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Designing transformer oil immersion cooling servers for machine learning and first principle calculations
published 17 May 2022
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Critical pore size for micropore filling in coal samples with different rank coals
published 11 Mar 2022
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Mechanism for the photodegradation of 9,10-dibutoxyanthracene in the presence of air
published 11 Mar 2022
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Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study
published 10 Dec 2021
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Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores
published 28 Sep 2021
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A convenient approach to synthesize substituted 5-Arylidene-3-m-tolyl thiazolidine-2, 4-diones by using morpholine as a catalyst and its theoretical study
published 04 Mar 2021
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Stochastic representation decision theory: How probabilities and values are entangled dual characteristics in cognitive processes
published 14 Dec 2020
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A molecular dynamics simulation study on the propensity of Asn-Gly-containing heptapeptides towards β-turn structures: Comparison with ab initio quantum mechanical calculations
published 03 Dec 2020
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Comparative analyses of new donor-π-acceptor ferrocenyl-chalcones containing fluoro and methoxy-fluoro acceptor units as synthesized dyes for organic solar cell material
published 04 Nov 2020
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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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