Molecular Simulation, Volume 42, Issue 6-7 (2016)

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 42, Issue 6-7 (2016)

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 Volume 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 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

Special Issue: Dedicated to Professor Ian K. Snook (1945-2013)

Special issue: Dedicated to Professor Ian K. Snook (1945–2013)

Guest Editorial Introduction
Michelle J. S. Spencer & Robert J. Rees
Page: 447
Published online: 26 Nov 2015
CitationforGuest Editorial Introduction | Full Text | PDF (108.1 KB)
  • 427 Views
  • 0 CrossRef citations
  • 0Altmetric
Free Access
The science and life of Ian K. Snook
Robert J. Rees & Michelle J.S. Spencer
Pages: 448-457
Published online: 26 Nov 2015
First Page PreviewforThe science and life of Ian K. Snook | Full Text | References | PDF (202.9 KB)
  • 1050 Views
  • 0 CrossRef citations
  • 0Altmetric
Free Access
Article
High-throughput simulation of the configuration and ionisation potential of nitrogen-doped graphene
M.C. Per, A.S. Barnard & I.K. Snook
Pages: 458-462
Published online: 11 Sep 2015
AbstractforHigh-throughput simulation of the configuration and ionisation potential of nitrogen-doped graphene | Full Text | References | PDF (217.4 KB)
  • 136 Views
  • 1 CrossRef citations
  • 0Altmetric

Special Issue: Dedicated to Professor Ian K. Snook (1945–2013)

Article
Local response in nanopores
Stefano Bernardi & Debra J. Searles
Pages: 463-473
Published online: 26 Aug 2015
AbstractforLocal response in nanopores | Full Text | References | PDF (3.4 MB)
  • 249 Views
  • 1 CrossRef citations
  • 0Altmetric

Special issue: Dedicated to Professor Ian K. Snook (1945–2013)

Article
Calculating the local nonequilibrium configurational entropy in quasi-one-dimensional heat conduction
Gary P. Morriss
Pages: 474-483
Published online: 19 Oct 2015
AbstractforCalculating the local nonequilibrium configurational entropy in quasi-one-dimensional heat conduction | Full Text | References | PDF (786.9 KB)
  • 83 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Phase separated reconstruction patterns on strained FCC (111) metal surfaces
Gregory Grochola, Ian K. Snook & Salvy P. Russo
Pages: 484-493
Published online: 15 Sep 2015
AbstractforPhase separated reconstruction patterns on strained FCC (111) metal surfaces | Full Text | References | PDF (1.6 MB)
  • 145 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism
Jeffrey R. Reimers, Michael J. Ford & Lars Goerigk
Pages: 494-510
Published online: 11 Nov 2015
AbstractforProblems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism | Full Text | References | PDF (828.3 KB)
  • 460 Views
  • 13 CrossRef citations
  • 0Altmetric
Article
Molecular dynamics simulation study of the static and dynamic properties of a model colloidal suspension with explicit solvent
S.D.W. Hannam, P.J. Daivis & G. Bryant
Pages: 511-521
Published online: 26 Aug 2015
AbstractforMolecular dynamics simulation study of the static and dynamic properties of a model colloidal suspension with explicit solvent | Full Text | References | PDF (388.5 KB)
  • 292 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Hybrid Reverse Monte Carlo and electron phase contrast image simulations of amorphous silicon with and without paracrystals
T.C. Petersen, G. Opletal, A.C.Y. Liu & S.P. Russo
Pages: 522-530
Published online: 26 Aug 2015
AbstractforHybrid Reverse Monte Carlo and electron phase contrast image simulations of amorphous silicon with and without paracrystals | Full Text | References | PDF (453.4 KB)
  • 203 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Mechanism for asymmetric bias in demonstrations of the NPI and fluctuation theorem
Charlotte F. Petersen, Denis J. Evans & Stephen R. Williams
Pages: 531-541
Published online: 15 Sep 2015
AbstractforMechanism for asymmetric bias in demonstrations of the NPI and fluctuation theorem | Full Text | References | PDF (511.3 KB)
  • 123 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Constructing ab initio models of ultra-thin Al–AlOx–Al barriers
T.C. DuBois, M.J. Cyster, G. Opletal, S.P. Russo & J.H. Cole
Pages: 542-548
Published online: 26 Aug 2015
AbstractforConstructing ab initio models of ultra-thin Al–AlOx–Al barriers | Full Text | References | PDF (333 KB)
  • 456 Views
  • 11 CrossRef citations
  • 0Altmetric
Article
The ensemble switch method and related approaches to obtain interfacial free energies between coexisting phases from simulations: a brief review
Peter Virnau, Fabian Schmitz & Kurt Binder
Pages: 549-562
Published online: 21 Sep 2015
AbstractforThe ensemble switch method and related approaches to obtain interfacial free energies between coexisting phases from simulations: a brief review | Full Text | References | PDF (739.2 KB)
  • 170 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Effect of substrate on the responsive behaviour of functionalised surfaces: insights from molecular simulation
Kamron J. Ley, Lachlan A. Shaw, George Yiapanis, Shane MacLaughlin & Irene Yarovsky
Pages: 563-572
Published online: 30 Oct 2015
AbstractforEffect of substrate on the responsive behaviour of functionalised surfaces: insights from molecular simulation | Full Text | References | PDF (598.2 KB)
  • 298 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Charge-modulated permeability and selectivity in graphdiyne for hydrogen purification
Xin Tan, Liangzhi Kou, Hassan A. Tahini & Sean C. Smith
Pages: 573-579
Published online: 02 Oct 2015
AbstractforCharge-modulated permeability and selectivity in graphdiyne for hydrogen purification | Full Text | References | PDF (467.9 KB) | Supplemental
  • 388 Views
  • 22 CrossRef citations
  • 0Altmetric
Article
Effects of interfaces on aggregates of peptides derived from pancreatic islet amyloid polypeptide
Andrew Hung
Pages: 580-595
Published online: 12 Oct 2015
AbstractforEffects of interfaces on aggregates of peptides derived from pancreatic islet amyloid polypeptide | Full Text | References | PDF (1.6 MB)
  • 135 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
A new derivation of the Hodgkin-Huxley equation for the propagating action potential
John W. Perram
Pages: 596-603
Published online: 16 Dec 2015
AbstractforA new derivation of the Hodgkin-Huxley equation for the propagating action potential | Full Text | References | PDF (382.9 KB)
  • 133 Views
  • 0 CrossRef citations
  • 0Altmetric

Explore articles