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Physical Chemistry

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Theoretical and Computational Chemistry

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Alexei A. Kananenka

3 results in Authors: Alexei A. Kananenka

Theoretical and Computational Chemistry

Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization

Kennet Espinosa, Alexei Kananenka, Alexander Rusakov

Version 2 posted 17 October 2023

319

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Physical Chemistry

QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets

Arif Ullah, Luis E. Herrera Rodr ́iguez, Pavlo O. Dral, Alexei A. Kananenka

Version 1 posted 20 January 2023

194

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Theoretical and Computational Chemistry

A comparative study of different machine learning methods for dissipative quantum dynamics

Luis E. Herrera Rodr ́ıguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral, Alexei A. Kananenka

Version 2 posted 13 September 2022

370

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