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CombinatorixPy: Advancing mixture descriptors for computational chemistry
Published 2025-02-01Subjects: “…Computational chemistry…”
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Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study
Published 2025-01-01Get full text
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Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software
Published 2025-01-01Get full text
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Nucleophilic addition to carbonyl groups from qualitative to quantitative computational studies. A historical perspective
Published 2024-03-01Subjects: Get full text
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Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses
Published 2025-01-01Subjects: “…Computational chemistry…”
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Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling
Published 2017-01-01Get full text
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Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study
Published 2015-01-01Get full text
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Theoretical Studies on the Design of Benzo[1,2-c:4,5-c’]bis[1,2,5]selenadiazole Acceptor-Based Organic Dyes
Published 2024-12-01Get full text
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Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin
Published 2018-01-01Get full text
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Two dimensional confinement induced discontinuous chain transitions for augmented electrocaloric cooling
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Computation of Vertex Degree-Based Molecular Descriptors of Hydrocarbon Structure
Published 2022-01-01“…The prognostication of physical, chemical, and biological attributes of organic compounds is an important and still unsolved problem of computational chemistry. Topological index is the tool to predict the physicochemical properties such as boiling point, melting point, density, viscosity, and polarity of organic compounds. …”
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DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability
Published 2016-01-01“…This paper describes experimentally verifiable computational chemistry results of the environmentally benign caffeic acid (CA) antioxidant. …”
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Molecular dynamics and machine learning unlock possibilities in beauty design—A perspective
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Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives
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Hydrolysis Reactions of p-Nitrophenyl Trifluoroacetate and S-Ethyl Trifluorothioacetate
Published 2025-01-01“…Here, we used computational chemistry and experimental kinetics to investigate a model thioester molecule S-ethyl trifluorothioacetate, and extended work on a previously characterized ester p-nitrophenyl trifluoroacetate. …”
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Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution
Published 2013-01-01Get full text
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On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors
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Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors
Published 2018-01-01Get full text
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