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Local-Field Effects in Linear Response Properties within a Polarizable Frozen Density Embedding Method.
J Chem Theory Comput. 2022 Jan 11;18(1):380-393. doi: 10.1021/acs.jctc.1c00816. Epub 2021 Dec 15.
J Chem Theory Comput. 2022.
PMID: 34905917
Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry.
Goldsmith ZK, Harshan AK, Gerken JB, Vörös M, Galli G, Stahl SS, Hammes-Schiffer S.
Goldsmith ZK, et al. Among authors: harshan ak.
Proc Natl Acad Sci U S A. 2017 Mar 21;114(12):3050-3055. doi: 10.1073/pnas.1702081114. Epub 2017 Mar 6.
Proc Natl Acad Sci U S A. 2017.
PMID: 28265083
Free PMC article.
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Time-Dependent Density Functional Theoretical Investigation of Photoinduced Excited-State Intramolecular Dual Proton Transfer in Diformyl Dipyrromethanes.
Pradhan R, Harshan AK, Krishnavilasam Chandrika GS, Srinivasan A, Lourderaj U.
Pradhan R, et al. Among authors: harshan ak.
J Phys Chem A. 2016 Dec 22;120(50):9894-9906. doi: 10.1021/acs.jpca.6b08463. Epub 2016 Dec 13.
J Phys Chem A. 2016.
PMID: 27959546
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Computational Study of Fluorinated Diglyoxime-Iron Complexes: Tuning the Electrocatalytic Pathways for Hydrogen Evolution.
Harshan AK, Solis BH, Winkler JR, Gray HB, Hammes-Schiffer S.
Harshan AK, et al.
Inorg Chem. 2016 Mar 21;55(6):2934-40. doi: 10.1021/acs.inorgchem.5b02857. Epub 2016 Mar 4.
Inorg Chem. 2016.
PMID: 26943883
Free article.
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Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron-Proton Transfer.
Harshan AK, Yu T, Soudackov AV, Hammes-Schiffer S.
Harshan AK, et al.
J Am Chem Soc. 2015 Oct 28;137(42):13545-55. doi: 10.1021/jacs.5b07327. Epub 2015 Oct 13.
J Am Chem Soc. 2015.
PMID: 26412613
Free PMC article.
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