Molecular Simulation, Volume 38, Issue 1 (2012)

Browse this journal
Sample our Physical Sciences journals, sign in here to start your FREE access for 14 days

Molecular Simulation, Volume 38, Issue 1 (2012)

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 Volume 38, 2012 Vol 37, 2011 Vol 36, 2010 Vol 35, 2009 Vol 34, 2008 Vol 33, 2007 Vol 32, 2006 Vol 31, 2005 Vol 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

Original Articles

Article
Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene
A. Camilo Jr., R. P.B. dos Santos, V. R. Coluci & D. S. Galvão
Pages: 1-7
Published online: 15 Aug 2011
AbstractforComparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene | Full Text | References | PDF (139.3 KB)
  • 248 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
GPU-accelerated molecular dynamics simulation of solid covalent crystals
Chaofeng Hou & Wei Ge
Pages: 8-15
Published online: 12 Aug 2011
AbstractforGPU-accelerated molecular dynamics simulation of solid covalent crystals | Full Text | References | PDF (265.5 KB)
  • 191 Views
  • 14 CrossRef citations
  • 0Altmetric
Article
Estimation of the free energy of hard-sphere crystals via a free-volume approach
Sang Kyu Kwak, Taezoon Park, Yong-Jin Yoon & Jong-Min Lee
Pages: 16-22
Published online: 23 Aug 2011
AbstractforEstimation of the free energy of hard-sphere crystals via a free-volume approach | Full Text | References | PDF (170.7 KB)
  • 318 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
Competition between hydrogen bonding and electric field in single-file transport of water in carbon nanotubes
Luis Figueras & Jordi Faraudo
Pages: 23-25
Published online: 12 Aug 2011
AbstractforCompetition between hydrogen bonding and electric field in single-file transport of water in carbon nanotubes | Full Text | References | PDF (150.7 KB)
  • 287 Views
  • 22 CrossRef citations
  • 0Altmetric
Article
Effects of ions on winter flounder antifreeze protein and water molecules near an ice/water interface
Kohei Hayakari & Yoshimichi Hagiwara
Pages: 26-37
Published online: 12 Aug 2011
AbstractforEffects of ions on winter flounder antifreeze protein and water molecules near an ice/water interface | Full Text | References | PDF (1.1 MB)
  • 200 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Quantitative structure–activity relationship study on antitumour activity of a series of flavonoids
Wei-Xuan Wang, Hongzong Si & Ziding Zhang
Pages: 38-44
Published online: 17 Aug 2011
AbstractforQuantitative structure–activity relationship study on antitumour activity of a series of flavonoids | Full Text | References | PDF (115.5 KB)
  • 231 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
A theoretical extension for the electrical conductivity of molten salts
Masanobu Kusakabe, Shigeharu Takeno, Takahiro Koishi, Shigeki Matsunaga & Shigeru Tamaki
Pages: 45-56
Published online: 23 Aug 2011
AbstractforA theoretical extension for the electrical conductivity of molten salts | Full Text | References | PDF (207.8 KB)
  • 117 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Excited-state hydrogen-bonding dynamics of trans-acetanilide in an aqueous environment: a theoretical study
Xiaoyu Zhang & Weiping Zhang
Pages: 57-65
Published online: 06 Sep 2011
AbstractforExcited-state hydrogen-bonding dynamics of trans-acetanilide in an aqueous environment: a theoretical study | Full Text | References | PDF (229 KB)
  • 170 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Mathematical modelling and computer simulation of Brownian motion and hybridisation of nanoparticle–bioprobe–polymer complexes in the low concentration limit
Árpád Tóth, Dániel Bánky & Vince Grolmusz
Pages: 66-71
Published online: 25 Nov 2011
AbstractforMathematical modelling and computer simulation of Brownian motion and hybridisation of nanoparticle–bioprobe–polymer complexes in the low concentration limit | Full Text | References | PDF (189.7 KB)
  • 131 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Enhanced selectivity and capacity of adsorption of CO2 and CH4 in zeolite-like metal-organic frameworks with different extra-framework cations: a molecular simulation study
Peng He, Hui Liu, Yanfeng Li, Zhigang Lei, Shiping Huang, Peng Wang & Huiping Tian
Pages: 72-83
Published online: 15 Aug 2011
AbstractforEnhanced selectivity and capacity of adsorption of CO2 and CH4 in zeolite-like metal-organic frameworks with different extra-framework cations: a molecular simulation study | Full Text | References | PDF (737.8 KB)
  • 343 Views
  • 21 CrossRef citations
  • 0Altmetric

Explore articles

Explore the most recently published articles

Modified heated CGMD simulations for discovering stable docked conformations of BiTE antibody against CD3 and CD117/c-kit
Fatin Filzah Nur Abdul Kadir et al.
Article | Published online: 24 Jul 2024
Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys
Hui Cao et al.
Article | Published online: 22 Jul 2024
Experimental and simulation study on the thermal decomposition of Xishan coal and the pyrolysis of coal with Na2SO4
Zhang Zhecheng et al.
Article | Published online: 16 Jul 2024
Development of embedded-atom method (EAM) potential for Palladium–Barium alloy
Snehanshu Pal et al.
Article | Published online: 16 Jul 2024
View all latest articles