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Single crystal, Hirshfeld surface and theoretical analysis of methyl 4-hydroxybenzoate, a common cosmetic, drug and food preservative—Experiment versus theory
published 06 Oct 2020
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A quantum chemical approach representing a new perspective concerning agonist and antagonist drugs in the context of schizophrenia and Parkinson’s disease
published 12 Dec 2019
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Density Functional Theory based study on structural, vibrational and NMR properties of cis - trans fulleropyrrolidine mono-adducts
published 19 Nov 2018
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A theoretical insight to understand the molecular mechanism of dual target ligand CTA-018 in the chronic kidney disease pathogenesis
published 04 Oct 2018
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Computational study on a puzzle in the biosynthetic pathway of anthocyanin: Why is an enzymatic oxidation/ reduction process required for a simple tautomerization?
published 13 Jun 2018
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Unveiled electric profiles within hydrogen bonds suggest DNA base pairs with similar bond strengths
published 05 Oct 2017
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Induction of axial chirality in divanillin by interaction with bovine serum albumin
published 02 Jun 2017
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Organic materials database: An open-access online database for data mining
published 09 Feb 2017
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A Theoretical Study on the Antioxidant Activity of Piceatannol and Isorhapontigenin Scavenging Nitric Oxide and Nitrogen Dioxide Radicals
published 09 Jan 2017
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Electron Transport in a Dioxygenase-Ferredoxin Complex: Long Range Charge Coupling between the Rieske and Non-Heme Iron Center
published 22 Sep 2016
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Physicochemical and Nonlinear Optical Properties of Novel Environmentally Benign Heterocyclic Azomethine Dyes: Experimental and Theoretical Studies
published 15 Sep 2016
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Involving High School Students in Computational Physics University Research: Theory Calculations of Toluene Adsorbed on Graphene
published 09 Aug 2016
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Axial Ligation and Redox Changes at the Cobalt Ion in Cobalamin Bound to Corrinoid Iron-Sulfur Protein (CoFeSP) or in Solution Characterized by XAS and DFT
published 06 Jul 2016
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