Molecular dynamics simulations of organohalide perovskite precursors: solvent effects in the formation of perovskite solar cells

2015 ◽  
Vol 17 (35) ◽  
pp. 22770-22777 ◽  
Author(s):  
Juan José Gutierrez-Sevillano ◽  
Shahzada Ahmad ◽  
Sofía Calero ◽  
Juan A. Anta
Keyword(s):  
Molecular Dynamics ◽  
Solar Cells ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Perovskite Solar Cells ◽  
Dynamics Simulations

Molecular dynamics simulations towards the formation of perovskite embryonic units for solar cells.

Machine learning and molecular dynamics simulations assisted evolutionary design and discovery pipeline to screen the efficient small molecule acceptors for PTB7-Th based organic solar cells with over 15% efficiency

2022 ◽  
Author(s):  
Jin-Liang Wang ◽  
Asif Mahmood ◽  
Ahmad Irfan
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Solar Cells ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Organic Solar Cells ◽  
Evolutionary Design ◽  
New Materials ◽  
Dynamics Simulations ◽  
Discovery Pipeline

Organic solar cells are the most promising candidates for future commercialization. This goal can be quickly achieved by designing new materials and predicting their performance without experimentation to reduce the...

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

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

scholarly journals Quantifying the co-solvent effects on trypsin from the digestive system of carp Catla catla by biophysical techniques and molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (54) ◽  
pp. 43023-43035 ◽  
Author(s):  
P. Madhusudhana Reddy ◽  
M. Taha ◽  
Y. V. R. Kameshwar Sharma ◽  
Pannuru Venkatesu ◽  
Ming-Jer Lee
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Digestive System ◽  
Catla Catla ◽  
Biophysical Techniques ◽  
Dynamics Simulations

Urea molecules locate within 0.5 nm of the surface of trypsin.

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