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The Journal of Chemical Physics
|
March 24, 2017
A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene
Marek Pederzoli, Jiří Pittner
The Journal of Physical Chemistry. A
|
June 22, 2011
Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state
Marek Pederzoli, Jiří Pittner, Mario Barbatti, et al.
Journal of Chemical Theory and Computation
|
March 24, 2023
Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics-Molecular Mechanics Studies
Ondřej Tichý, Marek Pederzoli, Jiří Pittner, et al.
Journal of Computational Chemistry
|
March 11, 2025
Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-Based BODIPY Photosensitizer
Mirza Wasif Baig, Marek Pederzoli, Mojmír Kývala, et al.
The Journal of Physical Chemistry. B
|
October 18, 2021
Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers
Mirza Wasif Baig, Marek Pederzoli, Mojmír Kývala, et al.
Journal of Chemical Theory and Computation
|
August 8, 2019
Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics
Marek Pederzoli, Mirza Wasif Baig, Mojmír Kývala, et al.
The Journal of Chemical Physics
|
November 1, 2024
A simple approach to rotationally invariant machine learning of a vector quantity
Jakub Martinka, Marek Pederzoli, Mario Barbatti, et al.
Molecules (Basel, Switzerland)
|
July 18, 2018
Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study
Mirza Wasif Baig, Marek Pederzoli, Piotr Jurkiewicz, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study
Felix Plasser, Rachel Crespo-Otero, Marek Pederzoli, 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.
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Search research articles
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Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
March 24, 2017
A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene
Marek Pederzoli, Jiří Pittner
The Journal of Physical Chemistry. A
|
June 22, 2011
Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state
Marek Pederzoli, Jiří Pittner, Mario Barbatti, et al.
Journal of Chemical Theory and Computation
|
March 24, 2023
Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics-Molecular Mechanics Studies
Ondřej Tichý, Marek Pederzoli, Jiří Pittner, et al.
Journal of Computational Chemistry
|
March 11, 2025
Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-Based BODIPY Photosensitizer
Mirza Wasif Baig, Marek Pederzoli, Mojmír Kývala, et al.
The Journal of Physical Chemistry. B
|
October 18, 2021
Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers
Mirza Wasif Baig, Marek Pederzoli, Mojmír Kývala, et al.
Journal of Chemical Theory and Computation
|
August 8, 2019
Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics
Marek Pederzoli, Mirza Wasif Baig, Mojmír Kývala, et al.
The Journal of Chemical Physics
|
November 1, 2024
A simple approach to rotationally invariant machine learning of a vector quantity
Jakub Martinka, Marek Pederzoli, Mario Barbatti, et al.
Molecules (Basel, Switzerland)
|
July 18, 2018
Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study
Mirza Wasif Baig, Marek Pederzoli, Piotr Jurkiewicz, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study
Felix Plasser, Rachel Crespo-Otero, Marek Pederzoli, 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.
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