Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution

2014 ◽  
Vol 16 (38) ◽  
pp. 20624-20638 ◽  
Author(s):  
Giovanni Piacente ◽  
Andrea Amadei ◽  
Marco D'Abramo ◽  
Isabella Daidone ◽  
Massimiliano Aschi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Charge Separation ◽  
Quantum Chemical ◽  
Charge Recombination ◽  
Computational Approach ◽  
Induced Charge ◽  
Dynamics Simulations ◽  
Kinetics Of ◽  
Recombination Kinetics

A computational approach, based on molecular dynamics simulations and quantum-chemical calculations, is proposed for modelling the photo-induced charge separation and the kinetics of the subsequent charge recombination (CR) processes in solution.

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.

Investigation of the interfacial behavior of organics on sulfide semiconductor surfaces by quantum chemical calculations and molecular dynamics simulations

2021 ◽  
Author(s):  
Haiding Zhu ◽  
Xuefeng Ren ◽  
Shengxiang Yan ◽  
Xingyou Liang ◽  
Liguo Gao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical Calculations ◽  
Organic Pollutants ◽  
Quantum Chemical ◽  
Semiconductor Surfaces ◽  
Interfacial Behavior ◽  
The World ◽  
Dynamics Simulations

The presence of organic pollutants in the world is harmful to our existence and the environment.

scholarly journals Recognition of shorter and longer trimethyllysine analogues by epigenetic reader proteins

2018 ◽  
Vol 54 (19) ◽  
pp. 2409-2412 ◽  
Author(s):  
Abbas H. K. Al Temimi ◽  
Roman Belle ◽  
Kiran Kumar ◽  
Jordi Poater ◽  
Peter Betlem ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermodynamic Data ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Dynamics Simulations

Combined thermodynamic data, molecular dynamics simulations, and quantum chemical studies reveal that epigenetic reader proteins efficiently bind trimethylornithine and trimethylhomolysine.

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
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