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Showing results 1 to 11 of 11

Issue DateTitleAuthor(s)TypeView
201706Adsorption 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.ARTICLE224
201707Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalismFilatov, Michael; Liu, Fang; Martinez, Todd J.ARTICLE39
201708Description of ground and excited electronic states by ensemble density functional method with extended active spaceFilatov, Michael; Martínez, Todd J.; Kim, Kwang S.ARTICLE189
201608Design, 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; Léonard, Jeremie; Olivucci, MassimoARTICLE194
201809Direct 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.ARTICLE15
201809Eliminating 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
201809Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype CompoundFilatov, Michael; Paolino, Marco; Min, Seung Kyu; Kim, Kwang S.ARTICLE17
201611Halogen-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.ARTICLE293
201811Next-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
201612Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairsFilatov, Michael; Liu, Fang; Kim, Kwang S.; Martínez, Todd J.ARTICLE277
201608Using the GVB: Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairsFilatov, Michael; Martínez, Todd J.; Kim, Kwang S.ARTICLE253
Showing results 1 to 11 of 11