Molecular Simulation, Volume 32, Issue 12-13 (2006)

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

Molecular Simulation, Volume 32, Issue 12-13 (2006)

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 Volume 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

Editorials

Editorial
Guest Editorial: DL_POLY–applications to molecular simulation II
W. Smith
Page: 933
Published online: 17 Feb 2007
CitationforGuest Editorial: DL_POLY–applications to molecular simulation II | Full Text | PDF (27 KB)
  • 284 Views
  • 97 CrossRef citations
  • 0Altmetric

Original Articles

Article
A short description of DL_POLY
W. Smith & I. T. Todorov
Pages: 935-943
Published online: 17 Feb 2007
AbstractforA short description of DL_POLY | Full Text | References | PDF (355.8 KB)
  • 431 Views
  • 171 CrossRef citations
  • 0Altmetric
Article
Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project
M. T. Dove, L. A. Sullivan, A. M. Walker, R. P. Bruin, T. O. H. White, K. Trachenko, P. Murray-Rust, I. T. Todorov, R. P. Tyer, P. A. Couch, K. Kleese van Dam & W. Smith
Pages: 945-952
Published online: 17 Feb 2007
AbstractforMolecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project | Full Text | References | PDF (630.4 KB)
  • 33 Views
  • 9 CrossRef citations
  • 0Altmetric
Article
Simulations of biomolecule unbinding from protein using DL_POLY
P.-L. Chau
Pages: 953-961
Published online: 17 Feb 2007
AbstractforSimulations of biomolecule unbinding from protein using DL_POLY | Full Text | References | PDF (607.4 KB)
  • 65 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Structural investigation of human wild-type Cu, Zn superoxide dismutase – a biomolecular case study using DL_POLY_3
C. W. Yong, W. Smith, R. W. Strange & S. S. Hasnain
Pages: 963-969
Published online: 17 Feb 2007
AbstractforStructural investigation of human wild-type Cu, Zn superoxide dismutase – a biomolecular case study using DL_POLY_3 | Full Text | References | PDF (421.7 KB)
  • 43 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Molecular simulation of solid–solid phase transitions
P. Bordat, A. Marbeuf & R. Brown
Pages: 971-984
Published online: 17 Feb 2007
AbstractforMolecular simulation of solid–solid phase transitions | Full Text | References | PDF (1.7 MB)
  • 260 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals
S. L. Price, S. Hamad, A. Torrisi, P. G. Karamertzanis, M. Leslie & C. R. A. Catlow
Pages: 985-997
Published online: 17 Feb 2007
AbstractforApplications Of Dl_poly And Dl_multi To Organic Molecular Crystals | Full Text | References | PDF (885.7 KB)
  • 232 Views
  • 27 CrossRef citations
  • 0Altmetric
Article
Simulations of melting of polyatomic solids and nanoparticles
Saman Alavi & Donald L. Thompson
Pages: 999-1015
Published online: 17 Feb 2007
AbstractforSimulations of melting of polyatomic solids and nanoparticles | Full Text | References | PDF (946 KB)
  • 416 Views
  • 27 CrossRef citations
  • 0Altmetric
Article
Computational polymer dynamics via DL_POLY
D. B. Adolf, S. N. Butler, P. M. Drew, S. Hotston & K. Karatasos
Pages: 1017-1023
Published online: 17 Feb 2007
AbstractforComputational polymer dynamics via DL_POLY | Full Text | References | PDF (196.9 KB)
  • 153 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Using DL_POLY to study the sensitivity of liquid structure to potential parameters
R. M. Lynden-Bell & T. G. A. Youngs
Pages: 1025-1033
Published online: 17 Feb 2007
AbstractforUsing DL_POLY to study the sensitivity of liquid structure to potential parameters | Full Text | References | PDF (344.8 KB)
  • 99 Views
  • 12 CrossRef citations
  • 0Altmetric
Article
The solvation of bromide anion in acetonitrile: a structural study based on the combination of theoretical calculations and X-ray absorption spectroscopy
R. Ayala, J. M. Martínez, R. R. Pappalardo, A. Muñoz-Páez & E. Sánchez Marcos
Pages: 1035-1043
Published online: 17 Feb 2007
AbstractforThe solvation of bromide anion in acetonitrile: a structural study based on the combination of theoretical calculations and X-ray absorption spectroscopy | Full Text | References | PDF (184.7 KB)
  • 198 Views
  • 7 CrossRef citations
  • 0Altmetric
Article
Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations
G. Malavasi, A. Pedone & M. C. Menziani
Pages: 1045-1055
Published online: 17 Feb 2007
AbstractforTowards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations | Full Text | References | PDF (1.4 MB)
  • 124 Views
  • 19 CrossRef citations
  • 0Altmetric
Article
Slow dynamics in glass-forming materials
P. Bordat, A. Lerbret, M. Descamps & F. Affouard
Pages: 1057-1068
Published online: 17 Feb 2007
AbstractforSlow dynamics in glass-forming materials | Full Text | References | PDF (1.3 MB)
  • 56 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Molecular dynamics simulation of energetic uranium recoil damage in zircon
R. Devanathan, L. R. Corrales, W. J. Weber, A. Chartier & C. Meis
Pages: 1069-1077
Published online: 17 Feb 2007
AbstractforMolecular dynamics simulation of energetic uranium recoil damage in zircon | Full Text | References | PDF (433.4 KB)
  • 131 Views
  • 29 CrossRef citations
  • 0Altmetric
Article
Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials
P. Martin, D. Spagnoli, A. Marmier, S. C. Parker, D. C. Sayle & G. Watson
Pages: 1079-1093
Published online: 17 Feb 2007
AbstractforApplication of molecular dynamics DL_POLY codes to interfaces of inorganic materials | Full Text | References | PDF (2.3 MB)
  • 234 Views
  • 18 CrossRef citations
  • 0Altmetric
Article
Simulation of the structure of organosilane film coatings
R. A. Hayes, G. W. Watson & D. J. Willock
Pages: 1095-1101
Published online: 17 Feb 2007
AbstractforSimulation of the structure of organosilane film coatings | Full Text | References | PDF (548.2 KB)
  • 61 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Temperature dependence of the structure and electrostatics of Newton black Films: insights from computer simulations
F. Bresme & J. Faraudo
Pages: 1103-1112
Published online: 17 Feb 2007
AbstractforTemperature dependence of the structure and electrostatics of Newton black Films: insights from computer simulations | Full Text | References | PDF (568.6 KB)
  • 74 Views
  • 11 CrossRef citations
  • 0Altmetric
Article
Applications of DL_POLY to modelling of mesoscopic particulate systems
J. A. Elliott, M. Benedict & M. Dutt
Pages: 1113-1121
Published online: 17 Feb 2007
AbstractforApplications of DL_POLY to modelling of mesoscopic particulate systems | Full Text | References | PDF (393.4 KB)
  • 92 Views
  • 4 CrossRef citations
  • 0Altmetric

Explore articles