Resolving the benzophenone DNA-photosensitization mechanism at QM/MM level E Dumont, M Wibowo, D Roca-Sanjuán, M Garavelli, X Assfeld, A Monari
The journal of physical chemistry letters 6 (4), 576-580, 2015
64 2015 Modeling ultrafast electron dynamics in strong magnetic fields using real-time time-dependent electronic structure methods M Wibowo, TJP Irons, AM Teale
Journal of Chemical Theory and Computation 17 (4), 2137-2165, 2021
31 2021 A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission M Wibowo, R Broer, RWA Havenith
Computational and Theoretical Chemistry 1116, 190-194, 2017
28 2017 Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization M Marazzi, M Wibowo, H Gattuso, E Dumont, D Roca-Sanjuán, A Monari
Physical Chemistry Chemical Physics 18 (11), 7829-7836, 2016
28 2016 Pre-exascale accelerated application development: The ORNL Summit experience L Luo, TP Straatsma, LEA Suarez, R Broer, D Bykov, EF D'Azevedo, ...
IBM Journal of Research and Development 64 (3/4), 11: 1-11: 21, 2020
22 2020 GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems TP Straatsma, R Broer, S Faraji, RWA Havenith, LE Suarez, RK Kathir, ...
The Journal of Chemical Physics 152 (6), 2020
19 2020 Delocalization effects in singlet fission: Comparing models with two and three interacting molecules D Accomasso, G Granucci, M Wibowo, M Persico
The Journal of Chemical Physics 152 (24), 2020
16 2020 Nonadiabatic dynamics simulations of singlet fission in 2, 5-bis (fluorene-9-ylidene)-2, 5-dihydrothiophene crystals M Wibowo, M Persico, G Granucci
Physical Chemistry Chemical Physics 21 (2), 692-701, 2019
9 2019 Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method M Wibowo, BC Huynh, CY Cheng, TJP Irons, AM Teale
Molecular Physics 121 (7-8), e2152748, 2023
5 2023 An Embedded Fragment Method for Molecules in Strong Magnetic Fields BT Speake, TJP Irons, M Wibowo, AG Johnson, G David, AM Teale
Journal of Chemical Theory and Computation 18 (12), 7412-7427, 2022
3 2022 Strong correlation in density functional theory: general discussion E Fromager, N Gidopoulos, P Gori-Giorgi, T Helgaker, PF Loos, ...
Faraday Discussions 224, 373-381, 2020
2 2020 QSym 2 : A Quantum Symbolic Symmetry Analysis Program for Electronic StructureBC Huynh, M Wibowo-Teale, AM Wibowo-Teale
Journal of Chemical Theory and Computation 20 (1), 114-133, 2023
1 2023 Real-time time-dependent self-consistent field methods with dynamic magnetic fields M Wibowo-Teale, BJ Ennifer, AM Wibowo-Teale
The Journal of Chemical Physics 159 (10), 2023
1 2023 Symmetry and reactivity of -systems in electric and magnetic fields: a perspective from conceptual DFT M Wibowo-Teale, BC Huynh, AM Wibowo-Teale, F De Proft, P Geerlings
arXiv preprint arXiv:2402.15595, 2024
2024 Magnetic optical rotation from real-time simulations in finite magnetic fields BS Ofstad, M Wibowo-Teale, HE Kristiansen, E Aurbakken, MP Kitsaras, ...
The Journal of Chemical Physics 159 (20), 2023
2023 Magnetic Optical Rotation from Real-Time Simulations in Finite Magnetic Fields B Sverdrup Ofstad, M Wibowo-Teale, HE Kristiansen, E Aurbakken, ...
arXiv e-prints, arXiv: 2308.06003, 2023
2023 Computational Modelling of Singlet Fission: From the static picture to fission dynamics MK Wibowo
2019 Source code for QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure B Huynh, M Wibowo-Teale, A Wibowo-Teale
Electronic coupling calculations for a potential singlet fission chromophore M WIBOWO, RIA BROER, RWA HAVENITH
A RASPT2 Study of the Electronic Absorption Spectrum of Porphycene MK Wibowo, V Sauri, M Rubio, D Roca-Sanjuán, M Merchán