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There are 9109 results for: content related to: Chemistry with ADF

  1. Accompanying coordinate expansion formulas derived with the solid harmonic gradient

    Journal of Computational Chemistry

    Volume 23, Issue 3, February 2002, Pages: 378–393, Kazuhiro Ishida

    Article first published online : 26 DEC 2001, DOI: 10.1002/jcc.10016

  2. New energy terms for reduced protein models implemented in an off-lattice force field

    Journal of Computational Chemistry

    Volume 22, Issue 12, September 2001, Pages: 1229–1242, Tommi Hassinen and Mikael Peräkylä

    Article first published online : 27 JUN 2001, DOI: 10.1002/jcc.1080

  3. Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties

    Journal of Computational Chemistry

    Volume 21, Issue 16, December 2000, Pages: 1572–1588, Bernard Kirtman, Benoit Champagne and Josep M. Luis

    Article first published online : 14 NOV 2000, DOI: 10.1002/1096-987X(200012)21:16<1572::AID-JCC14>3.0.CO;2-8

  4. New parallel optimal-parameter fast multipole method (OPFMM)

    Journal of Computational Chemistry

    Volume 22, Issue 13, October 2001, Pages: 1484–1501, Cheol Ho Choi, Klaus Ruedenberg and Mark S. Gordon

    Article first published online : 31 JUL 2001, DOI: 10.1002/jcc.1102

  5. A smooth permittivity function for Poisson–Boltzmann solvation methods

    Journal of Computational Chemistry

    Volume 22, Issue 6, 30 April 2001, Pages: 608–640, J. Andrew Grant, Barry T. Pickup and Anthony Nicholls

    Article first published online : 20 MAR 2001, DOI: 10.1002/jcc.1032

  6. On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states

    Journal of Computational Chemistry

    Volume 22, Issue 4, March 2001, Pages: 387–406, Josep Maria Anglada, Emili Besalú, Josep Maria Bofill and Ramon Crehuet

    Article first published online : 14 FEB 2001, DOI: 10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.0.CO;2-R

  7. Molecular integrals over the gauge-including atomic orbitals. II. The Breit–Pauli interaction

    Journal of Computational Chemistry

    Volume 24, Issue 15, 30 November 2003, Pages: 1874–1890, Kazuhiro Ishida

    Article first published online : 22 SEP 2003, DOI: 10.1002/jcc..10348

  8. Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction

    Journal of Computational Chemistry

    Volume 22, Issue 16, December 2001, Pages: 1920–1932, Olivier Quinet, Benoît Champagne and Bernard Kirtman

    Article first published online : 2 OCT 2001, DOI: 10.1002/jcc.1142

  9. DOIT: a program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemical calculations

    Journal of Computational Chemistry

    Volume 22, Issue 7, May 2001, Pages: 787–801, Zorka Smedarchina, Antonio Fernández-Ramos and Willem Siebrand

    Article first published online : 9 APR 2001, DOI: 10.1002/jcc.1043

  10. A kinematic view of loop closure

    Journal of Computational Chemistry

    Volume 25, Issue 4, March 2004, Pages: 510–528, Evangelos A. Coutsias, Chaok Seok, Matthew P. Jacobson and Ken A. Dill

    Article first published online : 13 JAN 2004, DOI: 10.1002/jcc.10416

  11. Boundary element solution of the linear Poisson–Boltzmann equation and a multipole method for the rapid calculation of forces on macromolecules in solution

    Journal of Computational Chemistry

    Volume 24, Issue 3, February 2003, Pages: 353–367, A. J. Bordner and G. A. Huber

    Article first published online : 17 JAN 2003, DOI: 10.1002/jcc.10195

  12. On the structure of the inverse kinematics map of a fragment of protein backbone

    Journal of Computational Chemistry

    Volume 29, Issue 1, 15 January 2008, Pages: 50–68, R. J. Milgram, Guanfeng Liu and J. C. Latombe

    Article first published online : 24 MAY 2007, DOI: 10.1002/jcc.20755

  13. Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations

    Journal of Computational Chemistry

    Volume 29, Issue 16, December 2008, Pages: 2722–2736, N. Flocke and V. Lotrich

    Article first published online : 21 MAY 2008, DOI: 10.1002/jcc.21018

  14. Multigrid solver for the reference interaction site model of molecular liquids theory

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1982–1992, Volodymyr P. Sergiievskyi, Wolfgang Hackbusch and Maxim V. Fedorov

    Article first published online : 31 MAR 2011, DOI: 10.1002/jcc.21783

  15. A comparative study of molecular dynamics in Cartesian and in internal coordinates: Dynamical instability in the latter caused by nonlinearity of the equations of motion

    Journal of Computational Chemistry

    Volume 28, Issue 6, 30 April 2007, Pages: 1107–1118, Sang-Ho Lee, Kim Palmo and Samuel Krimm

    Article first published online : 5 FEB 2007, DOI: 10.1002/jcc.20627

  16. You have free access to this content
    Why does electron sharing lead to covalent bonding? A variational analysis

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 391–410, Klaus Ruedenberg and Michael W. Schmidt

    Article first published online : 1 DEC 2006, DOI: 10.1002/jcc.20553

  17. 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

    Article first published online : 26 OCT 2006, DOI: 10.1002/jcc.20494

  18. Multibaric–multithermal ensemble molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 27, Issue 3, February 2006, Pages: 379–395, Hisashi Okumura and Yuko Okamoto

    Article first published online : 28 DEC 2005, DOI: 10.1002/jcc.20351

  19. On the efficient evaluation of Fourier patterns for nanoparticles and clusters

    Journal of Computational Chemistry

    Volume 27, Issue 9, 15 July 2006, Pages: 995–1008, Antonio Cervellino, Cinzia Giannini and Antonietta Guagliardi

    Article first published online : 17 APR 2006, DOI: 10.1002/jcc.20407

  20. AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling

    Journal of Computational Chemistry

    Volume 25, Issue 4, March 2004, Pages: 479–499, Emilio Gallicchio and Ronald M. Levy

    Article first published online : 6 JAN 2004, DOI: 10.1002/jcc.10400