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Showing results 1 to 16 of 16

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 View4

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 View4

Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency File

Nikiforov, Alexander , Gamez, Jose A. , Thiel, Walter , Filatov, Michae

Article Issue Date2016-01 View3

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 View4

Design, Synthesis, and Dynamics of a Green Fluorescent Protein Fluorophore Mimic with an Ultrafast Switching Function File

Paolino, Marco , Gueye, Moussa , Pieri, Elisa , Manathunga, Madushanka , Fusi, Srefania , Cappelli, Andrea , Latterini, Loredana , Pannacci, Danilo , Filatov, Michael , Leonard, Jeremie , et al

Article Issue Date2016-08 View4

Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: Absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics File

Min, Seung Kyu , Cho, Yeonchoo , Kim, Kwang S.

Article Issue Date2011-12 View5

Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed- reference (MR) reduced density matrix File

Lee, Seunghoon , Filatov, Michael , Lee, Sangyoub , Choi, Cheol Ho

Article Issue Date2018-09 View2

Excited state non-adiabatic dynamics of the smallest polyene, trans 1, 3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy File

Boguslavskiy, Andrey E. , Schalk, Oliver , Gador, Niklas , Glover, William J. , Mori, Toshifumi , Schultz, Thomas , Schuurman, Michael S. , Martínez, Todd J. , Stolow, Albert

Article Issue Date2018-04 View11

Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound File

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

Article Issue Date2018-09 View4

Is the Molecular Berry Phase an Artifact of the Born-Oppenheimer Approximation? File

Min, Seung Kyu , Abedi, Ali , Kim, Kwang S. , Gross, E. K. U.

Article Issue Date2014-12 View3

Next-generation quantum theory of atoms in molecules for the ground and excited state of the ring-opening of cyclohexadiene File

Tian, Tian , Xu, Tianlv , Kirk, Steven R. , Filatov, Michael , Jenkins, Samantha

Article Issue Date2019-04 View4

Next-generation quantum theory of atoms in molecules for the ground and excited states of fulvene File

Huang, Wei Jie , Momen, Roya , Azizi, Alireza , Xu, Tianlv , Kirk, Steven R. , Filatov, Michael , Jenkins, Samantha

Article Issue Date2018-11 View4

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 View5

QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene File

Huang, Wei Jie , Xu, Tianlv , Kirk, Steven R. , Filatov, Michael , Jenkins, Samantha

Article Issue Date2018-12 View5

Theoretical modelling of the dynamics of primary photoprocess of cyclopropanone File

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

Article Issue Date2019-02 View5

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 View5

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