Volume 38; Issue 5

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Molecular Simulation
Volume 38; Issue 5

Molecular Simulation

Volume 38; Issue 5

1

Generalised-ensemble algorithms for studying temperature and pressure dependence of complex systems

Mori, Yoshiharu, Okamoto, Yuko

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 412 KB

english, 2012

2

Enthalpy and entropy of transfer of alkanes from water phase to the micelle core

Fujimoto, K., Yoshii, N., Okazaki, S.

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 1.91 MB

english, 2012

3

Inter-atomic force constants from correlation effects among thermal displacement of atoms in PbTe

Xianglian,, Sakuma, T., Mohapatra, S. R., Uehara, H., Takahashi, H., Kamishima, O., Igawa, N.

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 175 KB

english, 2012

4

Analyses of coarse graining procedure for mesoscale simulation

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 197 KB

english, 2012

5

An evaluation of the thermal properties of H2 and O2 on the basis of ab initio calculations for their intermolecular interactions

Koshi, Mitsuo, Tsuda, Shin-ichi, Shimizu, Kazuya

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 295 KB

english, 2012

6

Binding of Tat peptides on DOPC and DOPG lipid bilayer membrane studied by molecular dynamics simulations

Kawamoto, Shuhei, Takasu, Masako, Miyakawa, Takeshi, Morikawa, Ryota, Oda, Tatsuki, Futaki, Shiroh, Nagao, Hidemi

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 146 KB

english, 2012

7

First-principles study of spontaneous polarisation and water dipole moment in ferroelectric ice XI

Ishii, Fumiyuki, Terada, Kei, Miura, Shinichi

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 154 KB

english, 2012

8

Dynamical and thermodynamic properties of Ag+ and Cu+ halide mixtures

Matsunaga, Shigeki

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 214 KB

english, 2012

9

A formulation of the ring polymer molecular dynamics

Horikoshi, Atsushi

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 231 KB

english, 2012

10

Limits of classical molecular simulation on the estimation of thermodynamic properties of cryogenic hydrogen

Nagashima, Hiroki, Tokumasu, Takashi, Tsuda, Shin-ichi, Tsuboi, Nobuyuki, Koshi, Mitsuo, Hayashi, A. Koichi

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 469 KB

english, 2012

11

An improved torsional force field for cis-enol malonaldehyde

Kurokawa, Yoshihiko, Kojima, Hidekazu, Yamada, Atsushi, Okazaki, Susumu

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 184 KB

english, 2012

12

Van der Waals type equation of state for Lennard-Jones fluid and the fluctuation of the potential energy by molecular dynamics simulations

Kataoka, Yosuke, Yamada, Yuri

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 308 KB

english, 2012

13

Replica-exchange molecular dynamics simulation of a lipid bilayer system with a coarse-grained model

Nagai, Tetsuro, Okamoto, Yuko

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 310 KB

english, 2012

14

Cut-off radius effect of the isotropic periodic sum method for polar molecules in a bulk water system

Takahashi, Kazuaki, Narumi, Tetsu, Yasuoka, Kenji

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 346 KB

english, 2012

15

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.

Andoh, Y., Ito, T., Okazaki, S.

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 151 KB

english, 2012

16

A variational path integral molecular dynamics method applied to molecular vibrational fluctuations

Miura, Shinichi

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 166 KB

english, 2012

17

Thermal conductivity in molten alkali halides: composition dependence in mixtures of (Na–K)Cl

Takase, Keiichi, Matsumoto, Yukiyo, Sato, Keisuke, Ohtori, Norikazu

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 207 KB

english, 2012

18

Potential energy surface of 4-hexyl-4′-cyanobiphenyl (6CB) on graphite surface: a DFT study with van der Waals corrections

Sakuma, Hiroshi

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 313 KB

english, 2012

19

Liquid–solid phase transitions of Lennard-Jones particles confined to slit pores: towards the construction of temperature–pressure-slit width phase diagram

Kaneko, Toshihiro, Yasuoka, Kenji, Zeng, Xiao Cheng

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 148 KB

english, 2012

20

Guest Editorial

Okazaki, Susumu

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 32 KB

english, 2012