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Physical Chemistry Chemical Physics : PCCP
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April 22, 2024
New insights into the photocyclization reaction of a popular diarylethene switch: a nonadiabatic molecular dynamics study
Mikołaj Martyka, Joanna Jankowska
Physical Chemistry Chemical Physics : PCCP
|
February 27, 2025
Polarized molecular wires for efficient photo-generation of free electric charge carriers
Mikołaj Martyka, Joanna Jankowska
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
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November 2, 2024
Theoretical Insights into Ultrafast Separation of Photogenerated Charges in a Push-Pull Polarized Molecular Triad
Kamil Szychta, Mikołaj Martyka, Joanna Jankowska
Chemical Science
|
February 2, 2026
Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients
Mikołaj Martyka, Joanna Jankowska, Hans Lischka, et al.
Nature Communications
|
April 7, 2026
OMNI-P2x universal neural network potential for excited-state simulations
Mikołaj Martyka, Xin-Yu Tong, Joanna Jankowska, et al.
Journal of Chemical Theory and Computation
|
February 18, 2026
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
Jakub Martinka, Mikołaj Martyka, Biman Medhi, 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.
Npj Computational Materials
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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.
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.
Page
of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Physical Chemistry Chemical Physics : PCCP
|
April 22, 2024
New insights into the photocyclization reaction of a popular diarylethene switch: a nonadiabatic molecular dynamics study
Mikołaj Martyka, Joanna Jankowska
Physical Chemistry Chemical Physics : PCCP
|
February 27, 2025
Polarized molecular wires for efficient photo-generation of free electric charge carriers
Mikołaj Martyka, Joanna Jankowska
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
November 2, 2024
Theoretical Insights into Ultrafast Separation of Photogenerated Charges in a Push-Pull Polarized Molecular Triad
Kamil Szychta, Mikołaj Martyka, Joanna Jankowska
Chemical Science
|
February 2, 2026
Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients
Mikołaj Martyka, Joanna Jankowska, Hans Lischka, et al.
Nature Communications
|
April 7, 2026
OMNI-P2x universal neural network potential for excited-state simulations
Mikołaj Martyka, Xin-Yu Tong, Joanna Jankowska, et al.
Journal of Chemical Theory and Computation
|
February 18, 2026
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
Jakub Martinka, Mikołaj Martyka, Biman Medhi, 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.
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.
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.
Page
of 1