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Bond-path-rigidity and bond-path-flexibility of the ground state and first excited state of fulvene File

Mahara, Binod , Azizi, Alireza , Yang, Yong , Filatov, Michael , Kirk, Steven R. , Jenkins, Samantha

Article Issue Date2021-03 View18

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 View24

Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors File

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

Article Issue Date2019-05 View13

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 View19

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 View77

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 View7

Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach File

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

Article Issue Date2019-05 View26

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 View20

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 View70

Halogen-pi Interactions between Benzene and X-2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T) File

Youn, Il Seung , Kim, Dong Yeon , Cho, Woo Jong , Madridejos, Jenica Marie L. , Lee, Han Myoung , Kolaski, Maciej , Lee, Joonho , Baig, Chunggi , Shin, Seung Koo , Filatov, Michael , et al

Article Issue Date2016-11 View13

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

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

Article Issue Date2019-02 View15

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 View17

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 View14

Next-generation quantum theory of atoms in molecules for the photochemical ring-opening reactions of oxirane File

Bin, Xin , Azizi, Alireza , Xu, Tianlv , Kirk, Steven R. , Filatov, Michael , Jenkins, Samantha

Article Issue Date2019-08 View9

Next-generation quantum theory of atoms in molecules for the S-1/S-0 conical intersections in dynamics trajectories of a light-driven rotary molecular motor File

Wang, LiLing , Azizi, Alireza , Momen, Roya , Xu, Tianlv , Kirk, Steven R. , Filatov, Michael , Jenkins, Samantha

Article Issue Date2020-01 View15

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 View75

Photochemical ring-opening reactions of oxirane with the Ehrenfest force topology File

Nie, Xing , Filatov, Michael , Kirk, Steven R. , Jenkins, Samantha

Article Issue Date2021-04 View15

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 View17

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 View14

The role of the natural transition orbital density in the S 0-S 1 and S 0-S 2 transitions of fulvene with next generation QTAIM File

Wang, LiLing , Azizi, Alireza , Xu, Tianlv , Filatov, Michael , Kirk, Steven R. , Paterson, Martin J. , Jenkins, Samantha

Article Issue Date2020-07 View10

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