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There are 8118666 results for: content related to: New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures

  1. Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential

    Journal of Computational Chemistry

    Volume 26, Issue 12, September 2005, Pages: 1270–1278, Marek Freindorf, Yihan Shao, Thomas R. Furlani and Jing Kong

    Version of Record online : 17 JUN 2005, DOI: 10.1002/jcc.20264

  2. OOPSE: An object-oriented parallel simulation engine for molecular dynamics

    Journal of Computational Chemistry

    Volume 26, Issue 3, February 2005, Pages: 252–271, Matthew A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher J. Fennell and J. Daniel Gezelter

    Version of Record online : 21 DEC 2004, DOI: 10.1002/jcc.20161

  3. Exponential repulsion improves structural predictability of molecular docking

    Journal of Computational Chemistry

    Volume 37, Issue 28, October 30, 2016, Pages: 2485–2494, Václav Bazgier, Karel Berka, Michal Otyepka and Pavel Banáš

    Version of Record online : 13 SEP 2016, DOI: 10.1002/jcc.24473

  4. Ionization techniques in capillary electrophoresis-mass spectrometry: Principles, design, and application

    Mass Spectrometry Reviews

    Volume 30, Issue 6, November/December 2011, Pages: 1096–1120, Paul Hommerson, Amjad M. Khan, Gerhardus J. de Jong and Govert W. Somsen

    Version of Record online : 1 APR 2011, DOI: 10.1002/mas.20313

  5. Inhibition of the bradycardic component of the von Bezold–Jarisch reflex and carotid chemoreceptor reflex by periaqueductal gray stimulation: involvement of medullary receptors

    European Journal of Neuroscience

    Volume 29, Issue 10, May 2009, Pages: 2017–2028, Florence Netzer, Nathalie Mandjee, Anthony J. Verberne, Jean-François Bernard, Michel Hamon, Raul Laguzzi and Caroline Sévoz-Couche

    Version of Record online : 11 MAY 2009, DOI: 10.1111/j.1460-9568.2009.06758.x

  6. Molecular dynamics simulation in the grand canonical ensemble

    Journal of Computational Chemistry

    Volume 28, Issue 10, 30 July 2007, Pages: 1763–1773, Hossein Eslami and Florian Müller-Plathe

    Version of Record online : 6 MAR 2007, DOI: 10.1002/jcc.20689

  7. Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane

    Journal of Computational Chemistry

    Volume 36, Issue 17, June 30, 2015, Pages: 1311–1321, Oliwia M. Szklarczyk, Eirini Arvaniti and Wilfred F. van Gunsteren

    Version of Record online : 27 MAY 2015, DOI: 10.1002/jcc.23929

  8. Measurement of three-dimensional concentration gradients around a crystal growing from its aqueous solution using laser schlieren

    Crystal Research and Technology

    Volume 42, Issue 8, August 2007, Pages: 778–790, A. Srivastava, K. Muralidhar and P. K. Panigrahi

    Version of Record online : 6 JUL 2007, DOI: 10.1002/crat.200710906

  9. A novel approach for designing simple point charge models for liquid water with three interaction sites

    Journal of Computational Chemistry

    Volume 24, Issue 9, 15 July 2003, Pages: 1087–1096, Alice Glättli, Xavier Daura and Wilfred F. Van Gunsteren

    Version of Record online : 14 MAY 2003, DOI: 10.1002/jcc.10235

  10. Transport Phenomena for Chemical Reactor Design

    Standard Article

    Kirk-Othmer Encyclopedia of Chemical Technology

    Laurence A. Belfiore, Jeremiah J. Way and Li Zhang

    Published Online : 17 NOV 2006, DOI: 10.1002/0471238961.tranbelf.a01

  11. An equation-of-state contribution for polar components: Quadrupolar molecules

    AIChE Journal

    Volume 51, Issue 9, September 2005, Pages: 2556–2568, Joachim Gross

    Version of Record online : 13 JUN 2005, DOI: 10.1002/aic.10502

  12. An unbiased population-based search for the geometry optimization of Lennard–Jones clusters: 2 ≤ N ≤ 372

    Journal of Computational Chemistry

    Volume 26, Issue 9, 15 July 2005, Pages: 899–906, Wayne Pullan

    Version of Record online : 19 APR 2005, DOI: 10.1002/jcc.20226

  13. A semi-implicit solvent model for the simulation of peptides and proteins

    Journal of Computational Chemistry

    Volume 25, Issue 8, June 2004, Pages: 1015–1029, Nathalie Basdevant, Daniel Borgis and Tap Ha-Duong

    Version of Record online : 23 MAR 2004, DOI: 10.1002/jcc.20031

  14. Critical isotherms from virial series using asymptotically consistent approximants

    AIChE Journal

    Volume 60, Issue 9, September 2014, Pages: 3336–3349, Nathaniel S. Barlow, Andrew J. Schultz, David A. Kofke and Steven J. Weinstein

    Version of Record online : 25 JUN 2014, DOI: 10.1002/aic.14531

  15. Scaling of Lennard–Jones liquid elastic moduli, viscoelasticity and other properties along fluid–solid coexistence

    physica status solidi (b)

    Volume 252, Issue 7, July 2015, Pages: 1514–1525, D. M. Heyes, D. Dini and A. C. Brańka

    Version of Record online : 16 FEB 2015, DOI: 10.1002/pssb.201451695

  16. You have free access to this content
    Cannabinoid receptor-independent inhibition by cannabinoid agonists of the peripheral 5-HT3 receptor-mediated von Bezold–Jarisch reflex

    British Journal of Pharmacology

    Volume 138, Issue 5, March 2003, Pages: 767–774, Grzegorz Godlewski, Manfred Göthert and Barbara Malinowska

    Version of Record online : 30 JAN 2009, DOI: 10.1038/sj.bjp.0705114

  17. Influence of rotational energy barriers to the conformational search of protein loops in molecular dynamics and ranking the conformations

    Proteins: Structure, Function, and Bioinformatics

    Volume 44, Issue 3, 15 August 2001, Pages: 167–179, Kirsi Tappura

    Version of Record online : 6 JUN 2001, DOI: 10.1002/prot.1082

  18. Progress and challenges in high-resolution refinement of protein structure models

    Proteins: Structure, Function, and Bioinformatics

    Volume 59, Issue 1, 1 April 2005, Pages: 15–29, Kira M.S. Misura and David Baker

    Version of Record online : 2 FEB 2005, DOI: 10.1002/prot.20376

  19. A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers

    Journal of Computational Chemistry

    Volume 32, Issue 6, 30 April 2011, Pages: 998–1032, Halvor S. Hansen and Philippe H. Hünenberger

    Version of Record online : 10 NOV 2010, DOI: 10.1002/jcc.21675

  20. Thermo-physical properties of bio-oil and its fractions: Measurement and analysis

    The Canadian Journal of Chemical Engineering

    Volume 93, Issue 3, March 2015, Pages: 500–509, Jalal Abedi, Hossein Nourozieh, Mohammad Kariznovi and Fakhry Seyedeyn-Azad

    Version of Record online : 29 JAN 2015, DOI: 10.1002/cjce.22140