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Volume 41; Issue 1-3
Main
Molecular Simulation
Volume 41; Issue 1-3
Molecular Simulation
Volume 41; Issue 1-3
1
Enhanced sampling of chemical and biochemical reactions with metadynamics
Zheng, Shaohui
,
Pfaendtner, Jim
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 329 KB
Your tags:
english, 2015
2
Simulating electrostatic effects on electronic transitions in proteins
Callis, Patrik R.
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 678 KB
Your tags:
english, 2015
3
Approximate quantum trajectory dynamics for reactive processes in condensed phase
Garashchuk, Sophya
,
Jakowski, Jacek
,
Rassolov, Vitaly A.
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 784 KB
Your tags:
english, 2015
4
A minimalist's reactive potential for efficient molecular modelling of chemistry
Shi, Yunfeng
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 708 KB
Your tags:
english, 2015
5
Sitting above the maze: recent model discoveries in molecular science
Wang, Feng
,
Ahmed, Marawan
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 1.74 MB
Your tags:
english, 2015
6
New developments in first-principles excited-state dynamics simulations: unveiling the solvent specificity of excited anionic cluster relaxation and electron solvation
Mak, Chun C.
,
Peslherbe, Gilles H.
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 551 KB
Your tags:
english, 2015
7
Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis
Li, Xiaoxia
,
Mo, Zheng
,
Liu, Jian
,
Guo, Li
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 1.15 MB
Your tags:
english, 2015
8
Decoupling the electronic, geometric and interfacial contributions to support effects in heterogeneous catalysis
Hermes, Eric D.
,
Jenness, Glen R.
,
Schmidt, J.R.
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 491 KB
Your tags:
english, 2015
9
Dynamic simulations of stimuli-responsive switching of azobenzene derivatives in self-assembled monolayers: reactive rotation potential and switching functions
Tian, Ziqi
,
Wen, Jin
,
Ma, Jing
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 969 KB
Your tags:
english, 2015
10
Proton reduction at surface of transition metal nanocatalysts
Meng, Qingguo
,
Chen, Jiangchao
,
Kilin, Dmitri
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 749 KB
Your tags:
english, 2015
11
Recent developments in QM/MM methods towards open-boundary multi-scale simulations
Pezeshki, Soroosh
,
Lin, Hai
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 561 KB
Your tags:
english, 2015
12
Recent advances in the molecular simulation of chemical reactions
Delhommelle, Jerome
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 48 KB
Your tags:
english, 2015
13
Navigating molecular space for reaction mechanisms: an efficient, automated procedure
Zimmerman, Paul M.
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 525 KB
Your tags:
english, 2015
14
Disintegration mechanisms of charged nanodroplets: novel systems for applying methods of activated processes
Consta, Styliani
,
Malevanets, Anatoly
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 1.06 MB
Your tags:
english, 2015
15
Assessment of approximate solutions of the quantum–classical Liouville equation for dynamics simulations of quantum subsystems embedded in classical environments
Martinez, Franz
,
Hanna, Gabriel
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 526 KB
Your tags:
english, 2015
16
Establishing trends in ion adsorption on the aqueous aluminium hydroxide nanoparticle Al 30
Corum, Katie W.
,
Mason, Sara E.
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 754 KB
Your tags:
english, 2015
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