemistry

    Volume 36, Issue 31, December 5, 2015, Pages: 2291–2301, M. Bartolomei, F. Pirani and J. M. C. Marques

    Version of Record online : 30 SEP 2015, DOI: 10.1002/jcc.24201

  7. Electronic stress tensor analysis of molecules in gas phase of CVD process for gesbte alloy

    Journal of Computational Chemistry

    Volume 36, Issue 16, June 15, 2015, Pages: 1240–1251, Hiroo Nozaki, Yuji Ikeda, Kazuhide Ichikawa and Akitomo Tachibana

    Version of Record online : 23 APR 2015, DOI: 10.1002/jcc.23920

  8. A hybrid global optimization algorithm and its application to parameter estimation problems

    Asia-Pacific Journal of Chemical Engineering

    Volume 6, Issue 3, May/June 2011, Pages: 379–390, H. Zhang and G.P. Rangaiah

    Version of Record online : 4 MAR 2011, DOI: 10.1002/apj.548

  9. You have full text access to this OnlineOpen article
    FEREBUS: Highly parallelized engine for kriging training

    Journal of Computational Chemistry

    Volume 37, Issue 29, November 5, 2016, Pages: 2606–2616, Nicodemo Di Pasquale, Michael Bane, Stuart J. Davie and Paul L. A. Popelier

    Version of Record online : 21 SEP 2016, DOI: 10.1002/jcc.24486

  10. Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 130–149, Fabien Cailliez, Arnaud Bourasseau and Pascal Pernot

    Version of Record online : 25 OCT 2013, DOI: 10.1002/jcc.23475

  11. Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density

    Journal of Computational Chemistry

    Volume 37, Issue 20, July 30, 2016, Pages: 1924–1934, Hiroo Nozaki, Yosuke Fujii, Kazuhide Ichikawa, Taku Watanabe, Yuichi Aihara and Akitomo Tachibana

    Version of Record online : 27 MAY 2016, DOI: 10.1002/jcc.24409

  12. A toolchain for the automatic generation of computer codes for correlated wavefunction calculations

    Journal of Computational Chemistry

    Volume 38, Issue 21, August 5, 2017, Pages: 1853–1868, Martin Krupička, Kantharuban Sivalingam, Lee Huntington, Alexander A. Auer and Frank Neese

    Version of Record online : 13 JUN 2017, DOI: 10.1002/jcc.24833

  13. A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

    Journal of Computational Chemistry

    Volume 35, Issue 21, August 5, 2014, Pages: 1577–1591, Mike Devereux, Nohad Gresh, Jean-Philip Piquemal and Markus Meuwly

    Version of Record online : 25 JUN 2014, DOI: 10.1002/jcc.23661

  14. MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller–Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers

    Journal of Computational Chemistry

    Volume 38, Issue 8, March 30, 2017, Pages: 489–507, Michio Katouda and Takahito Nakajima

    Version of Record online : 29 JAN 2017, DOI: 10.1002/jcc.24701

  15. Theoretical insights into the nature of Pt[BOND]Sn bond: Reevaluating the bonding/back-bonding properties of trichlorostannate with comparison to the cyano ligand

    Journal of Computational Chemistry

    Volume 38, Issue 19, July 15, 2017, Pages: 1712–1726, Tamara Papp, László Kollár and Tamás Kégl

    Version of Record online : 10 MAY 2017, DOI: 10.1002/jcc.24815

  16. Breaking the polar-nonpolar division in solvation free energy prediction

    Journal of Computational Chemistry

    Bao Wang, Chengzhang Wang, Kedi Wu and Guo-Wei Wei

    Version of Record online : 11 NOV 2017, DOI: 10.1002/jcc.25107

  17. Diversity and disparity ‘down under’: Systematics, biogeography and reproductive modes of the ‘marsupial’ freshwater Thiaridae (Caenogastropoda, Cerithioidea) in Australia

    Zoosystematics and Evolution

    Volume 85, Issue 2, September 2009, Pages: 199–275, Matthias Glaubrecht, Nora Brinkmann and Judith Pöppe

    Version of Record online : 23 SEP 2009, DOI: 10.1002/zoos.200900004

  18. SLIM: An improved generalized Born implicit membrane model

    Journal of Computational Chemistry

    Volume 35, Issue 28, October 30, 2014, Pages: 2027–2039, Julia Setzler, Carolin Seith, Martin Brieg and Wolfgang Wenzel

    Version of Record online : 22 SEP 2014, DOI: 10.1002/jcc.23717

  19. You have full text access to this OnlineOpen article
    Visualizing energy landscapes with metric disconnectivity graphs

    Journal of Computational Chemistry

    Volume 35, Issue 20, July 30, 2014, Pages: 1481–1490, Lewis C. Smeeton, Mark T. Oakley and Roy L. Johnston

    Version of Record online : 28 MAY 2014, DOI: 10.1002/jcc.23643

  20. An open-source framework for analyzing N-electron dynamics. I. Multideterminantal wave functions

    Journal of Computational Chemistry

    Volume 38, Issue 17, June 30, 2017, Pages: 1515–1527, Vincent Pohl, Gunter Hermann and Jean Christophe Tremblay

    Version of Record online : 24 APR 2017, DOI: 10.1002/jcc.24792