Molecular Simulation, Volume 41, Issue 1-3 (2015)

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 41, Issue 1-3 (2015)

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 Volume 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

Recent Advances in the Molecular Simulation of Chemical Reactions

Guest Editorial

Editorial
Recent advances in the molecular simulation of chemical reactions
Jerome Delhommelle
Pages: 1-2
Published online: 06 Dec 2014
CitationforRecent advances in the molecular simulation of chemical reactions | Full Text | PDF (44.7 KB)
  • 1254 Views
  • 5 CrossRef citations
  • 0Altmetric
Free Access

Recent advances in the molecular simulation of chemical reactions

Article
A minimalist's reactive potential for efficient molecular modelling of chemistry
Yunfeng Shi
Pages: 3-12
Published online: 05 Jun 2014
AbstractforA minimalist's reactive potential for efficient molecular modelling of chemistry | Full Text | References | PDF (674.9 KB)
  • 214 Views
  • 1 CrossRef citations
  • 0Altmetric

Recent Advances In The Molecular Simulation Of Chemical Reactions

Article
Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis
Xiaoxia Li, Zheng Mo, Jian Liu & Li Guo
Pages: 13-27
Published online: 01 May 2014
AbstractforRevealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis | Full Text | References | PDF (1.1 MB)
  • 1165 Views
  • 52 CrossRef citations
  • 0Altmetric

Recent advances in the molecular simulation of chemical reactions

Article
Dynamic simulations of stimuli-responsive switching of azobenzene derivatives in self-assembled monolayers: reactive rotation potential and switching functions
Ziqi Tian, Jin Wen & Jing Ma
Pages: 28-42
Published online: 28 May 2014
AbstractforDynamic simulations of stimuli-responsive switching of azobenzene derivatives in self-assembled monolayers: reactive rotation potential and switching functions | Full Text | References | PDF (935.5 KB)
  • 408 Views
  • 16 CrossRef citations
  • 0Altmetric
Article
Navigating molecular space for reaction mechanisms: an efficient, automated procedure
Paul M. Zimmerman
Pages: 43-54
Published online: 25 Mar 2014
AbstractforNavigating molecular space for reaction mechanisms: an efficient, automated procedure | Full Text | References | PDF (522.3 KB)
  • 1192 Views
  • 75 CrossRef citations
  • 0Altmetric
Article
Enhanced sampling of chemical and biochemical reactions with metadynamics
Shaohui Zheng & Jim Pfaendtner
Pages: 55-72
Published online: 12 Jun 2014
AbstractforEnhanced sampling of chemical and biochemical reactions with metadynamics | Full Text | References | PDF (312.3 KB)
  • 1054 Views
  • 39 CrossRef citations
  • 0Altmetric
Article
Disintegration mechanisms of charged nanodroplets: novel systems for applying methods of activated processes
Styliani Consta & Anatoly Malevanets
Pages: 73-85
Published online: 24 Apr 2014
AbstractforDisintegration mechanisms of charged nanodroplets: novel systems for applying methods of activated processes | Full Text | References | PDF (1.1 MB)
  • 187 Views
  • 31 CrossRef citations
  • 0Altmetric

Recent Advances In The Molecular Simulation Of Chemical Reactions

Article
Approximate quantum trajectory dynamics for reactive processes in condensed phase
Sophya Garashchuk, Jacek Jakowski & Vitaly A. Rassolov
Pages: 86-106
Published online: 24 Apr 2014
AbstractforApproximate quantum trajectory dynamics for reactive processes in condensed phase | Full Text | References | PDF (746.5 KB)
  • 200 Views
  • 7 CrossRef citations
  • 0Altmetric

Recent advances in the molecular simulation of chemical reactions

Article
Assessment of approximate solutions of the quantum–classical Liouville equation for dynamics simulations of quantum subsystems embedded in classical environments
Franz Martinez & Gabriel Hanna
Pages: 107-122
Published online: 16 Jun 2014
AbstractforAssessment of approximate solutions of the quantum–classical Liouville equation for dynamics simulations of quantum subsystems embedded in classical environments | Full Text | References | PDF (523 KB)
  • 217 Views
  • 8 CrossRef citations
  • 0Altmetric
Article
Decoupling the electronic, geometric and interfacial contributions to support effects in heterogeneous catalysis
Eric D. Hermes, Glen R. Jenness & J.R. Schmidt
Pages: 123-133
Published online: 16 Jun 2014
AbstractforDecoupling the electronic, geometric and interfacial contributions to support effects in heterogeneous catalysis | Full Text | References | PDF (461.7 KB)
  • 478 Views
  • 15 CrossRef citations
  • 0Altmetric

Recent Advances In The Molecular Simulation Of Chemical Reactions

Article
Proton reduction at surface of transition metal nanocatalysts
Qingguo Meng, Jiangchao Chen & Dmitri Kilin
Pages: 134-145
Published online: 29 May 2014
AbstractforProton reduction at surface of transition metal nanocatalysts | Full Text | References | PDF (748.1 KB) | Supplemental
  • 189 Views
  • 12 CrossRef citations
  • 0Altmetric

Recent advances in the molecular simulation of chemical reactions

Article
Establishing trends in ion adsorption on the aqueous aluminium hydroxide nanoparticle Al30
Katie W. Corum & Sara E. Mason
Pages: 146-155
Published online: 22 Apr 2014
AbstractforEstablishing trends in ion adsorption on the aqueous aluminium hydroxide nanoparticle Al30 | Full Text | References | PDF (750.9 KB)
  • 206 Views
  • 11 CrossRef citations
  • 0Altmetric
Article
New developments in first-principles excited-state dynamics simulations: unveiling the solvent specificity of excited anionic cluster relaxation and electron solvation
Chun C. Mak & Gilles H. Peslherbe
Pages: 156-167
Published online: 10 Sep 2014
AbstractforNew developments in first-principles excited-state dynamics simulations: unveiling the solvent specificity of excited anionic cluster relaxation and electron solvation | Full Text | References | PDF (517.8 KB)
  • 112 Views
  • 4 CrossRef citations
  • 0Altmetric

Recent Advances In The Molecular Simulation Of Chemical Reactions

Article
Recent developments in QM/MM methods towards open-boundary multi-scale simulations
Soroosh Pezeshki & Hai Lin
Pages: 168-189
Published online: 08 May 2014
AbstractforRecent developments in QM/MM methods towards open-boundary multi-scale simulations | Full Text | References | PDF (598.6 KB)
  • 700 Views
  • 53 CrossRef citations
  • 0Altmetric

Recent advances in the molecular simulation of chemical reactions

Article
Simulating electrostatic effects on electronic transitions in proteins
Patrik R. Callis
Pages: 190-204
Published online: 13 Jun 2014
AbstractforSimulating electrostatic effects on electronic transitions in proteins | Full Text | References | PDF (644.9 KB)
  • 205 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Sitting above the maze: recent model discoveries in molecular science
Feng Wang & Marawan Ahmed
Pages: 205-229
Published online: 24 Jun 2014
AbstractforSitting above the maze: recent model discoveries in molecular science | Full Text | References | PDF (1.7 MB)
  • 206 Views
  • 5 CrossRef citations
  • 0Altmetric

Explore articles