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Journal of Chemical Theory and Computation
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June 5, 2024
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods
Lina Zhang, Sebastian V Pios, Mikołaj Martyka, et al.
Digital Discovery
|
January 31, 2025
ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning
Max Pinheiro, Matheus de Oliveira Bispo, Rafael S Mattos, et al.
Journal of the American Chemical Society
|
December 15, 2015
Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation
Vanessa C de Medeiros, Railton B de Andrade, Ezequiel F V Leitão, et al.
Journal of Chemical Theory and Computation
|
December 31, 2025
Surface Hopping with Fully Correlated Methods
Ely G F de Miranda, Rafael Souza Mattos, Saikat Mukherjee, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 10, 2010
Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine
Zsolt Gengeliczki, Michael P Callahan, Nathan Svadlenak, et al.
Communications Chemistry
|
January 25, 2023
Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters
Temitope T Abiola, Josene M Toldo, Mariana T do Casal, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 22, 2022
Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solution
Daniel W Polak, Mariana T do Casal, Josene M Toldo, et al.
Angewandte Chemie (International Ed. in English)
|
May 31, 2020
The Impact of Aggregation on the Photophysics of Spiro-Bridged Heterotriangulenes
Marcel Krug, Maximilian Wagner, Tobias A Schaub, et al.
Journal of Chemical Theory and Computation
|
October 4, 2022
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
Mario Barbatti, Mattia Bondanza, Rachel Crespo-Otero, et al.
Journal of Chemical Theory and Computation
|
January 25, 2024
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, et al.
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of 16
Search research articles
Search
Showing results (141-150 of 158) with videos related to
Sort By:
Page
of 16
Journal of Chemical Theory and Computation
|
June 5, 2024
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods
Lina Zhang, Sebastian V Pios, Mikołaj Martyka, et al.
Digital Discovery
|
January 31, 2025
ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning
Max Pinheiro, Matheus de Oliveira Bispo, Rafael S Mattos, et al.
Journal of the American Chemical Society
|
December 15, 2015
Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation
Vanessa C de Medeiros, Railton B de Andrade, Ezequiel F V Leitão, et al.
Journal of Chemical Theory and Computation
|
December 31, 2025
Surface Hopping with Fully Correlated Methods
Ely G F de Miranda, Rafael Souza Mattos, Saikat Mukherjee, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 10, 2010
Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine
Zsolt Gengeliczki, Michael P Callahan, Nathan Svadlenak, et al.
Communications Chemistry
|
January 25, 2023
Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters
Temitope T Abiola, Josene M Toldo, Mariana T do Casal, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 22, 2022
Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solution
Daniel W Polak, Mariana T do Casal, Josene M Toldo, et al.
Angewandte Chemie (International Ed. in English)
|
May 31, 2020
The Impact of Aggregation on the Photophysics of Spiro-Bridged Heterotriangulenes
Marcel Krug, Maximilian Wagner, Tobias A Schaub, et al.
Journal of Chemical Theory and Computation
|
October 4, 2022
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
Mario Barbatti, Mattia Bondanza, Rachel Crespo-Otero, et al.
Journal of Chemical Theory and Computation
|
January 25, 2024
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, et al.
Page
of 16