scholarly journals Theoretical-computational modeling of charge transfer and intersystem crossing reactions in complex chemical systems

RSC Advances ◽  
2018 ◽  
Vol 8 (49) ◽  
pp. 27900-27918 ◽  
Author(s):  
Andrea Amadei ◽  
Massimiliano Aschi
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Molecular Dynamics Simulations ◽  
Computational Procedure ◽  
Intersystem Crossing ◽  
Complex Chemical ◽  
Chemical Systems ◽  
Adiabatic Processes ◽  
Dynamics Simulations ◽  
Kinetics Of

A theoretical-computational procedure, based on Molecular Dynamics simulations, is proposed for modelling the kinetics of non-adiabatic processes in very complex systems.

scholarly journals Morphology, energetics and growth kinetics of diphenylalanine fibres

2021 ◽  
Author(s):  
Phillip Mark Rodger ◽  
Caroline Montgomery ◽  
Giovanni Costantini ◽  
Alison Rodger
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Growth Kinetics ◽  
Dynamics Simulations ◽  
Kinetics Of

The formation and stability of diphenylalanine fibres are studied by combining molecular dynamics simulations with microscopy and spectroscopy experiments, quantitatively detailing their morphology, energetics and growth kinetics.

scholarly journals Folding Thermodynamics and Kinetics of Lambda-Repressor from All-Atom Molecular Dynamics Simulations

2012 ◽  
Vol 102 (3) ◽  
pp. 457a ◽  
Author(s):  
Yanxin Liu ◽  
Johan Strumpfer ◽  
Peter L. Freddolino ◽  
Martin Gruebele ◽  
Klaus Schulten
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lambda Repressor ◽  
Thermodynamics And Kinetics ◽  
Dynamics Simulations ◽  
Kinetics Of ◽  
Folding Thermodynamics

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

2018 ◽  
Vol 20 (34) ◽  
pp. 21988-21998 ◽  
Author(s):  
Guilherme C. Q. da Silva ◽  
Thiago M. Cardozo ◽  
Giovanni W. Amarante ◽  
Charlles R. A. Abreu ◽  
Bruno A. C. Horta
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Trichloroacetic Acid ◽  
Ab Initio Molecular Dynamics ◽  
Aprotic Solvents ◽  
Protic Solvents ◽  
Dynamics Simulations ◽  
Kinetics Of

The kinetics of trichloroacetic acid (TCA) decarboxylation strongly depends on the solvent in which it occurs, proceeding faster in polar aprotic solvents compared to protic solvents.

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