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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
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 View111
Generalized Formulation of the Density Functional Tight Binding-Based Restricted Ensemble Kohn-Sham Method with Onsite Correction to Long-Range Correction File

Lee, In Seong , Min, Seung Kyu

Article Issue Date2022-06 View100
Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes File

Costa, Ramon , Valero, Rosendo , Maneru, Daniel Reta , Moreira, Iberio de P.R. , Illas, Francesc

Article Issue Date2015-03 View147
Tuning functionalized hexagonal boron nitride quantum dots for full visible-light fluorescence emission File

Gao, Yuan-Jun , Kwak, Sang Kyu

Article Issue Date2023-02 View98
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