Molecular Simulation, Volume 33, Issue 4-5 (2007)

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Molecular Simulation, Volume 33, Issue 4-5 (2007)

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Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006

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Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006
July 9th–14th, 2006
Clare MCCabe, Joseph T. Golab & Peter T. Cummings
Page: 277
Published online: 14 Oct 2009
CitationforThird Foundations of Molecular Modeling and Simulation Conference FOMMS 2006 | Full Text | PDF (32.4 KB)
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Original Articles

Article
Hierarchical and large-scale atomistic simulations for practical materials
S. Hyodo
Pages: 279-286
Published online: 14 Oct 2009
AbstractforHierarchical and large-scale atomistic simulations for practical materials | Full Text | References | PDF (165 KB)
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Article
Molecular simulation applied to fluid properties in the oil and gas industry
P. Ungerer, C. Nieto-Draghi, V. Lachet, A. Wender, A. di Lella, A. Boutin, B. Rousseau & A. H. Fuchs
Pages: 287-304
Published online: 14 Oct 2009
AbstractforMolecular simulation applied to fluid properties in the oil and gas industry | Full Text | References | PDF (560.4 KB)
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Article
Recent developments in the molecular modeling of diffusion in nanoporous materials
D. Dubbeldam & R. Q. Snurr
Pages: 305-325
Published online: 14 Oct 2009
AbstractforRecent developments in the molecular modeling of diffusion in nanoporous materials | Full Text | References | PDF (1.9 MB)
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Article
Computational modeling of catalytic reactivity
R. A. Van santen, W. K. Offermans, K. Malek & E. A. Pidko
Pages: 327-336
Published online: 14 Oct 2009
AbstractforComputational modeling of catalytic reactivity | Full Text | References | PDF (2 MB)
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Article
Simulation of the hydration structure of glycyl-alanine
T. Liang & T. R. Walsh
Pages: 337-342
Published online: 14 Oct 2009
AbstractforSimulation of the hydration structure of glycyl-alanine | Full Text | References | PDF (165.7 KB)
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Article
An ab initio study of adsorption of alanine on the chiral calcite surface
A. Asthagiri & R. M. Hazen
Pages: 343-351
Published online: 14 Oct 2009
AbstractforAn ab initio study of adsorption of alanine on the chiral calcite surface | Full Text | References | PDF (1.6 MB)
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Article
Quantum chemistry of adsorption and hydrogenation of DBT and carbazole on NiMoS using ZINDO/I method
A. Duan, J. Gao, C. Xu, D. Wang, Z. Zhao, T. Dou & K. H. Chung
Pages: 353-359
Published online: 14 Oct 2009
AbstractforQuantum chemistry of adsorption and hydrogenation of DBT and carbazole on NiMoS using ZINDO/I method | Full Text | References | PDF (392.2 KB)
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Article
RMDff: A smoothly transitioning, forcefield-based representation of kinetics for reactive molecular dynamics simulations
K. D. Smith, S. I. Stoliarov, M. R. Nyden & P. R. Westmoreland
Pages: 361-368
Published online: 14 Oct 2009
AbstractforRMDff: A smoothly transitioning, forcefield-based representation of kinetics for reactive molecular dynamics simulations | Full Text | References | PDF (365.7 KB)
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Article
Pore-scale modeling of non-isothermal reaction phenomena in digitally reconstructed porous catalyst
P. Kočí, F. Štěpánek, M. Kubíček & M. Marek
Pages: 369-377
Published online: 14 Oct 2009
AbstractforPore-scale modeling of non-isothermal reaction phenomena in digitally reconstructed porous catalyst | Full Text | References | PDF (465.8 KB)
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Article
Interaction of liquid water with the rutile TiO2 (110) surface
A. A. Skelton & T. R. Walsh
Pages: 379-389
Published online: 14 Oct 2009
AbstractforInteraction of liquid water with the rutile TiO2 (110) surface | Full Text | References | PDF (521.3 KB)
  • 399 Views
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Article
Atomistic simulations of the interaction between lipid bilayers and substrates
D. R. Heine, A. R. Rammohan & J. Balakrishnan
Pages: 391-397
Published online: 14 Oct 2009
AbstractforAtomistic simulations of the interaction between lipid bilayers and substrates | Full Text | References | PDF (269.8 KB)
  • 245 Views
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Article
Molecular simulations of DNA transport in solution
C. M. Payne, X. Zhao & P. T. Cummings
Pages: 399-403
Published online: 14 Oct 2009
AbstractforMolecular simulations of DNA transport in solution | Full Text | References | PDF (403.5 KB)
  • 115 Views
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Article
Mesoscopic dynamics of complex vesicle formation: kinetic versus thermodynamic factors
G. J. A. Sevink & A.V. Zvelindovsky
Pages: 405-415
Published online: 14 Oct 2009
AbstractforMesoscopic dynamics of complex vesicle formation: kinetic versus thermodynamic factors | Full Text | References | PDF (492.4 KB)
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Article
Linkage between atomistic and mesoscale coarse-grained simulation
T. Kinjo & S. Hyodo
Pages: 417-420
Published online: 14 Oct 2009
AbstractforLinkage between atomistic and mesoscale coarse-grained simulation | Full Text | References | PDF (275.5 KB)
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Article
The effects of nanotube fillers on craze formation in simulated glassy polymers under tensile load
D. G. Richardson & C. F. Abrams
Pages: 421-427
Published online: 14 Oct 2009
AbstractforThe effects of nanotube fillers on craze formation in simulated glassy polymers under tensile load | Full Text | References | PDF (401.6 KB)
  • 128 Views
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Article
Ab initio simulations of the electrochemical activation of water
C. D. Taylor, M. J. Janik, M. Neurock & R. G. Kelly
Pages: 429-436
Published online: 14 Oct 2009
AbstractforAb initio simulations of the electrochemical activation of water | Full Text | References | PDF (262.2 KB)
  • 278 Views
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Article
Sensitivity to guest–host force fields in adsorption equilibrium of cyclic hydrocarbons in one-dimensional molecular sieve
S. M. P. Lucena, J. A. F. R. Pereira & Célio L. Cavalcante Jr.
Pages: 437-448
Published online: 14 Oct 2009
AbstractforSensitivity to guest–host force fields in adsorption equilibrium of cyclic hydrocarbons in one-dimensional molecular sieve | Full Text | References | PDF (1.9 MB)
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Article
Generation of thermodynamic data for organic liquid mixtures from molecular simulations
S. Christensen, G. H. Peters, F. Y. Hansen, J. P. O'connell & J. Abildskov
Pages: 449-457
Published online: 14 Oct 2009
AbstractforGeneration of thermodynamic data for organic liquid mixtures from molecular simulations | Full Text | References | PDF (186.3 KB)
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Article
MD simulation of martensitic transformations in TiNi alloys with MEAM
H. Ishida & Y. Hiwatari
Pages: 459-461
Published online: 14 Oct 2009
AbstractforMD simulation of martensitic transformations in TiNi alloys with MEAM | Full Text | References | PDF (185.9 KB)
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