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Molecular Simulation

最近発刊の雑誌の目次より: Molecular Simulation © Taylor and Francis Ltd
  • Explicit-solvent molecular dynamics simulations of a DNA tetradecanucleotide duplex: lattice-sum versus reaction-field electrostatics
    Molecular Simulation, Vol. 34, No. 5. (April 2008), pp. 491-499.
    by Krautler, Vincent, Hunenberger, Philippe
  • The effect of dielectric polarization of the electrode on anomalous temperature effects in the electrical double layer
    Molecular Simulation, Vol. 34, No. 5. (April 2008), pp. 501-507.
    by Alawneh, , Henderson, , Outhwaite, , Bhuiyan,
  • Electric potential distribution in nanoscale electroosmosis: from molecules to continuum
    Molecular Simulation, Vol. 34, No. 5. (April 2008), pp. 509-514.
    by Wang, , Liu, , Chen,
  • Density functional computations of Rh(I)-catalysed hydroacylation of acetic aldehyde and ethene
    Molecular Simulation, Vol. 34, No. 5. (April 2008), pp. 515-523.
    by Wang, Fen, Meng, Qingxi, Li, Ming
  • Theoretical calculation on the reaction of alkene molecules on H-terminated Si(100)-31 surface
    Molecular Simulation, Vol. 34, No. 5. (April 2008), pp. 525-531.
    by Yan, , Shi, , Liu, , Yuan,
  • Theoretical Study On The Reaction Mechanism Of Gecl3ch2ch2cooh+h2ogecl2ohch2ch2cooh+hcl
    Molecular Simulation, Vol. 34, No. 5. (April 2008), pp. 533-540.
    by Fang, , Ma, , Zhang, , Zhou, , Lu,
  • Graph theoretical approach to the mechanical strength of polymers
    Molecular Simulation, Vol. 34, No. 5. (April 2008), pp. 541-558.
    by Gunduz, , Dernaika, , Dikencik, , Fares, , Aras,
  • Microphase separation of graft-diblock copolymer by dissipative particle dynamics simulation
    Molecular Simulation, Vol. 34, No. 5. (April 2008), pp. 559-565.
    by Xu, Yi, Feng, Jian, Liu, Honglai, Hu, Ying
  • Structure and vibrational frequencies of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene: density functional theory study
    Molecular Simulation, Vol. 34, No. 5. (April 2008), pp. 567-574.
    by Arslan, , Demircan,
  • The individual and mean activity coefficients of an electrolyte from the inverse GCMC simulation
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1193-1198.
    by Lamperski,
  • Generation of initial molecular dynamics configurations in arbitrary geometries and in parallel
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1199-1212.
    by Macpherson, , Borg, , Reese,
  • QSAR study of substituted 1-(2-naphthyl)-1H-pyrazole-5-carboxylamide factor Xa (fXa) inhibitors
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1213-1222.
    by Ma, , Zhou,
  • Examination of nanoflow in rectangular slits
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1223-1228.
    by Zhang, , Xia,
  • New software for finding transition states by probing accessible, or ergodic, regions
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1229-1231.
    by Woodley, , Walker,
  • Modification to Lees-Edwards periodic boundary condition for dissipative particle dynamics simulation with high dissipation rates
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1233-1236.
    by Chatterjee,
  • An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1237-1246.
    by Gale, , Rohl,
  • Monte Carlo simulation of the adsorption of C2-C7 linear alkanes in aluminophosphate AlPO4-11
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1247-1253.
    by Zhang, , Liu, , Xu,
  • Molecular dynamics simulation of inorganic ions in PEO aqueous solution
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1255-1260.
    by Tao, , Cummings,
  • Accurate computation of shear viscosity from equilibrium molecular dynamics simulations
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1261-1266.
    by Nevins, , Spera,
  • Homodesmotic reactions in helicene and phenacene molecules
    Molecular Simulation, Vol. 33, No. 15. (December 2007), pp. 1267-1271.
    by Miranda, , Salcedo,
  • Guest editorial: Recent developments in molecular simulation
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 711-712.
    by Delhommelle,
  • Local diffusion models for stochastic reacting systems: estimation issues in equation-free numerics
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 713-731.
    by Calderon,
  • A lattice kinetic Monte Carlo study of void morphological evolution during silicon crystal growth
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 733-745.
    by Dai, , Seider, , Sinno,
  • Calculation of local and average pressure tensors in molecular simulations
    Molecular Simulation, Vol. 33, No. 9. (2007), pp. 747-758.
    by H Heinz
    posted by 2 people sobolevnrm baker-group
  • State point dependence of systematically coarse-grained potentials
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 759-767.
    by Ghosh, Jayeeta, Faller, Roland
  • Effect of partial charge parameterization on the phase equilibria of dimethyl ether
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 769-776.
    by Ketko, , Potoff,
  • Effective critical point location: application to thiophenes
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 777-785.
    by Perez-Pellitero, , Ungerer, , Mackie,
  • Molecular modeling of key elastic properties for inhomogeneous lipid bilayers
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 787-797.
    by May, , Narang, , Kopelevich,
  • Binding modes of protegrin-1, a beta-strand antimicrobial peptide, in lipid bilayers
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 799-807.
    by Kandasamy, , Larson,
  • Molecular dynamics simulations of three protegrin-type antimicrobial peptides: interplay between charges at the termini, -sheet structure and amphiphilic interactions
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 809-819.
    by Bolintineanu, , Langham, , Davis, , Kaznessis,
  • Isotherm and heat of adsorption in porous solids with defective pores - adsorption of argon and nitrogen at 77 K in Saran activated carbon
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 821-837.
    by Do, , Do,
  • Numerical evidence for a thermal driving force during adsorption of butane in silicalite
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 839-841.
    by Simon, , Inzoli, , Bedeaux, , Kjelstrup,
  • A molecular simulation approach to the study of adsorption of hydrogen cyanide and methyl ethyl ketone in silicalite, mordenite and zeolite beta structures
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 843-850.
    by Kotdawala, , Yazaydin, A Ozgur, Kazantzis, , Thompson,
  • Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 851-860.
    by Economou, G Ioannis, Makrodimitri, A Zoi, Kontogeorgis, M Georgios, Tihic, Amra
  • Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 861-869.
    by Houndonougbo, , Kuczera, , Subramaniam, , Laird,
  • Comparison of rheological properties of short-chain perfluoropolyethers through simulation and experiment
    Molecular Simulation, Vol. 33, No. 9. (2007), pp. 871-878.
    by B Jiang, NJ Crawford, DJ Keffer, BJ Edwards, JL Adcock
    posted by 2 people sobolevnrm baker-group
  • Modeling elementary reactions in coke formation from first principles
    Molecular Simulation, Vol. 33, No. 9-10. (August 2007), pp. 879-887.
    by Van Speybroeck, , Hemelsoet, , Minner, , Marin, , Waroquier,
  • Implementation of a Z -matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 595-600.
    by Hoft, , Gale, , Ford,
  • Molecular dynamics simulation of reorientation of polyethylene chains under a high magnetic field
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 601-608.
    by Al-Haik, , Hussaini,
  • Monte-Carlo simulations of strongly interacting dipolar fluids between two conducting walls
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 609-621.
    by Klapp, HL Sabine
  • Quantum mechanical study of the inclusion process of adamantanol isomers by l-tryptophan-modified--cyclodextrin
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 623-631.
    by Castro, , Barbiric, , Nascimento, , De Almeida, , Dos Santos, , Coscarello,
  • Molecular simulation of self-assembly of hydrophilic functionalized aromatics in aqueous solutions
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 633-642.
    by Mohanty,
  • LysinebasedTrypsinActSite(LysTAS): A configurational tool of the TINKER software to evaluate Lysine based branched cyclic peptides as potential chymotrypsin-mimetics
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 643-644.
    by Tatsis, , Stavrakoudis, , Demetropoulos,
  • Molecular dynamics study of the thermal conductivity of nanoscale argon films
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 645-649.
    by Liu, -X, Jiang, -X, Xiang,
  • Modeling the effects of particles, interstitials, vacancies and tip geometry on indentation-induced plasticity
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 651-656.
    by Mukherjee, , Khraishi, , Shen, -L
  • Simulating the vapourliquid equilibria of 1,4-dioxane
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 657-662.
    by Yazaydin, , Thompson,
  • Fully exohydrogenated Si 60 fullerene cage
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 663-666.
    by Wang, , Li, , Yang,
  • Differentiation of adenine non-planarity in valence molecular orbitals
    Molecular Simulation, Vol. 32, No. 8. (July 2006), pp. 667-673.
    by Downton, , Wang,
  • Guest Editorial: Atomistic simulation and theory of nanoporous carbons and nanostructures
    Molecular Simulation, Vol. 32, No. 7. (June 2006), pp. 485-486.
    by Pellenq, JM Roland
  • A grand canonical Monte-Carlo simulation study of water adsorption on a model soot particle
    Molecular Simulation, Vol. 32, No. 7. (June 2006), pp. 487-493.
    by Moulin, , Picaud, , Hoang, , Partay, , Jedlovszky,
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