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That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation.
J Phys Chem Lett. 2016 Oct 20;7(20):4185-4190. doi: 10.1021/acs.jpclett.6b02037. Epub 2016 Oct 10.
J Phys Chem Lett. 2016.
PMID: 27704839
Electronic Structure of de Novo Peptide ACC-Hex from First Principles.
Lewis DK, Oh Y, Mohanam LN, Wierzbicki M, Ing NL, Gu L, Hochbaum A, Wu R, Cui Q, Sharifzadeh S.
Lewis DK, et al. Among authors: mohanam ln.
J Phys Chem B. 2022 Jun 7. doi: 10.1021/acs.jpcb.2c02346. Online ahead of print.
J Phys Chem B. 2022.
PMID: 35671500
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NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.
Freixas VM, Malone W, Li X, Song H, Negrin-Yuvero H, Pérez-Castillo R, White A, Gibson TR, Makhov DV, Shalashilin DV, Zhang Y, Fedik N, Kulichenko M, Messerly R, Mohanam LN, Sharifzadeh S, Bastida A, Mukamel S, Fernandez-Alberti S, Tretiak S.
Freixas VM, et al. Among authors: mohanam ln.
J Chem Theory Comput. 2023 Aug 22;19(16):5356-5368. doi: 10.1021/acs.jctc.3c00583. Epub 2023 Jul 28.
J Chem Theory Comput. 2023.
PMID: 37506288
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Libkrylov: A modular open-source software library for extremely large on-the-fly matrix computations.
Rappoport D, Bekoe S, Mohanam LN, Le S, George N, Shen Z, Furche F.
Rappoport D, et al. Among authors: mohanam ln.
J Comput Chem. 2023 Apr 30;44(11):1105-1118. doi: 10.1002/jcc.27068. Epub 2023 Jan 13.
J Comput Chem. 2023.
PMID: 36636945
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