Molecular Simulation, Volume 38, Issue 5 (2012)

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Molecular Simulation, Volume 38, Issue 5 (2012)

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Symposium on Theory and Simulation, the 21st IUPAC International Conference on Chemical Thermodynamics ICCT-2010

Editorials

Editorial
Guest Editorial
Susumu Okazaki
Page: 341
Published online: 20 Mar 2012
CitationforGuest Editorial | Full Text | PDF (37.6 KB)
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Free Access

Original Articles

Article
Enthalpy and entropy of transfer of alkanes from water phase to the micelle core
K. Fujimoto, N. Yoshii & S. Okazaki
Pages: 342-345
Published online: 27 Apr 2011
AbstractforEnthalpy and entropy of transfer of alkanes from water phase to the micelle core | Full Text | References | PDF (1.9 MB)
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Article
Analyses of coarse graining procedure for mesoscale simulation
Shi-aki Hyodo
Pages: 346-355
Published online: 08 Jul 2011
AbstractforAnalyses of coarse graining procedure for mesoscale simulation | Full Text | References | PDF (163.3 KB)
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Open Access
Article
An evaluation of the thermal properties of H2 and O2 on the basis of ab initio calculations for their intermolecular interactions
Mitsuo Koshi, Shin-ichi Tsuda & Kazuya Shimizu
Pages: 356-365
Published online: 05 Aug 2011
AbstractforAn evaluation of the thermal properties of H2 and O2 on the basis of ab initio calculations for their intermolecular interactions | Full Text | References | PDF (262.2 KB)
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Article
Binding of Tat peptides on DOPC and DOPG lipid bilayer membrane studied by molecular dynamics simulations
Shuhei Kawamoto, Masako Takasu, Takeshi Miyakawa, Ryota Morikawa, Tatsuki Oda, Shiroh Futaki & Hidemi Nagao
Pages: 366-368
Published online: 17 Aug 2011
AbstractforBinding of Tat peptides on DOPC and DOPG lipid bilayer membrane studied by molecular dynamics simulations | Full Text | References | PDF (125.2 KB)
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Article
First-principles study of spontaneous polarisation and water dipole moment in ferroelectric ice XI
Fumiyuki Ishii, Kei Terada & Shinichi Miura
Pages: 369-372
Published online: 17 Aug 2011
AbstractforFirst-principles study of spontaneous polarisation and water dipole moment in ferroelectric ice XI | Full Text | References | PDF (130.8 KB)
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Article
Liquid–solid phase transitions of Lennard-Jones particles confined to slit pores: towards the construction of temperature–pressure-slit width phase diagram
Toshihiro Kaneko, Kenji Yasuoka & Xiao Cheng Zeng
Pages: 373-377
Published online: 04 Jul 2011
AbstractforLiquid–solid phase transitions of Lennard-Jones particles confined to slit pores: towards the construction of temperature–pressure-slit width phase diagram | Full Text | References | PDF (116.2 KB)
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Article
A variational path integral molecular dynamics method applied to molecular vibrational fluctuations
Shinichi Miura
Pages: 378-383
Published online: 06 Sep 2011
AbstractforA variational path integral molecular dynamics method applied to molecular vibrational fluctuations | Full Text | References | PDF (131.4 KB)
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Article
Dynamical and thermodynamic properties of Ag+ and Cu+ halide mixtures
Shigeki Matsunaga
Pages: 384-388
Published online: 19 Aug 2011
AbstractforDynamical and thermodynamic properties of Ag+ and Cu+ halide mixtures | Full Text | References | PDF (185.6 KB)
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Article
A formulation of the ring polymer molecular dynamics
Atsushi Horikoshi
Pages: 389-396
Published online: 15 Nov 2011
AbstractforA formulation of the ring polymer molecular dynamics | Full Text | References | PDF (198.7 KB)
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Article
Cut-off radius effect of the isotropic periodic sum method for polar molecules in a bulk water system
Kazuaki Takahashi, Tetsu Narumi & Kenji Yasuoka
Pages: 397-403
Published online: 19 Aug 2011
AbstractforCut-off radius effect of the isotropic periodic sum method for polar molecules in a bulk water system | Full Text | References | PDF (312.7 KB)
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Article
Limits of classical molecular simulation on the estimation of thermodynamic properties of cryogenic hydrogen
Hiroki Nagashima, Takashi Tokumasu, Shin-ichi Tsuda, Nobuyuki Tsuboi, Mitsuo Koshi & A. Koichi Hayashi
Pages: 404-413
Published online: 17 Aug 2011
AbstractforLimits of classical molecular simulation on the estimation of thermodynamic properties of cryogenic hydrogen | Full Text | References | PDF (435.1 KB)
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Article
An application of improved force field to fully hydrated DPPC and POPC bilayers in a tensionless NPT ensemble: a test of CHARMM 27-based new force field by Högberg et al.
Y. Andoh, T. Ito & S. Okazaki
Pages: 414-418
Published online: 17 Aug 2011
AbstractforAn application of improved force field to fully hydrated DPPC and POPC bilayers in a tensionless NPT ensemble: a test of CHARMM 27-based new force field by Högberg et al. | Full Text | References | PDF (122.5 KB)
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Article
Van der Waals type equation of state for Lennard-Jones fluid and the fluctuation of the potential energy by molecular dynamics simulations
Yosuke Kataoka & Yuri Yamada
Pages: 419-424
Published online: 17 Aug 2011
AbstractforVan der Waals type equation of state for Lennard-Jones fluid and the fluctuation of the potential energy by molecular dynamics simulations | Full Text | References | PDF (277.9 KB)
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Article
Potential energy surface of 4-hexyl-4′-cyanobiphenyl (6CB) on graphite surface: a DFT study with van der Waals corrections
Hiroshi Sakuma
Pages: 425-431
Published online: 07 Oct 2011
AbstractforPotential energy surface of 4-hexyl-4′-cyanobiphenyl (6CB) on graphite surface: a DFT study with van der Waals corrections | Full Text | References | PDF (279.4 KB)
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Article
Thermal conductivity in molten alkali halides: composition dependence in mixtures of (Na–K)Cl
Keiichi Takase, Yukiyo Matsumoto, Keisuke Sato & Norikazu Ohtori
Pages: 432-436
Published online: 25 Jul 2011
AbstractforThermal conductivity in molten alkali halides: composition dependence in mixtures of (Na–K)Cl | Full Text | References | PDF (176.8 KB)
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Article
Replica-exchange molecular dynamics simulation of a lipid bilayer system with a coarse-grained model
Tetsuro Nagai & Yuko Okamoto
Pages: 437-441
Published online: 11 Aug 2011
AbstractforReplica-exchange molecular dynamics simulation of a lipid bilayer system with a coarse-grained model | Full Text | References | PDF (268 KB)
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Article
An improved torsional force field for cis-enol malonaldehyde
Yoshihiko Kurokawa, Hidekazu Kojima, Atsushi Yamada & Susumu Okazaki
Pages: 442-447
Published online: 11 Aug 2011
AbstractforAn improved torsional force field for cis-enol malonaldehyde | Full Text | References | PDF (156.9 KB)
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Article
Inter-atomic force constants from correlation effects among thermal displacement of atoms in PbTe
Xianglian, T. Sakuma, S. R. Mohapatra, H. Uehara, H. Takahashi, O. Kamishima & N. Igawa
Pages: 448-451
Published online: 17 Aug 2011
AbstractforInter-atomic force constants from correlation effects among thermal displacement of atoms in PbTe | Full Text | References | PDF (149.2 KB)
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Article
Generalised-ensemble algorithms for studying temperature and pressure dependence of complex systems
Yoshiharu Mori & Yuko Okamoto
Pages: 452-457
Published online: 20 Mar 2012
AbstractforGeneralised-ensemble algorithms for studying temperature and pressure dependence of complex systems | Full Text | References | PDF (374.5 KB)
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