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Study of molecular interactions by hydrogen bond of charged forms of makaluvamines and complex stability with H2O and glutamic acid (Glu Ac) by the theory of the functional of density (B3LYP)
Journal of molecular modeling, 2019-12, Vol.25 (12), p.1-17, Article 344
2019
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Hydrogen-bonding properties of galanthamine: an investigation through crystallographic database observations and computational chemistry
Acta crystallographica. Section B, Structural science, 2008-06, Vol.64 (3), p.338-347
2008
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Mechanism of Degradation of Rice Starch Amylopectin by Oryzenin Using ONIOM Quantum Calculations [DFT/B3LYP/6-31+G(D, P): AM1]
Computational chemistry (Irvine, Calif.), 2022, Vol.10 (4), p.139-156
2022
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The Oryzenin’s Effect on Di, Tri and Quadri-Saccharide Degradation. An Investigation by a Mixed Method: ONIOM (DFT/B3LYP/6 - 31 + G(d, p): AM1)
Computational chemistry (Irvine, Calif.), 2022, Vol.10 (2), p.97-119
2022
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Hydrogen Bonds Sites of Amylose or Amylopectin from Starch at the ONION Level (B3LYP/6-311++G [d, p]: AM1)
Computational chemistry (Irvine, Calif.), 2021, Vol.9 (1), p.85-96
2021
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Study by Quantum Chemical of Relationship between Electronic Structure and SecA Inhibitory Activity of a Series 5-cyano Thiouracil Derivatives
Journal of materials physics and chemistry (Print), 2022-09, Vol.10 (2), p.43-48
2022
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Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP)
Computational chemistry (Irvine, Calif.), 2022, Vol.10 (1), p.1-18
2022
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Catechin and Epicatechin. What’s the More Reactive?
Computational chemistry (Irvine, Calif.), 2022, Vol.10 (2), p.53-70
2022
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Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study
Computational chemistry (Irvine, Calif.), 2019, Vol.7 (4), p.95-105
2019
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DETERMINATION OF PROTONATION AND METHYLATION SITES OF NEUTRAL MAKALUVAMINES, RELATIVE STABILITY AND REACTIVITY POTENTIAL OF THE CHARGED FORMS
International journal of innovation and applied studies, 2018-12, Vol.25 (1), p.516-527
2018
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NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H 2 O or Alanine
Journal of materials science and chemical engineering, 2022, Vol.10 (10), p.78-98
2022
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Density Functional Theory (B3LYP/6-311+G(d, p)) Study of Stability, Tautomerism and Acidity of 2-Thioxanthine in Gas and Aqueous Phases
International journal of computational and theoretical chemistry (Print), 2019, Vol.7 (1), p.49
2019
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Pyrrolidine alkaloids and their glycosylated derivatives from the root bark of Dichrostachys cinerea (L) Wight & Arn. (Fabaceae)
Phytochemistry letters, 2016-06, Vol.16, p.268-276
2016
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Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives
Computational chemistry (Irvine, Calif.), 2018, Vol.6 (3), p.57-70
2018
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