scholarly journals Molecular Mechanism of the Hydration ofCandida antarcticaLipase B in the Gas Phase: Water Adsorption Isotherms and Molecular Dynamics Simulations

ChemBioChem ◽  
2009 ◽  
Vol 10 (18) ◽  
pp. 2913-2919 ◽  
Author(s):  
Ricardo J. F. Branco ◽  
Marianne Graber ◽  
Vinciane Denis ◽  
Jürgen Pleiss
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Molecular Mechanism ◽  
Adsorption Isotherms ◽  
Water Adsorption ◽  
Phase Water ◽  
Dynamics Simulations

The cubyl cation rearrangements

2016 ◽  
Vol 52 (16) ◽  
pp. 3403-3405 ◽  
Author(s):  
Said Jalife ◽  
Sukanta Mondal ◽  
Jose Luis Cabellos ◽  
Gerardo Martinez-Guajardo ◽  
Maria A. Fernandez-Herrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations ◽  
High Level

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase.

Growth of Co isolated clusters in the gas phase: Experiment and molecular dynamics simulations

2008 ◽  
Vol 77 (8) ◽  
Author(s):  
Sébastien Rives ◽  
Alain Catherinot ◽  
Frédéric Dumas-Bouchiat ◽  
Corinne Champeaux ◽  
Arnaud Videcoq ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations

Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water

2018 ◽  
Vol 20 (8) ◽  
pp. 5569-5577 ◽  
Author(s):  
A. Fredon ◽  
H. M. Cuppen
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Thermal Diffusion ◽  
Amorphous Solid ◽  
Gas Phase Reactions ◽  
Amorphous Solid Water ◽  
Dynamics Simulations ◽  
Dust Grain

Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst.

Mass Transport in Nanoalloys Studied by Atomistic Models

2017 ◽  
Vol 12 ◽  
pp. 23-37 ◽  
Author(s):  
Riccardo Ferrando
Keyword(s):  
Molecular Dynamics ◽  
Mass Transport ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Metallic Nanoparticles ◽  
Simulation Method ◽  
Impurity Atoms ◽  
Atomistic Models ◽  
Dynamics Simulations ◽  
Small Nanoparticles

The diffusion of atoms in nanoparticles can be studied computationally by Molecular Dynamics simulations, a simulation method which allow to follow the actual trajectories of the diffusing atoms. Here we focus on the simulation of diffusion in metallic nanoparticles, first considering the case of single impurity atoms in matrix clusters, and then on the simulation of the growth in gas phase. We show that diffusion of atoms in nanoparticles can take place by a variety of different mechanisms, which very often involve collective displacements. These collective displacements are facilitated in the vicinity of the cluster surface, which, in small nanoparticles, includes a large portion of the nanoparticle itself.

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