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Journal of Chemical Theory and Computation
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December 16, 2024
Assessing Nonadiabatic Dynamics Methods in Long Timescales
Saikat Mukherjee, Yorick Lassmann, Rafael S Mattos, et al.
The Journal of Physical Chemistry. A
|
May 10, 2011
Nonadiabatic dynamics of uracil: population split among different decay mechanisms
Dana Nachtigallová, Adélia J A Aquino, Jaroslaw J Szymczak, et al.
Molecules (Basel, Switzerland)
|
November 26, 2016
New Insights into the State Trapping of UV-Excited Thymine
Ljiljana Stojanović, Shuming Bai, Jayashree Nagesh, et al.
The Journal of Physical Chemistry Letters
|
November 3, 2025
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Jakub Martinka, Lina Zhang, Yi-Fan Hou, et al.
The Journal of Physical Chemistry. A
|
December 17, 2024
Spectroscopy and Excited-State Dynamics of Methyl Ferulate in Molecular Beams
Ivan Romanov, Yorrick Boeije, Josene M Toldo, et al.
Npj Computational Materials
|
May 16, 2025
Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning
Mikołaj Martyka, Lina Zhang, Fuchun Ge, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 15, 2022
Correction: Modeling the heating and cooling of a chromophore after photoexcitation
Elizete Ventura, Silmar Andrade do Monte, Mariana T do Casal, et al.
Topics in Current Chemistry (Cham)
|
June 8, 2021
MLatom 2: An Integrative Platform for Atomistic Machine Learning
Pavlo O Dral, Fuchun Ge, Bao-Xin Xue, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 6, 2022
Modeling the heating and cooling of a chromophore after photoexcitation
Elizete Ventura, Silmar Andrade do Monte, Mariana T do Casal, et al.
Journal of Chemical Theory and Computation
|
November 11, 2025
MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics
Matheus de Oliveira Bispo, Rafael Souza Mattos, Max Pinheiro, et al.
Page
of 16
Search research articles
Search
Showing results (121-130 of 158) with videos related to
Sort By:
Page
of 16
Journal of Chemical Theory and Computation
|
December 16, 2024
Assessing Nonadiabatic Dynamics Methods in Long Timescales
Saikat Mukherjee, Yorick Lassmann, Rafael S Mattos, et al.
The Journal of Physical Chemistry. A
|
May 10, 2011
Nonadiabatic dynamics of uracil: population split among different decay mechanisms
Dana Nachtigallová, Adélia J A Aquino, Jaroslaw J Szymczak, et al.
Molecules (Basel, Switzerland)
|
November 26, 2016
New Insights into the State Trapping of UV-Excited Thymine
Ljiljana Stojanović, Shuming Bai, Jayashree Nagesh, et al.
The Journal of Physical Chemistry Letters
|
November 3, 2025
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Jakub Martinka, Lina Zhang, Yi-Fan Hou, et al.
The Journal of Physical Chemistry. A
|
December 17, 2024
Spectroscopy and Excited-State Dynamics of Methyl Ferulate in Molecular Beams
Ivan Romanov, Yorrick Boeije, Josene M Toldo, et al.
Npj Computational Materials
|
May 16, 2025
Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning
Mikołaj Martyka, Lina Zhang, Fuchun Ge, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 15, 2022
Correction: Modeling the heating and cooling of a chromophore after photoexcitation
Elizete Ventura, Silmar Andrade do Monte, Mariana T do Casal, et al.
Topics in Current Chemistry (Cham)
|
June 8, 2021
MLatom 2: An Integrative Platform for Atomistic Machine Learning
Pavlo O Dral, Fuchun Ge, Bao-Xin Xue, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 6, 2022
Modeling the heating and cooling of a chromophore after photoexcitation
Elizete Ventura, Silmar Andrade do Monte, Mariana T do Casal, et al.
Journal of Chemical Theory and Computation
|
November 11, 2025
MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics
Matheus de Oliveira Bispo, Rafael Souza Mattos, Max Pinheiro, et al.
Page
of 16