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There are 59981 results for: content related to: NWChem: scalable parallel computational chemistry

  1. From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 5, September/October 2013, Pages: 482–503, Dieter Cremer

    Article first published online : 9 JAN 2013, DOI: 10.1002/wcms.1131

  2. Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 2, March/April 2012, Pages: 351–374, Hans-Dieter Meyer

    Article first published online : 7 SEP 2011, DOI: 10.1002/wcms.87

  3. Resonance energy flow dynamics of coherently delocalized excitons in biological and macromolecular systems: Recent theoretical advances and open issues

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 1, January/February 2013, Pages: 84–104, Seogjoo Jang and Yuan-Chung Cheng

    Article first published online : 8 AUG 2012, DOI: 10.1002/wcms.1111

  4. Explicitly correlated electronic structure theory from R12/F12 ansätze

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 1, January/February 2012, Pages: 114–125, Seiichiro Ten-no and Jozef Noga

    Article first published online : 26 MAY 2011, DOI: 10.1002/wcms.68

  5. Local modes in vibration–rotation spectroscopy

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 3, May/June 2012, Pages: 494–512, Per Jensen

    Article first published online : 17 JAN 2012, DOI: 10.1002/wcms.1089

  6. Multi-electron integrals

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 2, March/April 2012, Pages: 290–303, Simen Reine, Trygve Helgaker and Roland Lindh

    Article first published online : 6 JUL 2011, DOI: 10.1002/wcms.78

  7. Excited state coupled cluster methods

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 4, July/August 2012, Pages: 566–584, Kristian Sneskov and Ove Christiansen

    Article first published online : 21 NOV 2011, DOI: 10.1002/wcms.99

  8. Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 2, March/April 2013, Pages: 123–142, Joseph Vincent Ortiz

    Article first published online : 25 SEP 2012, DOI: 10.1002/wcms.1116

  9. Coupled-cluster theory and its equation-of-motion extensions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 1, January/February 2012, Pages: 126–138, Rodney J. Bartlett

    Article first published online : 25 JUL 2011, DOI: 10.1002/wcms.76

  10. Linear-scaling self-consistent field methods for large molecules

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 6, November/December 2013, Pages: 614–636, Jörg Kussmann, Matthias Beer and Christian Ochsenfeld

    Article first published online : 16 JAN 2013, DOI: 10.1002/wcms.1138

  11. Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 4, July/August 2011, Pages: 509–530, Dieter Cremer

    Article first published online : 11 MAY 2011, DOI: 10.1002/wcms.58

  12. Polarizable continuum model

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 3, May/June 2012, Pages: 386–404, Benedetta Mennucci

    Article first published online : 17 JAN 2012, DOI: 10.1002/wcms.1086

  13. Spin-component-scaled electron correlation methods

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 6, November/December 2012, Pages: 886–906, Stefan Grimme, Lars Goerigk and Reinhold F. Fink

    Article first published online : 22 JUN 2012, DOI: 10.1002/wcms.1110

  14. Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 3, May/June 2013, Pages: 296–316, Manikandan Paranjothy, Rui Sun, Yu Zhuang and William L. Hase

    Article first published online : 16 NOV 2012, DOI: 10.1002/wcms.1132

  15. Resummation methods

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 5, September/October 2012, Pages: 743–761, David Z. Goodson

    Article first published online : 8 NOV 2011, DOI: 10.1002/wcms.92

  16. Elementary electron transfer reactions: from basic concepts to recent computational advances

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 6, November/December 2013, Pages: 542–559, Raffaele Borrelli and Andrea Peluso

    Article first published online : 18 MAR 2013, DOI: 10.1002/wcms.1147

  17. Low entanglement wavefunctions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 6, November/December 2012, Pages: 907–920, Garnet Kin-Lic Chan

    Article first published online : 25 MAY 2012, DOI: 10.1002/wcms.1095

  18. State-specific multireference coupled-cluster theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 2, March/April 2013, Pages: 176–197, Andreas Köhn, Matthias Hanauer, Leonie Anna Mück, Thomas-Christian Jagau and Jürgen Gauss

    Article first published online : 16 OCT 2012, DOI: 10.1002/wcms.1120

  19. Quantum Monte Carlo methods

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 3, May/June 2011, Pages: 388–402, Arne Lüchow

    Article first published online : 11 APR 2011, DOI: 10.1002/wcms.40

  20. Computing ro-vibrational spectra of van der Waals molecules

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 6, November/December 2011, Pages: 952–963, Tucker Carrington Jr. and Xiao-Gang Wang

    Article first published online : 17 AUG 2011, DOI: 10.1002/wcms.73