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Journal 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 DralAdvanced Science (Weinheim, Baden-Wurttemberg, Germany)|October 25, 2024
The Best DFT Functional Is the Ensemble of FunctionalsYuting Rui, Yuxinxin Chen, Elena Ivanova, et al.The Journal of Physical Chemistry Letters|June 24, 2022
One-Shot Trajectory Learning of Open Quantum Systems DynamicsArif Ullah, Pavlo O DralPhysical Chemistry Chemical Physics : PCCP|June 23, 2017
On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60Pavlo 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 ClarkNature Communications|April 12, 2022
Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamicsArif Ullah, Pavlo O DralNature Reviews. Chemistry|April 28, 2023
Molecular excited states through a machine learning lensPavlo O Dral, Mario BarbattiJournal of Chemical Theory and Computation|June 22, 2026
Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical SimulationsJinming Hu, Hassan Nawaz, Yi-Fan Hou, et al.Journal of Molecular Modeling|April 18, 2019
What is semiempirical molecular orbital theory approximating?Johannes T Margraf, Pavlo O DralPageof 9