Volume 41; Issue 1-3

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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

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

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

english, 2015

4

A minimalist's reactive potential for efficient molecular modelling of chemistry

Journal:

Molecular Simulation

Year:

2015

Language:

english

File:

PDF, 708 KB

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

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

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

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

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

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

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

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

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

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

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

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

english, 2015