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Journal of Molecular Modeling|April 18, 2019
What is semiempirical molecular orbital theory approximating?Johannes T Margraf, Pavlo O DralChemical Communications (Cambridge, England)|March 6, 2024
AI in computational chemistry through the lens of a decade-long journeyPavlo O DralThe Journal of Physical Chemistry Letters|March 4, 2020
Quantum Chemistry in the Age of Machine LearningPavlo O DralJournal of Computational Chemistry|June 21, 2019
MLatom: A program package for quantum chemical research assisted by machine learningPavlo O DralJournal of Molecular Modeling|February 19, 2014
The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivityPavlo O DralThe Journal of Physical Chemistry Letters|June 24, 2022
One-Shot Trajectory Learning of Open Quantum Systems DynamicsArif Ullah, Pavlo O DralJournal of Chemical Theory and Computation|September 12, 2025
One to Rule Them All: A Universal Interatomic Potential Learning across Quantum Chemical LevelsYuxinxin Chen, Pavlo O DralPhysical Chemistry Chemical Physics : PCCP|June 23, 2017
On the feasibility of reactions through the fullerene wall: a theoretical study of NH<sub>x</sub>@C<sub>60</sub>Pavlo O Dral, Timothy ClarkThe Journal of Physical Chemistry. A|August 19, 2011
Semiempirical UNO-CAS and UNO-CI: method and applications in nanoelectronicsPavlo O Dral, Timothy ClarkChemical Science|August 14, 2025
AIQM2: organic reaction simulations beyond DFTYuxinxin Chen, Pavlo O DralPageof 15