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There are 4242 results for: content related to: Acceleration of coarse grain molecular dynamics on GPU architectures

  1. Density functional study of electronic,bonding, and vibrational properties of Ca (NH2BH3)2

    Journal of Computational Chemistry

    Volume 33, Issue 9, 5 April 2012, Pages: 987–997, Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari and G. Vaitheeswaran

    Version of Record online : 13 FEB 2012, DOI: 10.1002/jcc.22929

  2. Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2187–2209, Dadi Dai, Hongjun Xiang and Myung-Hwan Whangbo

    Version of Record online : 16 MAY 2008, DOI: 10.1002/jcc.21011

  3. Diagnosis of the performance of the state-specific multireference coupled-cluster method with different truncation schemes

    Journal of Computational Chemistry

    Volume 33, Issue 14, 30 May 2012, Pages: 1285–1303, Uttam Sinha Mahapatra and Sudip Chattopadhyay

    Version of Record online : 15 MAR 2012, DOI: 10.1002/jcc.22960

  4. A hierarchical algorithm for fast debye summation with applications to small angle scattering

    Journal of Computational Chemistry

    Volume 33, Issue 25, 30 September 2012, Pages: 1981–1996, Nail A. Gumerov, Konstantin Berlin, David Fushman and Ramani Duraiswami

    Version of Record online : 18 JUN 2012, DOI: 10.1002/jcc.23025

  5. Vertical spectrum of the C2Hmath image system. An open shell (SC)2-CAS-SDCI study

    Journal of Computational Chemistry

    Volume 24, Issue 5, 15 April 2003, Pages: 609–617, José Pitarch-Ruiz, José Sánchez-Marín and Daniel Maynau

    Version of Record online : 4 MAR 2003, DOI: 10.1002/jcc.10183

  6. Stochastic model for photoinduced anisotropy

    Journal of Computational Chemistry

    Volume 33, Issue 10, 15 April 2012, Pages: 1015–1022, Valentina Cantatore, Giovanni Granucci and Maurizio Persico

    Version of Record online : 13 FEB 2012, DOI: 10.1002/jcc.22931

  7. Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water

    Journal of Computational Chemistry

    Volume 31, Issue 1, 15 January 2010, Pages: 1–23, Halvor S. Hansen and Philippe H. Hünenberger

    Version of Record online : 1 MAY 2009, DOI: 10.1002/jcc.21253

  8. Beta-decomposition for the volume and area of the union of three-dimensional balls and their offsets

    Journal of Computational Chemistry

    Volume 33, Issue 13, 15 May 2012, Pages: 1252–1273, Deok-Soo Kim, Joonghyun Ryu, Hayong Shin and Youngsong Cho

    Version of Record online : 7 MAR 2012, DOI: 10.1002/jcc.22956

  9. Electron localization and delocalization indices for solids

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2064–2076, Alexey I. Baranov and Miroslav Kohout

    Version of Record online : 29 APR 2011, DOI: 10.1002/jcc.21784

  10. High-level ab initio calculations on HGeCl and the equilibrium geometry of the Ã1A″ state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl

    Journal of Computational Chemistry

    Volume 31, Issue 3, February 2010, Pages: 476–491, Daniel K. W. Mok, Foo-Tim Chau, Edmond P. F. Lee and John M. Dyke

    Version of Record online : 4 JUN 2009, DOI: 10.1002/jcc.21331

  11. Translation of STO charge distributions

    Journal of Computational Chemistry

    Volume 26, Issue 8, June 2005, Pages: 846–855, J. Fernández Rico, R. López, I. Ema and G. Ramírez

    Version of Record online : 7 APR 2005, DOI: 10.1002/jcc.20219

  12. Toward a rational design of β-peptide structures

    Journal of Computational Chemistry

    Volume 27, Issue 1, 15 January 2006, Pages: 20–38, Tamás Beke, Csaba Somlai and András Perczel

    Version of Record online : 24 OCT 2005, DOI: 10.1002/jcc.20299

  13. Rotamer optimization for protein design through MAP estimation and problem-size reduction

    Journal of Computational Chemistry

    Volume 30, Issue 12, September 2009, Pages: 1923–1945, Eun-Jong Hong, Shaun M. Lippow, Bruce Tidor and Tomás Lozano-Pérez

    Version of Record online : 2 JAN 2009, DOI: 10.1002/jcc.21188

  14. Fourier transform general formula for systematic potentials

    Journal of Computational Chemistry

    Volume 33, Issue 9, 5 April 2012, Pages: 924–936, Kazuhiro Ishida

    Version of Record online : 1 FEB 2012, DOI: 10.1002/jcc.22913

  15. Local Hartree–Fock orbitals using a three-level optimization strategy for the energy

    Journal of Computational Chemistry

    Volume 34, Issue 15, 5 June 2013, Pages: 1311–1320, Ida-Marie Høyvik, Branislav Jansik, Kasper Kristensen and Poul Jørgensen

    Version of Record online : 1 MAR 2013, DOI: 10.1002/jcc.23256

  16. A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1561–1567, Dieter Ghillemijn, Patrick Bultinck, Dimitri Van Neck and Paul W. Ayers

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21734

  17. Diagnosis of magnetoresponsive aromatic and antiaromatic zones in three-membered rings of d- and f-block elements

    Journal of Computational Chemistry

    Volume 31, Issue 2, 30 January 2010, Pages: 431–446, Athanassios C. Tsipis, Ioannis G. Depastas, Efstathios E. Karagiannis and Constantinos A. Tsipis

    Version of Record online : 4 JUN 2009, DOI: 10.1002/jcc.21327

  18. A combined molecular modeling study on gelatinases and their potent inhibitors

    Journal of Computational Chemistry

    Volume 31, Issue 1, 15 January 2010, Pages: 24–42, Lili Xi, Juan Du, Shuyan Li, Jiazhong Li, Huanxiang Liu and Xiaojun Yao

    Version of Record online : 1 MAY 2009, DOI: 10.1002/jcc.21279

  19. Dynamics and mechanism of structural diffusion in linear hydrogen bond

    Journal of Computational Chemistry

    Volume 33, Issue 2, 15 January 2012, Pages: 175–188, Sermsiri Chaiwongwattana, Mayuree Phonyiem, Viwat Vchirawongkwin, Supakit Prueksaaroon and Kritsana Sagarik

    Version of Record online : 18 OCT 2011, DOI: 10.1002/jcc.21957

  20. Efficient treatment of solvation shells in 3D molecular theory of solvation

    Journal of Computational Chemistry

    Volume 33, Issue 17, 30 June 2012, Pages: 1478–1494, Sergey Gusarov, Bhalchandra S. Pujari and Andriy Kovalenko

    Version of Record online : 20 APR 2012, DOI: 10.1002/jcc.22974