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ashaytans simulations [84 articles]

Artikler nylig sendt til ashaytans bibliotek klassifisert med nøkkelordet simulations. You can also see everyone's simulations.
  • Accommodation of ethanol, acetone and benzaldehyde by the liquid-vapor interface of water: A molecular dynamics study
    Chemical Physics, Vol. 327, No. 2-3. (11 September 2006), pp. 512-517.
    by Sébastien Canneaux, Jean-Christophe Soetens, Eric Henon, Frédéric Bohr
    posted to pmf simulations by ashaytan on 2008-06-09 21:45:06 as **
  • Simulations of vapor water clusters at vapor--liquid equilibrium
    The Journal of Chemical Physics, Vol. 123, No. 2. (2005)
    by Erik Johansson, Kim Bolton, Peter Ahlström
    posted to simulations water-vapor by ashaytan on 2008-03-18 20:50:40 as **
  • Comparison of simple potential functions for simulating liquid water
    The Journal of Chemical Physics, Vol. 79, No. 2. (1983), pp. 926-935.
    by William L Jorgensen, Jayaraman Chandrasekhar, Jeffry D Madura, Roger W Impey, Michael L Klein
    posted to simulations water water-vapor by ashaytan on 2008-03-10 17:28:49 as ** along with 9 people and 1 group simone mleis ttjoseph ffranca easybakemuffin RamuAnandakrishnan r2s2 pavanghatty Diego_Prada CMB
  • Computer Simulation of Liquids
    (1987)
    by MP Allen, DJ Tildesley
    posted to simulations theory by ashaytan on 2008-03-09 21:28:47 as **
  • A smooth particle mesh Ewald method
    The Journal of Chemical Physics, Vol. 103, No. 19. (1995), pp. 8577-8593.
    by Ulrich Essmann, Lalith Perera, Max L Berkowitz, Tom Darden, Hsing Lee, Lee G Pedersen
    posted to simulations theory by ashaytan on 2008-03-09 21:06:01 as ** along with 7 people lillekatt and_ped10 easybakemuffin RamuAnandakrishnan mikaellund 6rheology jteyra
  • Particle mesh Ewald: An N [center-dot] log(N) method for Ewald sums in large systems
    The Journal of Chemical Physics, Vol. 98, No. 12. (1993), pp. 10089-10092.
    by Tom Darden, Darrin York, Lee Pedersen
    posted to simulations theory by ashaytan on 2008-03-09 20:59:00 as ** along with 7 people A_Coletta_Thesis mleis and_ped10 allmensch easybakemuffin RamuAnandakrishnan tji
  • Polymorphic transitions in single crystals: A new molecular dynamics method
    Journal of Applied Physics, Vol. 52, No. 12. (1981), pp. 7182-7190.
    by M Parrinello, A Rahman
    posted to simulations theory by ashaytan on 2008-03-09 20:48:57 as **
  • Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
    Journal of Computational Chemistry, Vol. 13, No. 8. (1992), pp. 952-962.
    by Shuichi Miyamoto, Peter A Kollman
    posted to simulations theory by ashaytan on 2008-03-09 20:29:20 as ** along with 4 people jwagoner tji softsimu robertvacha
  • LINCS: A linear constraint solver for molecular simulations
    Journal of Computational Chemistry, Vol. 18, No. 12. (1997), pp. 1463-1472.
    by Berk Hess, Henk Bekker, Herman JC Berendsen, Johannes GEM Fraaije
    posted to simulations theory by ashaytan on 2008-03-09 19:59:18 as ** along with 3 people A_Coletta_Thesis tji jteyra
  • A leap-frog algorithm for stochastic dynamics
    Molecular Simulation, Vol. 1, No. 173-185. (1988)
    by WF van Gunsteren, HJC Berendsen
    posted to molecular_dynamics simulations theory by ashaytan on 2008-03-09 19:52:12 as **
  • Hydrogen-Bond Dynamics in the Air-Water Interface
    Journal of Physical Chemistry B, Vol. 109, No. 7. (2005), pp. 2949-2955.
    by P Liu, E Harder, BJ Berne
    posted to polarizable simulations water-vapor by ashaytan on 2008-03-09 19:11:50 as **
  • Molecular dynamics studies of the liquid--vapor interface of water
    The Journal of Chemical Physics, Vol. 94, No. 3. (1991), pp. 2207-2218.
    by Michael R Townsend, Stuart A Rice
    posted to simulations water-vapor by ashaytan on 2008-03-05 16:28:27 as **
  • Molecular Dynamics Simulations of the Liquid/Vapor Interface of SPC/E Water
    Journal of Physical Chemistry, Vol. 100, No. 28. (1996), pp. 11720-11725.
    by RS Taylor, LX Dang, BC Garrett
    posted to simulations spce water-vapor by ashaytan on 2008-03-05 16:25:22 as **
  • Liquid--vapor interface of TIP4P water: comparison between a polarizable and a nonpolarizable model
    Chemical Physics Letters, Vol. 176, No. 1. (4 January 1991), pp. 61-66.
    by Kazi A Motakabbir, Max L Berkowitz
    posted to forcefield polarizable simulations water-vapor by ashaytan on 2008-03-05 16:06:12 as **
  • Computer Simulation Study of the Interface Width of the Liquid/Liquid Interface
    Physical Review Letters, Vol. 87, No. 17. (4 October 2001), 176101.
    by Sanjib Senapati, Max L Berkowitz
    posted to cap_waves liquid-liquid simulations by ashaytan on 2008-03-04 09:19:25 as **
  • Capillary waves at liquid-vapor interfaces: A molecular dynamics simulation
    Physical Review E, Vol. 60, No. 6. (December 1999), 6708.
    by Scott W Sides, Gary S Grest, Martin-D Lacasse
    posted to cap_waves iprof liquid-vapor simulations by ashaytan on 2008-03-03 21:38:21 as **
  • Structure and Dynamics of the Aqueous Liquid-Vapor Interface: A Comprehensive Particle-Based Simulation Study
    Journal of Physical Chemistry B, Vol. 110, No. 8. (2006), pp. 3738-3746.
    by Kuo, CJ Mundy, BL Eggimann, MJ Mcgrath, JI Siepmann, B Chen, J Vieceli, DJ Tobias
    posted to interface iprof simulations water-vapor by ashaytan on 2008-03-03 18:40:36 as **
  • Adsorption of apolar molecules at the water liquid--vapor interface: A Monte Carlo simulations study of the water-n-octane system
    The Journal of Chemical Physics, Vol. 119, No. 3. (2003), pp. 1731-1740.
    by Pál Jedlovszky, Imre Varga, Tibor Gilányi
    posted to adsorption ge simulations water by ashaytan on 2008-02-20 20:04:30 as **
  • Adsorption of 1-octanol at the free water surface as studied by Monte Carlo simulation
    The Journal of Chemical Physics, Vol. 120, No. 24. (2004), pp. 11839-11851.
    by Pál Jedlovszky, Imre Varga, Tibor Gilányi
    posted to adsorption ge simulations water-vapor by ashaytan on 2008-02-20 20:00:54 as **
  • notes The intrinsic structure of the water surface
    J. Chem. Phys., Vol. 125 (2006), 014709.
    by Enrique Chacón, Pedro Tarazona, José Alejandre
    posted to iprof simulations spce theory top water-vapor by ashaytan on 2008-02-20 19:59:08 as **
  • notes Molecular dynamics study of the n-hexane--water interface: Towards a better understanding of the liquid--liquid interfacial broadening
    The Journal of Chemical Physics, Vol. 120, No. 5. (2004), pp. 2464-2469.
    by JP Nicolas, NR de Souza
    posted to cap_waves hexane interface iprof liquid-liquid simulations water by ashaytan on 2008-02-20 19:50:31 as **
  • notes Capillary waves at the liquid-vapor interface and the surface tension of water
    The Journal of Chemical Physics, Vol. 125, No. 1. (2006)
    by Ahmed E Ismail, Gary S Grest, Mark J Stevens
    posted to cap_waves iprof simulations spce surften tip4p water-vapor by ashaytan on 2008-02-20 19:48:24 as **
  • Polarizable contributions to the surface tension of liquid water
    The Journal of Chemical Physics, Vol. 125, No. 9. (2006)
    by Jose L Rivera, Francis W Starr, Patrice Paricaud, Peter T Cummings
    posted to forcefield polarizable simulations top water-vapor by ashaytan on 2008-02-20 19:45:39 as **
  • Second inflection point of water surface tension
    Appl. Phys. Lett., Vol. 89 (2006), 164106.
    by YJ Lü, B Wei
    posted to simulations spce water-vapor by ashaytan on 2008-02-20 19:09:58 as **
  • Molecular dynamics simulation of the density and surface tension of water by particle-particle particle-mesh method
    The Journal of Chemical Physics, Vol. 124, No. 20. (2006)
    by Bo Shi, Shashank Sinha, Vijay K Dhir
    posted to simulations spce water-vapor by ashaytan on 2008-02-20 19:04:33 as **
  • Theory and Computer Simulations of Solvation and Chemical Reactions at Liquid Interfaces
    Accounts of Chemical Research, Vol. 28, No. 5. (1995), pp. 233-239.
    by Ilan Benjamin
    posted to interface simulations solvation theory by ashaytan on 2008-02-18 15:05:04 as **
  • The calculation of the potential of mean force using computer simulations
    Computer Physics Communications, Vol. 91, No. 1-3. (2 September 1995), pp. 275-282.
    by Benoit Roux
    posted to pmf simulations theory by ashaytan on 2008-02-12 09:50:23 as ** along with 1 person ibuch
  • Tail corrections to the surface tension of a Lennard-Jones liquid-vapour interface
    Molecular Physics, Vol. 85, No. 3. (1995), pp. 665-669.
    by EM Blokhuis, D Bedeaux, CD Holcomb, JA Zollweg
    posted to simulations surften theory by ashaytan on 2008-02-12 09:11:59 as **
  • Simulated surface tensions of common water models
    The Journal of Chemical Physics, Vol. 126, No. 22. (2007), 221101.
    by Feng Chen, Paul E Smith
    posted to interface liquid-vapor simulations surften top water by ashaytan on 2008-02-11 19:13:04 as ** along with 1 person bentenin
  • Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation
    J. Phys. Chem. B, Vol. 111, No. 22. (7 June 2007), pp. 6198-6207.
    by VK Shen, RD Mountain, JR Errington
    posted to interface simulations theory by ashaytan on 2008-02-11 18:07:25 as **
  • Molecular Dynamics Study of a Solute-Transfer Reaction across a Liquid-Liquid Interface
    Journal of Physical Chemistry, Vol. 98, No. 26. (1994), pp. 6626-6632.
    by Marc Hayoun, Madeleine Meyer, Pierre Turq
    posted to interface pmf simulations by ashaytan on 2008-02-10 20:45:20 as **
  • Adsorption and Solvation of Ethanol at the Water Liquid-Vapor Interface: A Molecular Dynamics Study
    Journal of Physical Chemistry B, Vol. 101, No. 16. (1997), pp. 3130-3135.
    by MA Wilson, A Pohorille
    posted to ethanol interface liquid-vapor pmf simulations water by ashaytan on 2008-02-08 14:47:04 as **
  • Conformational Equilibria of Terminally Blocked Single Amino Acids at the Water-Hexane Interface. A Molecular Dynamics Study
    Journal of Physical Chemistry B, Vol. 102, No. 1. (1998), pp. 281-290.
    by C Chipot, A Pohorille
    posted to aminoacids hexane interface liquid-liquid simulations water by ashaytan on 2008-02-07 20:49:04 as **
  • Molecular dissolution processes in lipid bilayers: A molecular dynamics simulation
    The Journal of Chemical Physics, Vol. 110, No. 3. (1999), pp. 1807-1818.
    by Tian X Xiang, Bradley D Anderson
    posted to interface membranes pmf simulations by ashaytan on 2008-02-07 18:59:05 as **
  • notes Interactions of Anesthetics with the Water-Hexane Interface. A Molecular Dynamics Study
    Journal of Physical Chemistry B, Vol. 101, No. 5. (1997), pp. 782-791.
    by C Chipot, MA Wilson, A Pohorille
    posted to hexane liquid-liquid pmf simulations water by ashaytan on 2008-02-07 18:55:21 as **
  • notes A molecular dynamics study of the hexane/water interface
    Journal of Physical Chemistry, Vol. 94, No. 2. (1990), pp. 531-536.
    by Ilene L Carpenter, Warren J Hehre
    posted to hexane liquid-liquid simulations water by ashaytan on 2008-02-07 18:35:50 as **
  • notes Ab initio molecular dynamics simulation of liquid water and water--vapor interface
    The Journal of Chemical Physics, Vol. 115, No. 21. (2001), pp. 9815-9820.
    by Peter Vassilev, Christoph Hartnig, Marc TM Koper, Frédéric Frechard, Rutger A van Santen
    posted to abinitio interface liquid-vapor simulations by ashaytan on 2008-02-07 17:23:06 as **
  • notes The free surface of water: molecular orientation, surface potential and nonlinear susceptibility
    Molecular Physics, Vol. 92, No. 4. (November 1997), pp. 625-640.
    by VP Sokhan, DJ Tildesley
    posted to interface liquid-vapor simulations water by ashaytan on 2008-02-07 17:04:03 as **
  • notes MOLECULAR STRUCTURE AND DYNAMICS AT LIQUID-LIQUID INTERFACES
    Annual Review of Physical Chemistry, Vol. 48 (1997), pp. 407-451.
    by Ilan Benjamin
    posted to experiment interface iprof liquid-liquid review simulations surface by ashaytan on 2008-01-28 22:21:56 as **
  • Temperature dependence of the solubility of non-polar gases in water
    Biophysical Chemistry, Vol. 78, No. 1-2. (5 April 1999), pp. 21-32.
    by Shekhar Garde, Angel E Garcia, Lawrence R Pratt, Gerhard Hummer
    posted to fee hydration simulations solvation by ashaytan on 2008-01-27 16:46:39 as **
  • Interactions of anesthetics with the membrane-water interface
    Chemical Physics, Vol. 204, No. 2-3. (1 April 1996), pp. 337-345.
    by Andrew Pohorille, Piotr Cieplak, Michael A Wilson
    posted to interface liquid-liquid membranes simulations by ashaytan on 2008-01-27 16:45:44 as **
  • Molecular dynamics of a water-lipid bilayer interface
    Journal of the American Chemical Society, Vol. 116, No. 4. (1994), pp. 1490-1501.
    by Michael A Wilson, Andrew Pohorille
    posted to interface lipid simulations water by ashaytan on 2008-01-27 16:39:59 as **
  • Molecular dynamics simulations of CCl[sub 4]--H[sub 2]O liquid--liquid interface with polarizable potential models
    The Journal of Chemical Physics, Vol. 104, No. 17. (1996), pp. 6772-6783.
    by Tsun M Chang, Liem X Dang
    posted to interface liquid-liquid pmf simulations by ashaytan on 2008-01-27 16:36:57 as **
  • Excess chemical potential of small solutes across water--membrane and water--hexane interfaces
    The Journal of Chemical Physics, Vol. 104, No. 10. (1996), pp. 3760-3773.
    by Andrew Pohorille, Michael A Wilson
    posted to hexane interface liquid-liquid membranes pmf simulations by ashaytan on 2008-01-27 16:35:56 as **
  • notes Molecular dynamics simulation of the orthobaric densities and surface tension of water
    The Journal of Chemical Physics, Vol. 102, No. 11. (1995), pp. 4574-4583.
    by José Alejandre, Dominic J Tildesley, Gustavo A Chapela
    posted to interface iprof liquid-vapor simulations spce surften water-vapor by ashaytan on 2008-01-27 16:34:10 as **
  • A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophilic surfaces---a molecular dynamics simulation study
    The Journal of Chemical Physics, Vol. 100, No. 4. (1994), pp. 3334-3345.
    by Song H Lee, Peter J Rossky
    posted to interface liquid-liquid liquid-vapor simulations by ashaytan on 2008-01-27 16:32:14 as **
  • Hydrophobic Effects and Modeling of Biophysical Aqueous Solution Interfaces
    Chemical Reviews, Vol. 102, No. 8. (2002), pp. 2671-2692.
    by LR Pratt, A Pohorille
    posted to interface review simulations top by ashaytan on 2008-01-27 16:23:40 as **
  • Comparison of charged sheets and corrected 3D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent molecules
    The Journal of Chemical Physics, Vol. 112, No. 21. (2000), pp. 9253-9257.
    by Paul S Crozier, Richard L Rowley, Eckhard Spohr, Douglas Henderson
    posted to interface simulations theory top by ashaytan on 2008-01-26 11:41:36 as **
  • Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions
    The Journal of Chemical Physics, Vol. 107, No. 16. (1997), pp. 6342-6348.
    by E Spohr
    posted to interface simulations surfpot theory top water water-vapor by ashaytan on 2008-01-26 11:39:47 as **
  • Specific ion effects at the air/water interface.
    Chem Rev, Vol. 106, No. 4. (April 2006), pp. 1259-1281.
    by P Jungwirth, DJ Tobias
    posted to air interface liquid-vapor review simulations top water by ashaytan on 2008-01-25 15:16:46 as **
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