Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research by Patricia Honea, Jerzy Leszczynski, Leonid Gorb, Lyssa Taylor, Brett Moore, Mohammad M. Qasim

“…This review of our computational chemistry and spectroscopic researchdescribes and compares competitive degradation mechanisms by free radical oxidative,reductive and alkali hydrolysis, relating them, when possible, to environmental risk.…”
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Role of water structure in alkaline water electrolysis by Anku Guha, Mihir Sahoo, Khorsed Alam, D. Krishna Rao, Prasenjit Sen, Tharangattu N. Narayanan

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Impact of Deuteration and Temperature on Furan Ring Dynamics by Przemyslaw Dopieralski, Iryna V. Omelchenko, Zdzislaw Latajka

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Molecular modeling by Aarti Sharma, Himanshu Gupta

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Molecular Modelling by Aarti Sharma, Himanshu Gupta

Subjects: “…Molecular modeling, computational chemistry, software’s, Molecular mechanics…”
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Nature of Luminescence and Pharmacological Activity of Sulfaguanidine by Olga Tchaikovskaya, Elena Bocharnikova, Olga Bazyl, Vlada Chaidonova, George Mayer, Paul Avramov

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Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico by Akram La Kilo, La Ode Aman, Ismail Sabihi, Jafar La Kilo

Subjects: “…Computational Chemistry, In Silico, QSAR, MLR, Molecular Docking…”
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The Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates by Thomas Bally

Subjects: “…Computational chemistry…”
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Molecular machine learning with conformer ensembles by Simon Axelrod, Rafael Gómez-Bombarelli

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Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative Stability by Krzysztof Kazimierz Zborowski

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Structural, Spectroscopic and Activity Calculations on Methanesulfonylhydrazone Derivative Chromium Pentacarbonyl Complexes by sultan erkan kariper, Koray Sayın, Duran Karakaş

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Theoretical Modeling of Redox Potentials of Biomolecules by Cheng Giuseppe Chen, Alessandro Nicola Nardi, Andrea Amadei, Marco D’Abramo

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Methods Acronyms - The Witty Side of Science by Bertosa, B., Sovic, D.

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Evaluation of the Method of Binding Tamoxifen to DNA Experimentally and Computationally by Fatemeh Sharafi Bajgan, Reza Safari, Maryam Nejat Dehkordi

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Molecular Dynamics Simulations of the Internal Mobility of Gd3+-Based MRI Contrast Agents: Consequences for Water Proton Relaxivity by Alain Borel, Fabrice Yerly, Lothar Helm, André E. Merbach

Subjects: “…Computational chemistry…”
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Evaluation of the Method of Binding Tamoxifen to DNA Experimentally and Computationally by Fatemeh Sharafi Bajgan, Reza Safari, Maryam Nejat Dehkordi

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The design of a crown ether receptor for selective collagen binding by Yihuan He

Subjects: “…Computational chemistry…”
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Estimation of activity coefficients for aqueous organic redox flow batteries: Theoretical basis and equations by Gaël Mourouga, Déborah Chery, Emmanuel Baudrin, Hyacinthe Randriamahazaka, Thomas J. Schmidt, Juergen O. Schumacher

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Effect of Copper on the Mitochondrial Carnitine/Acylcarnitine Carrier Via Interaction with Cys136 and Cys155. Possible Implications in Pathophysiology by Nicola Giangregorio, Annamaria Tonazzi, Lara Console, Mario Prejanò, Tiziana Marino, Nino Russo, Cesare Indiveri

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Pushing the limits of solubility prediction via quality-oriented data selection by Murat Cihan Sorkun, J.M. Vianney A. Koelman, Süleyman Er

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