Search Results

There are 7653 results for: content related to: Efficient implementation of restricted active space configuration interaction with the hole and particle approximation

  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. You have free access to this content
    Bond order and valence indices: A personal account

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 204–221, I. Mayer

    Version of Record online : 26 OCT 2006, DOI: 10.1002/jcc.20494

  4. MOLCAS 7: The Next Generation

    Journal of Computational Chemistry

    Volume 31, Issue 1, 15 January 2010, Pages: 224–247, Francesco Aquilante, Luca De Vico, Nicolas Ferré, Giovanni Ghigo, Per-åke Malmqvist, Pavel Neogrády, Thomas Bondo Pedersen, Michal Pitoňák, Markus Reiher, Björn O. Roos, Luis Serrano-Andrés, Miroslav Urban, Valera Veryazov and Roland Lindh

    Version of Record online : 4 JUN 2009, DOI: 10.1002/jcc.21318

  5. Acceleration of coarse grain molecular dynamics on GPU architectures

    Journal of Computational Chemistry

    Volume 34, Issue 10, 5 April 2013, Pages: 803–818, Ardita Shkurti, Mario Orsi, Enrico Macii, Elisa Ficarra and Andrea Acquaviva

    Version of Record online : 28 DEC 2012, DOI: 10.1002/jcc.23183

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  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