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Ligand Centered Reactivity of a Transition Metal Bound Geometrically Constrained Phosphine.
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- Chemistry - A European Journal, 2024, v. 30, n. 26, p. 1, doi. 10.1002/chem.202400624
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DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05912-5
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Tuning Reactivities of tert‐Butyllithium by the Addition of Stoichiometric Amounts of Tetrahydrofuran.
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- Chemistry - A European Journal, 2024, v. 30, n. 16, p. 1, doi. 10.1002/chem.202304226
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Evaluation of Fused Deposition Modeling Materials for 3D-Printed Container of Dosimetric Polymer Gel.
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- Gels (2310-2861), 2024, v. 10, n. 2, p. 146, doi. 10.3390/gels10020146
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- Article
Favipiravir Analogues as Inhibitors of SARS-CoV-2 RNA-Dependent RNA Polymerase, Combined Quantum Chemical Modeling, Quantitative Structure–Property Relationship, and Molecular Docking Study.
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- Molecules, 2024, v. 29, n. 2, p. 441, doi. 10.3390/molecules29020441
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Unveiling the Potential of B 3 O 3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis.
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- Molecules, 2023, v. 28, n. 24, p. 8092, doi. 10.3390/molecules28248092
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A Team for the Development of Next‐Generation Metal‐Free Catalysis.
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- Angewandte Chemie, 2023, v. 135, n. 49, p. 1, doi. 10.1002/ange.202312696
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- Article
Effects of Al powder on the reaction process and reactivity of B/KNO<sub>3</sub> energetic sticks.
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- Energetic Materials Frontiers, 2023, v. 4, n. 4, p. 235, doi. 10.1016/j.enmf.2023.10.004
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Electronic and NLO Performances of Benzohydrazide Derivatives: DFT Investigation and (RDG, AIM) Analysis.
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- Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 7, p. 777, doi. 10.1142/S2737416523500400
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Investigating the New Schiff Base (E)-2-(((2-bromo-3-methylphenyl)imino)methyl)-4-methoxyphenol Using Synthesis, XRD, DFT, FTIR spectroscopy, Hirshfeld, NBO, Frontier Molecular Orbitals, MEP and Electrophilicity-based Charge Transfer Analysis.
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- Journal of the Chemical Society of Pakistan, 2023, v. 45, n. 5, p. 439, doi. 10.52568/001389/jcsp/45.05.2023
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Crystal Structure and Spectroscopic Analysis of 3-Diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin.
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- Crystals (2073-4352), 2023, v. 13, n. 10, p. 1488, doi. 10.3390/cryst13101488
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Reactivity in chemistry: the propensity view.
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- Foundations of Chemistry, 2023, v. 25, n. 3, p. 369, doi. 10.1007/s10698-023-09477-8
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Perturbed reactivity descriptors in the two parabolas model of fractional electron number.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03048-y
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Surface Chemistry and Catalytic Reactivity of Borocarbonitride in Oxidative Dehydrogenation of Propane.
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- Angewandte Chemie, 2023, v. 135, n. 38, p. 1, doi. 10.1002/ange.202307470
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Synthesis, Reactivity and Coordination Chemistry of Group 9 PBP Boryl Pincer Complexes: [(PBP)M(PMe 3) n ] (M = Co, Rh, Ir; n = 1, 2).
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- Molecules, 2023, v. 28, n. 17, p. 6191, doi. 10.3390/molecules28176191
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A Theoretical Investigation of Novel Sila- and Germa-Spirocyclic Imines and Their Relevance for Electron-Transporting Materials and Drug Discovery.
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- Molecules, 2023, v. 28, n. 17, p. 6298, doi. 10.3390/molecules28176298
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Corrosion inhibition relevance of semicarbazides: electronic structure, reactivity and coordination chemistry.
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- Reviews in Chemical Engineering, 2023, v. 39, n. 6, p. 1005, doi. 10.1515/revce-2022-0009
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A Little Globule of Silver.
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- Brick: A Literary Journal, 2023, n. 111, p. 107
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Exploring the Chemical Reactivity, Molecular Docking, Molecular Dynamic Simulation and ADMET Properties of a Tetrahydrothienopyridine Derivative Using Computational Methods.
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- Crystals (2073-4352), 2023, v. 13, n. 7, p. 1020, doi. 10.3390/cryst13071020
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THEORETICAL STUDY OF THE PHOSPHATE UNITS STABILITY BY THE DFT B3LYP/6-311G QUANTUM METHOD.
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- Journal of Chemistry & Technologies, 2023, v. 31, n. 3, p. 477, doi. 10.15421/jchemtech.v31i3.285545
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Electrochemical, surface analysis, computational and anticorrosive studies of novel di-imine Schiff base on X65 steel surface.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-37321-8
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Dinuclear Mn(I) Complexes with Phosphido and Hydrido Bridges: Synthesis, Reactivity, and Hydrogenative Catalysis.
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- Chemistry - A European Journal, 2023, v. 29, n. 36, p. 1, doi. 10.1002/chem.202300518
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Amazon raw clay as a precursor of a clay-based adsorbent: experimental study and DFT analysis for the adsorption of Basic Yellow 2 dye.
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- Environmental Science & Pollution Research, 2023, v. 30, n. 22, p. 62602, doi. 10.1007/s11356-023-26454-y
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Effect of Amine Type on Lignin Modification to Evaluate Its Reactivity in Polyol Construction for Non-Isocyanate Polyurethanes (NIPU).
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- Journal of Renewable Materials, 2023, v. 11, n. 5, p. 2171, doi. 10.32604/jrm.2023.027835
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Iron/aluminum nanocomposites prepared by one-step reduction method and their effects on thermal decomposition of AP and AN.
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- Defence Technology, 2023, v. 22, p. 74, doi. 10.1016/j.dt.2021.11.008
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Evaluation of Low-Toxic Hybrid Sol-Gel Coatings with Organic pH-Sensitive Inhibitors for Corrosion Protection of AA2024 Aluminium Alloy.
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- Gels (2310-2861), 2023, v. 9, n. 4, p. 294, doi. 10.3390/gels9040294
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DNA Binding and Cleavage, Stopped-Flow Kinetic, Mechanistic, and Molecular Docking Studies of Cationic Ruthenium(II) Nitrosyl Complexes Containing "NS 4 " Core.
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- Molecules, 2023, v. 28, n. 7, p. 3028, doi. 10.3390/molecules28073028
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SPECTROSCOPIC, NLO, NBO, BIOCHEMICAL INVESTIGATION OF 3-(HYDROXYMETHYL)-3-METHYL-2,6-DIPHENYLPIPERIDIN-4-ONE.
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- Romanian Journal of Biophysics, 2023, v. 33, n. 2, p. 67, doi. 10.59277/rjb.2023.2.03
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Spectroscopic and computational characterizations, Hirshfeld surface investigations, anticancer studies and molecular docking analysis of novel NLO 3-hydroxy-3′,4′,5,7-tetramethoxyflavone.
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- Bulletin of Materials Science, 2023, v. 46, n. 1, p. 1, doi. 10.1007/s12034-022-02841-y
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The Diverse Modes of Oxygen Reactivity in Life & Chemistry.
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- ChemSusChem, 2022, v. 15, n. 24, p. 1, doi. 10.1002/cssc.202201323
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Coordination Chemistry of Ir with Chelating Ligands Containing a Xanthine‐Derived, Protic N‐Heterocyclic Carbene (NHC) Moiety.
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- European Journal of Inorganic Chemistry, 2022, v. 2022, n. 34, p. 1, doi. 10.1002/ejic.202200484
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A theoretical study on aza-Michael additions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02921-6
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SHE ALWAYS WORKED WITH INSPIRATION AND WAS ABLE TO INSPIRE OTHERS.
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- Journal of Chemistry & Technologies, 2022, v. 30, n. 4, p. 490, doi. 10.15421/jchemtech.v30i4.265515
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Theoretical Analysis of Structure and Reactivity as a Tool for the Interpretation and Prediction of the Properties of Analytical Reagents and Forms.
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- Journal of Analytical Chemistry, 2022, v. 77, n. 9, p. 1063, doi. 10.1134/S106193482209009X
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A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe<sup>2+</sup> binary complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 8, p. 1, doi. 10.1007/s00214-022-02896-4
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Front Cover: How Ionization Catalyzes Diels‐Alder Reactions (Chem. Eur. J. 40/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202201619
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Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05199-4
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Exploration of structural, electrostatic and photophysical behaviour of novel Ni(II), Cu(II) and Zn(II) complexes and their utility as potent antimicrobial agents.
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- Applied Organometallic Chemistry, 2022, v. 36, n. 6, p. 1, doi. 10.1002/aoc.6698
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用于生物体内甲醛可视化检测的小分子荧光探针的 研究进展.
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- Journal of Laser Biology / Acta Laser Biology Sinica, 2022, v. 31, n. 3, p. 193, doi. 10.3969/j.issn.1007-7146.2022.03.001
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Revisiting the hydroxylation phenomenon of SiO<sub>2</sub>: a study through "hard-hard" and "soft–soft" interactions.
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- Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05107-w
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Density functional theory, chemical reactivity, and the Fukui functions.
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- Foundations of Chemistry, 2022, v. 24, n. 1, p. 59, doi. 10.1007/s10698-022-09416-z
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THERMODYNAMIC AND REACTIVITY ASPECT OF ?-CYCLODEXTRINE INCLUSION COMPLEXES WITH COUMARIN DERIVATIVES.
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- Journal of the Chilean Chemical Society, 2022, v. 67, n. 2, p. 5514
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Antiradical properties of curcumin, caffeic acid phenethyl ester, and chicoric acid: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05056-4
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IGUS -- 60 Years of Successful International Collaboration on Safety of Unstable Substances.
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- CET Journal - Chemical Engineering Transactions, 2022, v. 90, p. 793, doi. 10.3303/CET2290133
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Influence of MgO on the Hydration and Shrinkage Behavior of Low Heat Portland Cement-Based Materials via Pore Structural and Fractal Analysis.
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- Fractal & Fractional, 2022, v. 6, n. 1, p. 40, doi. 10.3390/fractalfract6010040
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UV Oxidation: Mechanistic Insights Using a Model System.
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- Journal of Cosmetic Science, 2021, v. 72, p. 697
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Aminotroponiminates: Impact of the NO<sub>2</sub> Functional Group on Coordination, Isomerisation, and Backbone Substitution.
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- Chemistry - A European Journal, 2021, v. 27, n. 57, p. 14250, doi. 10.1002/chem.202102324
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Investigation of the safety features of advanced PWR assembly using SiC, Zr, FeCrAl and SS-310 as cladding materials.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-96954-9
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Hazard evaluation of ignition sensitivity and explosion severity for three typical MH<sub>2</sub> (M= Mg, Ti, Zr) of energetic materials.
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- Defence Technology, 2021, v. 17, n. 4, p. 1262, doi. 10.1016/j.dt.2020.06.011
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Methane‐to‐Methanol on Mononuclear Copper(II) Sites Supported on Al<sub>2</sub>O<sub>3</sub>: Structure of Active Sites from Electron Paramagnetic Resonance.
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- Angewandte Chemie, 2021, v. 133, n. 29, p. 16336, doi. 10.1002/ange.202105307
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