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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 View153

Aggregation of an n-pi* Molecule Induces Fluorescence Turn-on File

Jhun, Byung Hak , Yi, Seung Yeon , Jeong, Donghyun , Cho, Jaeheung , Park, Soo Young , You, Youngmin

Article Issue Date2017-06 View131

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 View81

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 View85

Controlled Growth of Well-Defined Conjugated Polymers from the Surfaces of Multiwalled Carbon Nanotubes: Photoresponse Enhancement via Charge Separation File

Hou, Wenpeng , Zhao, Ning-Jiu , Meng, Dongli , Tang, Jing , Zeng, Yi , Wu, Yu , Weng, Yangziwan , Cheng, Chungui , Xu, Xiulai , Li, Yi , et al

Article Issue Date2016-05 View86

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 View74

Dynamics of a light-driven molecular rotary motor in an optical cavity File

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

Article Issue Date2025-05 View84

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 View121

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 View64

Extension of molecules with an inverted singlet-triplet gap with conjugated branches to alter the oscillator strength File

Kim, Hwon , Scholes, Gregory D. , Min, Seung Kyu

Article Issue Date2024-02 View94

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 View92

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 View217

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 View87

Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor File File

Filatov(Gulak), Michael , Paolino, Marco , Kaliakin, Danil , Olivucci, Massimo , Kraka, Elfi , Min, Seung Kyu

Article Issue Date2024-07 View109

Implications of the edge states for the band structure of armchair graphene nanoribbons File

Filatov, Michael , Pomogaeva, Anna , Min, Seung Kyu

Article Issue Date2025-04 View116

Investigation of near-infrared absorption properties by the GW-BSE method in heptamethine pyrylium dyes File

Pham, Nguyet N. T. , Luong, Xuan-Hoang , Guo, Hengquan , Park, Jong S. , Lee, Seung Geol

Article Issue Date2023-06 View139

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 View76

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 View185

Progress toward a formulation of density-functional theory for matrix representations File

Filatov(Gulak), Michael , Min, Seung Kyu

Article Issue Date2025-06 View53

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids File

Kim, Jeongnim , Baczewski, Andrew T. , Beaudet, Todd D. , Benali, Anouar , Bennett, M. Chandler , Berrill, Mark A. , Blunt, Nick S. , Josue, Edgar , Borda, Landinez , Casula, Michele , et al

Article Issue Date2018-05 View124

Recent Developments in DFTB plus , a Software Package for Efficient Atomistic Quantum Mechanical Simulations File

Hourahine, B. , Berdakin, M. , Bich, J. A. , Bonafe, F. P. , Camacho, C. , Cui, Q. , Deshaye, M. Y. , Diaz Miron, G. , Ehlert, S. , Elstner, M. , et al

Article Issue Date2025-06 View63

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 View87

Spectral splitting photovoltaics using perovskite and wideband dye-sensitized solar cells File File

Kinoshita, Takumi , Nonomura, Kazuteru , Jeon, Nam Joong , Giordano, Fabrizio , Abate, Antonio , Uchida, Satoshi , Kubo, Takaya , Seok, Sang Il , Nazeeruddin, Mohammad Khaja , Hagfeldt, Anders , et al

Article Issue Date2015-11 View136

Spectroscopic and Computational Studies of a Series of High-Spin Ni(II) Thiolate Complexes File

Van Heuvelen, Katherine M. , Cho, Jaeheung , Dingee, Timothy , Riordan, Charles G. , Brunold, Thomas C.

Article Issue Date2011-07 View81

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 View51

Theoretical modelling of the dynamics of primary photoprocess of cyclopropanone File

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

Article Issue Date2019-02 View63

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 View82

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