Publications of Kakali Sen

Journal Article (5)

2017
Journal Article
Escorcia, A. M.; Sen, K.; Daza, M. C.; Doerr, M.; Thiel, W. Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida Antarctica Lipase B. ACS Catalysis 2017, 7, 115–127.
2014
Journal Article
Sen, K.; Crespo-Otero, R.; Thiel, W.; Barbatti, M. Electronic Structure of Fullerene-Squaraine Complexes for Photovoltaic Devices. Computational & Theoretical Chemistry 2014, 1040-1041, 237–242.
Journal Article
Sen, K.; Thiel, W. Role of Two Alternate Water Networks in Compound I Formation in P450eryF. The Journal of Physical Chemistry B 2014, 118, 2810–2820.
2013
Journal Article
Polyak, I.; Boulanger, E.; Sen, K.; Thiel, W. A Microiterative Intrinsic Reaction Coordinate Method for Large QM/MM Systems. Physical Chemistry Chemical Physics 2013, 15, 14188–14195.
Journal Article
Sen, K.; Crespo-Otero, R.; Weingart, O.; Thiel, W.; Barbatti, M. Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation 2013, 9, 533–542.
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