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Dual Activation of Aromatic Diels-Alder Reactions.
Chemistry. 2019 Jul 25;25(42):9902-9912. doi: 10.1002/chem.201901617. Epub 2019 Jul 8.
Chemistry. 2019.
PMID: 31111976
Free PMC article.
Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies.
Hamlin TA, Levandowski BJ, Narsaria AK, Houk KN, Bickelhaupt FM.
Hamlin TA, et al. Among authors: narsaria ak.
Chemistry. 2019 May 2;25(25):6342-6348. doi: 10.1002/chem.201900295. Epub 2019 Mar 27.
Chemistry. 2019.
PMID: 30779472
Free PMC article.
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Distortion-Controlled Redshift of Organic Dye Molecules.
Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Hamlin TA, Lammertsma K, Bickelhaupt FM.
Narsaria AK, et al.
Chemistry. 2020 Feb 11;26(9):2080-2093. doi: 10.1002/chem.201905355. Epub 2020 Jan 30.
Chemistry. 2020.
PMID: 31815315
Free PMC article.
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Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory.
Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Lammertsma K, Bickelhaupt FM.
Narsaria AK, et al.
J Comput Chem. 2018 Dec 15;39(32):2690-2696. doi: 10.1002/jcc.25731.
J Comput Chem. 2018.
PMID: 30515900
Free PMC article.
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Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides.
Narsaria AK, Ruijter JD, Hamlin TA, Ehlers AW, Guerra CF, Lammertsma K, Bickelhaupt FM.
Narsaria AK, et al.
J Comput Chem. 2020 Jun 5;41(15):1448-1455. doi: 10.1002/jcc.26188. Epub 2020 Mar 6.
J Comput Chem. 2020.
PMID: 32142173
Free PMC article.
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Computationally Guided Molecular Design to Minimize the LE/CT Gap in D-π-A Fluorinated Triarylboranes for Efficient TADF via D and π-Bridge Tuning.
Narsaria AK, Rauch F, Krebs J, Endres P, Friedrich A, Krummenacher I, Braunschweig H, Finze M, Nitsch J, Bickelhaupt FM, Marder TB.
Narsaria AK, et al.
Adv Funct Mater. 2020 Aug 3;30(31):2002064. doi: 10.1002/adfm.202002064. Epub 2020 Jun 2.
Adv Funct Mater. 2020.
PMID: 32774198
Free PMC article.
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Electrostatically tunable interaction of CO2 with MgO surfaces and chemical switching: first-principles theory.
Sen A, Narsaria AK, Manae MA, Shetty S, Waghmare UV.
Sen A, et al. Among authors: narsaria ak.
Phys Chem Chem Phys. 2024 Feb 7;26(6):5333-5343. doi: 10.1039/d3cp04588a.
Phys Chem Chem Phys. 2024.
PMID: 38268468
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