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Showing results 1 to 19 of 19

Issue DateTitleAuthor(s)TypeView
2019-06A 3-D bonding perspective of the factors influencing the relative stability of the S-1/S-0 conical intersections of the penta-2,4-dieniminium cation (PSB3)Bin, Xin; Momen, Roya; Xu, Tianlv; Kirk, Steven R.; Filatov, Michael; Jenkins, SamanthaARTICLE0
2017-07Adsorption of Carbon Tetrahalides on Coronene and GrapheneHa, Miran; Kim, Dong Yeon; Li, Nannan; Madridesjos, Jenica Marie L.; Park, In Kee; Youn, Il Seung; Lee, Joonho; Baig, Chunggi; Filatov, Michael; Min, Seung Kyu; Lee, Geunsik; Kim, Kwang S.ARTICLE532
2017-07Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalismFilatov, Michael; Liu, Fang; Martinez, Todd J.ARTICLE125
2017-08Description of ground and excited electronic states by ensemble density functional method with extended active spaceFilatov, Michael; Martínez, Todd J.; Kim, Kwang S.ARTICLE419
2019-05Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motorsFilatov, Michael; Paolino, Marco; Min, Seung Kyu; Choi, Cheol HoARTICLE85
2016-08Design, Synthesis, and Dynamics of a Green Fluorescent Protein Fluorophore Mimic with an Ultrafast Switching FunctionPaolino, Marco; Gueye, Moussa; Pieri, Elisa; Manathunga, Madushanka; Fusi, Srefania; Cappelli, Andrea; Latterini, Loredana; Pannacci, Danilo; Filatov, Michael; Leonard, Jeremie; Olivucci, MassimoARTICLE298
2018-09Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium CationFilatov, Michael; Min, Seung Kyu; Kim, Kwang S.ARTICLE225
2018-09Eliminating 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 matrixLee, Seunghoon; Filatov, Michael; Lee, Sangyoub; Choi, Cheol HoARTICLE0
2019-05Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding ApproachLee, In Seong; Filatov, Michael; Min, Seung KyuARTICLE100
2018-09Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype CompoundFilatov, Michael; Paolino, Marco; Min, Seung Kyu; Kim, Kwang S.ARTICLE228
2016-11Halogen-pi Interactions between Benzene and X-2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T)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; Kim, Kwang S.ARTICLE532
2019-02Next-generation quantum theory of atoms in molecules for the ground and excited state of DHCLTian, Tian; Xu, Tianlv; Kirk, Steven R.; Filatov, Michael; Jenkins, SamanthaARTICLE0
2019-04Next-generation quantum theory of atoms in molecules for the ground and excited state of the ring-opening of cyclohexadieneTian, Tian; Xu, Tianlv; Kirk, Steven R.; Filatov, Michael; Jenkins, SamanthaARTICLE0
2018-11Next-generation quantum theory of atoms in molecules for the ground and excited states of fulveneHuang, Wei Jie; Momen, Roya; Azizi, Alireza; Xu, Tianlv; Kirk, Steven R.; Filatov, Michael; Jenkins, SamanthaARTICLE0
2019-06Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory methodFilatov, Michael; Min, Seung Kyu; Kim, Kwang S.ARTICLE353
2018-12QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulveneHuang, Wei Jie; Xu, Tianlv; Kirk, Steven R.; Filatov, Michael; Jenkins, SamanthaARTICLE0
2016-12Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairsFilatov, Michael; Liu, Fang; Kim, Kwang S.; Martínez, Todd J.ARTICLE439
2019-02Theoretical modelling of the dynamics of primary photoprocess of cyclopropanoneFilatov, Michael; Min, Seung Kyu; Choi, Cheol HoARTICLE92
2016-08Using the GVB: Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairsFilatov, Michael; Martinez, Todd J.; Kim, Kwang S.ARTICLE387
Showing results 1 to 19 of 19

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