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Pavlo O Dral

Showing results (11-20 of 82) with videos related to

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Nature Reviews. Chemistry|April 28, 2023
Molecular excited states through a machine learning lensPavlo O Dral, Mario Barbatti
Journal of Molecular Modeling|April 18, 2019
What is semiempirical molecular orbital theory approximating?Johannes T Margraf, Pavlo O Dral
The Journal of Organic Chemistry|October 24, 2012
Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical studyPavlo O Dral, Milan Kivala, Timothy Clark
The Journal of Chemical Physics|January 24, 2024
Modern semiempirical electronic structure methodsPavlo O Dral, Ben Hourahine, Stefan Grimme
Journal of Chemical Theory and Computation|February 9, 2019
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion CorrectionsPavlo O Dral, Xin Wu, Walter Thiel
Journal of Chemical Theory and Computation|February 12, 2026
Artificial Intelligence for Direct Prediction of Molecular Dynamics across Chemical SpaceFuchun Ge, Yuxinxin Chen, Pavlo O Dral
The Journal of Physical Chemistry Letters|September 12, 2018
Nonadiabatic Excited-State Dynamics with Machine LearningPavlo O Dral, Mario Barbatti, Walter Thiel
The Journal of Physical Chemistry. A|August 14, 2020
Machine Learning for Absorption Cross SectionsBao-Xin Xue, Mario Barbatti, Pavlo O Dral
The Journal of Organic Chemistry|October 3, 2024
Surprising Dynamics Phenomena in the Diels-Alder Reaction of C<sub>60</sub> Uncovered with AIYi-Fan Hou, Quanhao Zhang, Pavlo O Dral
Journal of Chemical Theory and Computation|April 6, 2023
Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy SurfacesYi-Fan Hou, Fuchun Ge, Pavlo O Dral
Pageof 9

Showing results (11-20 of 82) with videos related to

Sort By:
Pageof 9
Nature Reviews. Chemistry|April 28, 2023
Molecular excited states through a machine learning lensPavlo O Dral, Mario Barbatti
Journal of Molecular Modeling|April 18, 2019
What is semiempirical molecular orbital theory approximating?Johannes T Margraf, Pavlo O Dral
The Journal of Organic Chemistry|October 24, 2012
Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical studyPavlo O Dral, Milan Kivala, Timothy Clark
The Journal of Chemical Physics|January 24, 2024
Modern semiempirical electronic structure methodsPavlo O Dral, Ben Hourahine, Stefan Grimme
Journal of Chemical Theory and Computation|February 9, 2019
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion CorrectionsPavlo O Dral, Xin Wu, Walter Thiel
Journal of Chemical Theory and Computation|February 12, 2026
Artificial Intelligence for Direct Prediction of Molecular Dynamics across Chemical SpaceFuchun Ge, Yuxinxin Chen, Pavlo O Dral
The Journal of Physical Chemistry Letters|September 12, 2018
Nonadiabatic Excited-State Dynamics with Machine LearningPavlo O Dral, Mario Barbatti, Walter Thiel
The Journal of Physical Chemistry. A|August 14, 2020
Machine Learning for Absorption Cross SectionsBao-Xin Xue, Mario Barbatti, Pavlo O Dral
The Journal of Organic Chemistry|October 3, 2024
Surprising Dynamics Phenomena in the Diels-Alder Reaction of C<sub>60</sub> Uncovered with AIYi-Fan Hou, Quanhao Zhang, Pavlo O Dral
Journal of Chemical Theory and Computation|April 6, 2023
Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy SurfacesYi-Fan Hou, Fuchun Ge, Pavlo O Dral
Pageof 9