Molecular Simulation, Volume 30, Issue 13-15 (2004)

Browse this journal
Sample our Bioscience journals, sign in here to start your access, Latest two full volumes FREE to you for 14 days

Molecular Simulation, Volume 30, Issue 13-15 (2004)

See all volumes and issues
Vol 50, 2024 Vol 49, 2023 Vol 48, 2022 Vol 47, 2021 Vol 46, 2020 Vol 45, 2019 Vol 44, 2018 Vol 43, 2017 Vol 42, 2016 Vol 41, 2015 Vol 40, 2014 Vol 39, 2013 Vol 38, 2012 Vol 37, 2011 Vol 36, 2010 Vol 35, 2009 Vol 34, 2008 Vol 33, 2007 Vol 32, 2006 Vol 31, 2005 Volume 30, 2004 Vol 29, 2003 Vol 28, 2002 Vol 27, 2001 Vol 26, 2001 Vol 25, 2000 Vol 24, 2000 Vol 23, 1999-2000 Vol 22, 1999 Vol 21, 1998-1999 Vol 20, 1997-1998 Vol 19, 1997 Vol 18, 1996-1997 Vol 17, 1996 Vol 16, 1996 Vol 15, 1995 Vol 14, 1994-1995 Vol 13, 1994 Vol 12, 1994 Vol 11, 1993 Vol 10, 1993 Vol 9, 1992-1993 Vol 8, 1991-1992 Vol 7, 1991 Vol 6, 1991 Vol 5, 1990-1991 Vol 4, 1989-1990 Vol 3, 1989 Vol 2, 1989 Vol 1, 1987-1988
Download citations Download PDFs Download issue

International Conference on Molecular Simulation, Tsukuba, 2004

Original Articles

Article
Guest Editorial
Shuichi Nosé
Page: 817
Published online: 17 Jul 2006
CitationforGuest Editorial | Full Text | PDF (23 KB)
  • 15 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Molecular Simulation for Nanotechnologies: Application to Industry
Yasuaki Hiwatari, Yutaka Kaneko & Hiroaki Ishida
Pages: 819-826
Published online: 17 Jul 2006
AbstractforMolecular Simulation for Nanotechnologies: Application to Industry | Full Text | References | PDF (381.3 KB)
  • 66 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Ion Solubility in Ice: Calculation of Potentially Favorable Positions of CI− and Na+ Ions in the SPC/E Model of Ice 1 h*
E.J. Smith & A.D.J. Haymet
Pages: 827-830
Published online: 17 Jul 2006
AbstractforIon Solubility in Ice: Calculation of Potentially Favorable Positions of CI− and Na+ Ions in the SPC/E Model of Ice 1 h* | Full Text | References | PDF (153.5 KB)
  • 80 Views
  • 9 CrossRef citations
  • 0Altmetric
Article
Dynamics of Driven Systems from Newtonian to Athermal Limits
Daniel J. Lacks
Pages: 831-834
Published online: 17 Jul 2006
AbstractforDynamics of Driven Systems from Newtonian to Athermal Limits | Full Text | References | PDF (95.9 KB)
  • 22 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Vibrational Relaxation Time of CN− Ion in Water Studied by Mixed Quantum-classical Molecular Dynamics: Comparison with Fermi's Golden Rule and Influence Functional Theory
Masahiro Sato & Susumu Okazaki
Pages: 835-839
Published online: 17 Jul 2006
AbstractforVibrational Relaxation Time of CN− Ion in Water Studied by Mixed Quantum-classical Molecular Dynamics: Comparison with Fermi's Golden Rule and Influence Functional Theory | Full Text | References | PDF (92.9 KB)
  • 30 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Fluid–fluid Transition and Negative Expansion in 2 Step-function Molecules System by Statistical Mechanics
Yosuke Kataoka & Yuri Yamada
Pages: 841-846
Published online: 17 Jul 2006
AbstractforFluid–fluid Transition and Negative Expansion in 2 Step-function Molecules System by Statistical Mechanics | Full Text | References | PDF (112.6 KB)
  • 16 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Multibaric–Multithermal Ensemble Simulation for Simple Liquids
Hisashi Okumura & Yuko Okamoto †
Pages: 847-852
Published online: 17 Jul 2006
AbstractforMultibaric–Multithermal Ensemble Simulation for Simple Liquids | Full Text | References | PDF (132.7 KB)
  • 22 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Molecular Dynamics Simulation of a Rising Bubble
Mitsuhiro Matsumoto & Takahiro Matsuura
Pages: 853-859
Published online: 17 Jul 2006
AbstractforMolecular Dynamics Simulation of a Rising Bubble | Full Text | References | PDF (319.2 KB)
  • 135 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Local Behavior of Water Molecules on Brucite, Talc, and Halite Surfaces: A Molecular Dynamics Study
Hiroshi Sakuma, Taku Tsuchiya, Katsuyuki Kawamura & Kenshiro Otsuki
Pages: 861-871
Published online: 17 Jul 2006
AbstractforLocal Behavior of Water Molecules on Brucite, Talc, and Halite Surfaces: A Molecular Dynamics Study | Full Text | References | PDF (567.7 KB)
  • 231 Views
  • 18 CrossRef citations
  • 0Altmetric
Article
The Universality Concept as a Tool to Simplify Numerical Simulations
Robert Botet
Pages: 873-877
Published online: 17 Jul 2006
AbstractforThe Universality Concept as a Tool to Simplify Numerical Simulations | Full Text | References | PDF (149.9 KB)
  • 19 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Can such Long Time Steps Really be used in Dissipative Particle Dynamics Simulations?
BjØrn Hafskjold, Chee Chin Liew † & Wataru Shinoda ‡
Pages: 879-885
Published online: 17 Jul 2006
AbstractforCan such Long Time Steps Really be used in Dissipative Particle Dynamics Simulations? | Full Text | References | PDF (131.3 KB)
  • 167 Views
  • 23 CrossRef citations
  • 0Altmetric
Article
A Procedure for Molecular Electronic State Calculation in Inhomogeneous Materials
Shi-Aki Hyodo
Pages: 887-893
Published online: 17 Jul 2006
AbstractforA Procedure for Molecular Electronic State Calculation in Inhomogeneous Materials | Full Text | References | PDF (302.4 KB)
  • 38 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Monte Carlo Simulation of Thin Film Growth with Defect Formation: Application to Via Filling
Yutaka Kaneko, Yasuaki Hiwatari & Katsuhiko Ohara
Pages: 895-899
Published online: 17 Jul 2006
AbstractforMonte Carlo Simulation of Thin Film Growth with Defect Formation: Application to Via Filling | Full Text | References | PDF (98.2 KB)
  • 69 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Sorption Mechanism of Aromatic Molecules in the Interface between Liquid and Polymer Crystal
Yoshinori Tamai & Mitsuhiro Fukuda
Pages: 901-906
Published online: 17 Jul 2006
AbstractforSorption Mechanism of Aromatic Molecules in the Interface between Liquid and Polymer Crystal | Full Text | References | PDF (401.1 KB)
  • 32 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
What the Sawtooth In Situ Signal Implies about the Surface-reaction Mechanism for Alternate-supply OMVPE Growth of ZnSe
Keiji Hayashi, Takuo Kanayama & Noriyoshi Omote
Pages: 907-910
Published online: 17 Jul 2006
AbstractforWhat the Sawtooth In Situ Signal Implies about the Surface-reaction Mechanism for Alternate-supply OMVPE Growth of ZnSe | Full Text | References | PDF (169.7 KB)
  • 11 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Structure and Magnetism of Anion Iron Oxide Clusters
H. Shiroishi, T. Oda, I. Hamada & N. Fujima
Pages: 911-915
Published online: 17 Jul 2006
AbstractforStructure and Magnetism of Anion Iron Oxide Clusters | Full Text | References | PDF (174 KB)
  • 112 Views
  • 16 CrossRef citations
  • 0Altmetric
Article
Potential Energy Curves for the Isomerization of Protonated Schiff Base of Retinal on the Triplet State Surface
T. Iyama & H. Tachikawa
Pages: 917-921
Published online: 17 Jul 2006
AbstractforPotential Energy Curves for the Isomerization of Protonated Schiff Base of Retinal on the Triplet State Surface | Full Text | References | PDF (242.8 KB)
  • 31 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
A Hybrid DFT Study on the Mechanism of the Electron Conductivity of Molecular Devices Composed of Metal and Carbonyl Compounds
Hiroshi Kawabata, Yoshitaka Matsui, Ken-ichi Nakayama, Masaaki Yokoyama & Hiroto Tachikawa
Pages: 923-928
Published online: 17 Jul 2006
AbstractforA Hybrid DFT Study on the Mechanism of the Electron Conductivity of Molecular Devices Composed of Metal and Carbonyl Compounds | Full Text | References | PDF (162.3 KB)
  • 46 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Structure and Electronic Properties of Metal Di-(4-thiophenyl)-porphyrin
Y. Kikuchi, R.V. Belosludov, H. Baba, A.A. Farajian, H. Mizuseki & Y. Kawazoe
Pages: 929-933
Published online: 17 Jul 2006
AbstractforStructure and Electronic Properties of Metal Di-(4-thiophenyl)-porphyrin | Full Text | References | PDF (118.5 KB)
  • 52 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
The Pressure Dependence of Solid Boron
Akira Masago, Koun Shirai & Hiroshi Katayama-Yoshida
Pages: 935-939
Published online: 17 Jul 2006
AbstractforThe Pressure Dependence of Solid Boron | Full Text | References | PDF (160.7 KB)
  • 60 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
Supramolecule Structure for Amphiphilic Molecules by Dissipative Particle Dynamics Simulation
H. Nakamura
Pages: 941-945
Published online: 17 Jul 2006
AbstractforSupramolecule Structure for Amphiphilic Molecules by Dissipative Particle Dynamics Simulation | Full Text | References | PDF (528.4 KB)
  • 107 Views
  • 10 CrossRef citations
  • 0Altmetric
Article
Molecular-dynamics Studies on Hydrogen Atoms in Nanostructured Graphite
A. Harada, F. Shimojo & K. Hoshino
Pages: 947-951
Published online: 17 Jul 2006
AbstractforMolecular-dynamics Studies on Hydrogen Atoms in Nanostructured Graphite | Full Text | References | PDF (165.9 KB)
  • 32 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Perturbed Molecular Dynamics for Calculating Thermal Conductivity of Zirconia
M. Yoshiya, A. Harada, M. Takeuchi, K. Matsunaga & H. Matsubara
Pages: 953-961
Published online: 17 Jul 2006
AbstractforPerturbed Molecular Dynamics for Calculating Thermal Conductivity of Zirconia | Full Text | References | PDF (156.1 KB)
  • 279 Views
  • 26 CrossRef citations
  • 0Altmetric
Article
Theoretical Study of the Monomer Reaction Mechanism on Phillips CrOx/SiO2 Catalyst Using Density Functional Theory (DFT) and Paired Interacting Orbitals (PIO) Methods
Boping Liu, Yuwei Fang & Minoru Terano
Pages: 963-971
Published online: 17 Jul 2006
AbstractforTheoretical Study of the Monomer Reaction Mechanism on Phillips CrOx/SiO2 Catalyst Using Density Functional Theory (DFT) and Paired Interacting Orbitals (PIO) Methods | Full Text | References | PDF (316.5 KB)
  • 142 Views
  • 22 CrossRef citations
  • 0Altmetric
Article
Mechanism of Molecular Diffusion in Ice Crystals
Tomoko Ikeda-Fukazawa, Katsuyuki Kawamura & Takeo Hondoh
Pages: 973-979
Published online: 17 Jul 2006
AbstractforMechanism of Molecular Diffusion in Ice Crystals | Full Text | References | PDF (157.9 KB)
  • 427 Views
  • 41 CrossRef citations
  • 0Altmetric
Article
Lattice Anomaly of MgB (h-BN) and Related Compounds under Various Compression Conditions
Kazuaki Kobayashi & Masao Arai
Pages: 981-986
Published online: 17 Jul 2006
AbstractforLattice Anomaly of MgB (h-BN) and Related Compounds under Various Compression Conditions | Full Text | References | PDF (156.6 KB)
  • 22 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Order Formation Dynamics in the Early Stage of Melt Crystallization of Polymer Systems
Toshiaki Miura, Ryoichi Kishi, Akira Kaito & Masuhiro Mikami
Pages: 987-992
Published online: 17 Jul 2006
AbstractforOrder Formation Dynamics in the Early Stage of Melt Crystallization of Polymer Systems | Full Text | References | PDF (124.7 KB)
  • 25 Views
  • 1 CrossRef citations
  • 0Altmetric

Explore articles