Molecular-dynamics simulations of solvent effects in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile

2000 ◽  
Vol 2 (19) ◽  
pp. 4341-4353 ◽  
Author(s):  
Wibke Sudholt ◽  
Arnulf Staib ◽  
Andrzej L. Sobolewski ◽  
Wolfgang Domcke
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Intramolecular Charge Transfer ◽  
Dynamics Simulations

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.

Molecular Dynamics Simulations of Simple Peptide Models: Solvent Effects and Comparison with Experiment

1994 ◽  
Vol 98 (40) ◽  
pp. 10294-10302 ◽  
Author(s):  
Gilad Haran ◽  
Elisha Haas ◽  
Dennis C. Rapaport
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Comparison With Experiment ◽  
Peptide Models ◽  
Dynamics Simulations

Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes

2016 ◽  
Vol 136 (1) ◽  
Author(s):  
Mateus A. Gonçalves ◽  
Lizandro S. Santos ◽  
Diego M. Prata ◽  
Fernando C. Peixoto ◽  
Elaine F. F. da Cunha ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Signal Compression ◽  
Efficient Alternative ◽  
Dynamics Simulations

Solvent Effects on Kinetic Mechanisms of Self-Assembly by Peptide Amphiphiles via Molecular Dynamics Simulations

Langmuir ◽  
2014 ◽  
Vol 31 (1) ◽  
pp. 315-324 ◽  
Author(s):  
Iris W. Fu ◽  
Cade B. Markegard ◽  
Hung D. Nguyen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Self Assembly ◽  
Peptide Amphiphiles ◽  
Kinetic Mechanisms ◽  
Dynamics Simulations

scholarly journals Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential

2018 ◽  
Vol 97 (12) ◽  
Author(s):  
So Takamoto ◽  
Takahiro Yamasaki ◽  
Jun Nara ◽  
Takahisa Ohno ◽  
Chioko Kaneta ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Molecular Dynamics Simulations ◽  
Bond Order ◽  
Large Scale ◽  
Order Type ◽  
Graphene Growth ◽  
Dynamics Simulations ◽  
Type Potential
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