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A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor File

Hu, Ming Xing , Xu, Tianlv , Momen, Roya , Huan, Guo , Kirk, Steven R. , Jenkins, Samantha , Filatov, Mechael

Article Issue Date2016-11 View159
Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism File

Filatov, Michael , Liu, Fang , Martinez, Todd J.

Article Issue Date2017-07 View84
Description of ground and excited electronic states by ensemble density functional method with extended active space File

Filatov, Michael , Martínez, Todd J. , Kim, Kwang S.

Article Issue Date2017-08 View93
Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium Cation File

Filatov, Michael , Min, Seung Kyu , Kim, Kwang S.

Article Issue Date2018-09 View228
Dynamics of a light-driven molecular rotary motor in an optical cavity File

Lee, In Seong , Filatov, Michael , Min, Seung Kyu

Article Issue Date2025-05 View91
Formulation of transition dipole gradients for non-adiabatic dynamics with polaritonic states File

Lee, In Seong , Filatov, Michael , Min, Seung Kyu

Article Issue Date2024-04 View228
Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor File File

Filatov(Gulak), Michael , Paolino, Marco , Kaliakin, Danil , Olivucci, Massimo , Kraka, Elfi , Min, Seung Kyu

Article Issue Date2024-07 View119
Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method File

Filatov, Michael , Min, Seung Kyu , Kim, Kwang S.

Article Issue Date2019-06 View191
Recent Developments in DFTB plus , a Software Package for Efficient Atomistic Quantum Mechanical Simulations File

Hourahine, B. , Berdakin, M. , Bich, J. A. , Bonafe, F. P. , Camacho, C. , Cui, Q. , Deshaye, M. Y. , Diaz Miron, G. , Ehlert, S. , Elstner, M. , et al

Article Issue Date2025-06 View72
Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs File

Filatov, Michael , Liu, Fang , Kim, Kwang S. , Martínez, Todd J.

Article Issue Date2016-12 View92
Theoretical modelling of the dynamics of primary photoprocess of cyclopropanone File

Filatov, Michael , Min, Seung Kyu , Choi, Cheol Ho

Article Issue Date2019-02 View66
Using the GVB: Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs File

Filatov, Michael , Martinez, Todd J. , Kim, Kwang S.

Article Issue Date2016-08 View86
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