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There are 17247 results for: content related to: The cyclic cluster model at hartree–fock level

  1. Free energy calculations, enhanced by a gaussian ansatz, for the “chemical work” distribution

    Journal of Computational Chemistry

    Volume 35, Issue 13, 15 May 2014, Pages: 1024–1035, Georgios C. Boulougouris

    Article first published online : 24 MAR 2014, DOI: 10.1002/jcc.23590

  2. Monte carlo simulations of proteins at constant pH with generalized born solvent, flexible sidechains, and an effective dielectric boundary

    Journal of Computational Chemistry

    Volume 34, Issue 31, 5 December 2013, Pages: 2742–2756, Savvas Polydorides and Thomas Simonson

    Article first published online : 5 OCT 2013, DOI: 10.1002/jcc.23450

  3. Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 467–478, Tonghao Shen, Neil Qiang Su, Anan Wu and Xin Xu

    Article first published online : 29 DEC 2013, DOI: 10.1002/jcc.23516

  4. Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2

    Journal of Computational Chemistry

    Volume 34, Issue 19, 15 July 2013, Pages: 1686–1696, Yongqing Li, Jiuchuang Yuan, Maodu Chen, Fengcai Ma and Mengtao Sun

    Article first published online : 10 MAY 2013, DOI: 10.1002/jcc.23310

  5. CENCALC: A computational tool for conformational entropy calculations from molecular simulations

    Journal of Computational Chemistry

    Volume 34, Issue 23, 5 September 2013, Pages: 2041–2054, Ernesto Suárez, Natalia Díaz, Jefferson Méndez and Dimas Suárez

    Article first published online : 8 JUN 2013, DOI: 10.1002/jcc.23350

  6. A general, recursive, and open-ended response code

    Journal of Computational Chemistry

    Volume 35, Issue 8, 30 March 2014, Pages: 622–633, Magnus Ringholm, Dan Jonsson and Kenneth Ruud

    Article first published online : 5 FEB 2014, DOI: 10.1002/jcc.23533

  7. Multireference space without first solving the configuration interaction problem

    Journal of Computational Chemistry

    Volume 35, Issue 4, 5 February 2014, Pages: 313–323, Vitaly N. Glushkov and Xavier Assfeld

    Article first published online : 3 DEC 2013, DOI: 10.1002/jcc.23502

  8. Electron localizability indicators from spinor wavefunctions

    Journal of Computational Chemistry

    Volume 35, Issue 7, 15 March 2014, Pages: 565–585, Alexey I. Baranov

    Article first published online : 17 JAN 2014, DOI: 10.1002/jcc.23524

  9. Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO

    Journal of Computational Chemistry

    Volume 35, Issue 7, 15 March 2014, Pages: 553–564, Katharina Krause and Thomas Bredow

    Article first published online : 17 JAN 2014, DOI: 10.1002/jcc.23519

  10. A Bayesian statistical approach of improving knowledge-based scoring functions for protein–ligand interactions

    Journal of Computational Chemistry

    Volume 35, Issue 12, 5 May 2014, Pages: 932–943, Sam Z. Grinter and Xiaoqin Zou

    Article first published online : 13 MAR 2014, DOI: 10.1002/jcc.23579

  11. Rapid determination of RMSDs corresponding to macromolecular rigid body motions

    Journal of Computational Chemistry

    Volume 35, Issue 12, 5 May 2014, Pages: 950–956, Petr Popov and Sergei Grudinin

    Article first published online : 24 FEB 2014, DOI: 10.1002/jcc.23569

  12. Electronegativity estimator built on QTAIM-based domains of the bond electron density

    Journal of Computational Chemistry

    Volume 35, Issue 13, 15 May 2014, Pages: 978–985, David Ferro-Costas, Ignacio Pérez-Juste and Ricardo A. Mosquera

    Article first published online : 9 MAR 2014, DOI: 10.1002/jcc.23574

  13. Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study

    Journal of Computational Chemistry

    Volume 35, Issue 11, 30 April 2014, Pages: 829–838, Panaghiotis Karamanis, Nicolás Otero, Claude Pouchan, Juan José Torres, William Tiznado, Aggelos Avramopoulos and Manthos G. Papadopoulos

    Article first published online : 12 FEB 2014, DOI: 10.1002/jcc.23549

  14. Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2)2 and (PCCP)2

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 479–487, Eric Van Dornshuld and Gregory S. Tschumper

    Article first published online : 9 JAN 2014, DOI: 10.1002/jcc.23522

  15. New accurate benchmark energies for large water clusters: DFT is better than expected

    Journal of Computational Chemistry

    Volume 35, Issue 8, 30 March 2014, Pages: 634–643, Tony Anacker and Joachim Friedrich

    Article first published online : 30 JAN 2014, DOI: 10.1002/jcc.23539

  16. Investigation of the distinction between van der Waals interaction and chemical bonding based on the PAEM-MO diagram

    Journal of Computational Chemistry

    Volume 35, Issue 13, 15 May 2014, Pages: 965–977, Dong-Xia Zhao and Zhong-Zhi Yang

    Article first published online : 24 FEB 2014, DOI: 10.1002/jcc.23570

  17. Efficient computation of root mean square deviations under rigid transformations

    Journal of Computational Chemistry

    Volume 35, Issue 10, 15 April 2014, Pages: 765–771, Anna K. Hildebrandt, Matthias Dietzen, Thomas Lengauer, Hans-Peter Lenhof, Ernst Althaus and Andreas Hildebrandt

    Article first published online : 19 DEC 2013, DOI: 10.1002/jcc.23513

  18. Fully atomistic molecular-mechanical model of liquid alkane oils: Computational validation

    Journal of Computational Chemistry

    Volume 35, Issue 10, 15 April 2014, Pages: 776–788, Tsvetan K. Zahariev, Radomir I. Slavchov, Alia V. Tadjer and Anela N. Ivanova

    Article first published online : 19 FEB 2014, DOI: 10.1002/jcc.23546

  19. Maxima of |Ψ|2: A connection between quantum mechanics and Lewis structures

    Journal of Computational Chemistry

    Volume 35, Issue 11, 30 April 2014, Pages: 854–864, Arne Lüchow

    Article first published online : 16 FEB 2014, DOI: 10.1002/jcc.23561

  20. Highly asymmetric electrolytes in the primitive model: Hypernetted chain solution in arbitrary spatial dimensions

    Journal of Computational Chemistry

    Volume 35, Issue 4, 5 February 2014, Pages: 275–289, Marco Heinen, Elshad Allahyarov and Hartmut Löwen

    Article first published online : 9 OCT 2013, DOI: 10.1002/jcc.23446