Works matching DE "PROTON affinity"
Results: 154
Synthesis and Characterization of Substituted Phosphasilenes and its Rare Homologue Stibasilene >Si=Sb−.
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- Chemistry - A European Journal, 2023, v. 29, n. 47, p. 1, doi. 10.1002/chem.202300791
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Four‐Membered Bimetallic Carbon Complex [(M(η<sup>5</sup>‐C<sub>5</sub>(CH<sub>3</sub>)<sub>5</sub>))<sub>2</sub>(μ‐NPh)(μ‐C)] (M=Fe, Ru, Os) – An Ambiphilic Carbene with Lone Pair and σ‐Hole Reactivity
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- Chemistry - A European Journal, 2023, v. 29, n. 35, p. 1, doi. 10.1002/chem.202300582
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Reactivity of a N‐Coordinated Germylene‐Borane Complex: From Ge→B to Ge→Ga Coordination.
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- Chemistry - A European Journal, 2022, v. 28, n. 70, p. 1, doi. 10.1002/chem.202202639
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Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 561, doi. 10.1007/s10822-020-00280-7
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Mass spectrometry in organic and bio‐organic catalysis: Using thermochemical properties to lend insight into mechanism.
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- Mass Spectrometry Reviews, 2023, v. 42, n. 5, p. 1965, doi. 10.1002/mas.21797
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H<sup>+</sup>/X<sup>−</sup> Co‐Transport Driven by Azobenzene Containing Aromatic Amides.
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- ChemPhotoChem, 2024, v. 8, n. 12, p. 1, doi. 10.1002/cptc.202400179
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Energy refinement and analysis of structures in the QM9 database via a highly accurate quantum chemical method.
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- Scientific Data, 2019, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41597-019-0121-7
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Stability of Molecular Complexes of Iodine and Iodine Monochloride with Nitrogen-Containing Donors.
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- Russian Journal of General Chemistry, 2024, v. 94, p. S40, doi. 10.1134/S1070363224140068
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Crystal Structure of the Molecular Complex of Silicon Tetrafluoride with 4-Phenylpyridine.
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- Russian Journal of General Chemistry, 2021, v. 91, n. 10, p. 1964, doi. 10.1134/S1070363221100066
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Interplay of Hydration and Protonation Dynamics in the K-Channel of Cytochrome c Oxidase.
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- Biomolecules (2218-273X), 2022, v. 12, n. 11, p. 1615, doi. 10.3390/biom12111615
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THE COMPARATIVE BASICITIES, Li<sup>+</sup>AND Na<sup>+</sup>CATION AFFINITIES WITH A SERIES OF HETEROCYCLIC MOLECULES: A DFT STUDY.
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- Rasayan Journal of Chemistry, 2018, v. 11, n. 2, p. 743, doi. 10.31788/rjc.2018.1123002
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Effect of aromaticity and ring strain on proton affinity of aziridine and amidine skeletons: a DFT study.
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- Journal of the Iranian Chemical Society, 2020, v. 17, n. 7, p. 1731, doi. 10.1007/s13738-020-01899-x
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PIEZO2 Proton Affinity and Availability May Also Regulate Mechanical Pain Sensitivity, Drive Central Sensitization and Neurodegeneration.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 3, p. 1246, doi. 10.3390/ijms26031246
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Strong Bases and beyond: The Prominent Contribution of Neutral Push–Pull Organic Molecules towards Superbases in the Gas Phase.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 11, p. 5591, doi. 10.3390/ijms25115591
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Non-Linear Quantitative Structure–Activity Relationships Modelling, Mechanistic Study and In-Silico Design of Flavonoids as Potent Antioxidants.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 9, p. 2328, doi. 10.3390/ijms20092328
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DFT Studies on the Antioxidant Activity of Naringenin and Its Derivatives: Effects of the Substituents at C3.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 6, p. 1450, doi. 10.3390/ijms20061450
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Mechanistic insight into the kinetic fragmentation of Norpinonic Acid in the gas phase: An experimental and DFT study.
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- Atmospheric Chemistry & Physics Discussions, 2024, p. 1, doi. 10.5194/egusphere-2024-679
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Tracing the Pathways of Waters and Protons in Photosystem II and Cytochrome c Oxidase.
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- Inorganics, 2019, v. 7, n. 2, p. 14, doi. 10.3390/inorganics7020014
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Catalytic activity of amines in the oxidation of anthrone.
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- Russian Journal of Organic Chemistry, 2014, v. 50, n. 10, p. 1443, doi. 10.1134/S107042801410008X
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Subnanometric alkaline-earth oxide clusters for sustainable nitrate to ammonia photosynthesis.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-28740-8
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Antioxidant Potential of Santowhite as Synthetic and Ascorbic Acid as Natural Polymer Additives.
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- Polymers (20734360), 2022, v. 14, n. 17, p. 3518, doi. 10.3390/polym14173518
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Computational Study of Catalytic Urethane Formation.
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- Polymers (20734360), 2022, v. 14, n. 1, p. 8, doi. 10.3390/polym14010008
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Evaluation of the Radical-Scavenging Properties of Various Flavonols in Ethanol Environment: an ab initio Study.
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- Croatica Chemica Acta, 2019, v. 92, n. 3, p. 337, doi. 10.5562/cca3449
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Proton Affinities of Organocatalysts Derived from Pyridine N-oxide.
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- Croatica Chemica Acta, 2014, v. 87, n. 4, p. 349, doi. 10.5562/cca2447
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Synthesis and structure of N-acetyliminosulfane-stabilized carbone C(SPh<sub>2</sub>NC(O)Me)<sub>2</sub>.
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- ARKIVOC: Online Journal of Organic Chemistry, 2023, v. 2023, p. 21, doi. 10.24820/ark.5550190.p011.890
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Intrinsic (gas-phase) acidity and basicity of paracetamol.
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- ARKIVOC: Online Journal of Organic Chemistry, 2014, p. 150
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Aplicyanins - brominated natural marine products with superbasic character.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2016, v. 71, n. 8, p. 883, doi. 10.1515/znb-2016-0055
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Pt(II) Derivatives with Rollover-Coordinated 6-substituted 2,2′-bipyridines: Ligands with Multiple Personalities.
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- Applied Sciences (2076-3417), 2020, v. 10, n. 19, p. 6665, doi. 10.3390/app10196665
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Formaldehyde and glyoxal measurement deploying a selected ion flow tube mass spectrometer (SIFT-MS).
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- Atmospheric Measurement Techniques, 2022, v. 15, n. 7, p. 2001, doi. 10.5194/amt-15-2001-2022
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Fragmentation inside proton-transfer-reaction-based mass spectrometers limits the detection of ROOR and ROOH peroxides.
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- Atmospheric Measurement Techniques, 2022, v. 15, n. 6, p. 1811, doi. 10.5194/amt-15-1811-2022
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Application of chemical derivatization techniques combined with chemical ionization mass spectrometry to detect stabilized Criegee intermediates and peroxy radicals in the gas phase.
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- Atmospheric Measurement Techniques, 2021, v. 14, n. 3, p. 2501, doi. 10.5194/amt-14-2501-2021
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Using dopants in the atmospheric pressure chemical ionization ion source to determine the site of protonation by ion mobility spectrometry.
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- Rapid Communications in Mass Spectrometry: RCM, 2024, v. 38, n. 18, p. 1, doi. 10.1002/rcm.9858
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Development of benzimidazole derivatives as efficient matrices for the analysis of acidic small‐molecule compounds using matrix‐assisted laser desorption/ionisation time‐of‐flight mass spectrometry in negative ion mode.
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- Rapid Communications in Mass Spectrometry: RCM, 2024, v. 38, n. 13, p. 1, doi. 10.1002/rcm.9751
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Dihydrogen phosphate anion boosts the detection of sugars in electrospray ionization mass spectrometry: A combined experimental and computational investigation.
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- Rapid Communications in Mass Spectrometry: RCM, 2022, v. 36, n. 11, p. 1, doi. 10.1002/rcm.9283
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Investigation of fragmentation pathways of norpimarane diterpenoids by mass spectrometry combined with computational chemistry.
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- Rapid Communications in Mass Spectrometry: RCM, 2022, v. 36, n. 9, p. 1, doi. 10.1002/rcm.9269
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Modeling the structure of the dayside Venusian ionosphere: Impacts of protonation and Coulomb interaction.
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- Astronomy & Astrophysics / Astronomie et Astrophysique, 2024, v. 685, p. 1, doi. 10.1051/0004-6361/202347925
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Stable four‐membered cyclosilylenes at theoretical levels.
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- Journal of the Chinese Chemical Society, 2021, v. 68, n. 4, p. 541, doi. 10.1002/jccs.202000338
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New monodentate and bidentate silylene ligands by DFT.
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- Journal of the Chinese Chemical Society, 2020, v. 67, n. 9, p. 1544, doi. 10.1002/jccs.202000113
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Novel halogenated cyclopentasilylene‐2,4‐dienes via DFT.
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- Journal of the Chinese Chemical Society, 2020, v. 67, n. 5, p. 692, doi. 10.1002/jccs.202000010
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Alkylammonium Cation Affinities of Nitrogenated Organobases: The Roles of Hydrogen Bonding and Proton Transfer.
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- ChemPlusChem, 2021, v. 86, n. 8, p. 1097, doi. 10.1002/cplu.202100235
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Can Semi-empirical Calculations Help Solve Mass Spectrometry Problems? Protonation Sites and Proton Affinities of Amino Acids.
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- ChemPlusChem, 2013, v. 78, n. 9, p. 1149, doi. 10.1002/cplu.201300173
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Effects of H-bonding and structural constituents on the acidity and potential "anticancer activity" of D-mandelonitrile-β-D-glucuronic acid by density functional theory.
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- Research on Chemical Intermediates, 2020, v. 46, n. 10, p. 4359, doi. 10.1007/s11164-020-04204-w
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Substituent effects on novel diaminovinylidenes by DFT.
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- Research on Chemical Intermediates, 2020, v. 46, n. 4, p. 2289, doi. 10.1007/s11164-020-04092-0
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Novel silicon super bases at DFT level of theory: effects of fused benzene rings on the basicity of 2,4,6-cycloheptatrienesilylene.
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- Research on Chemical Intermediates, 2019, v. 45, n. 9, p. 4677, doi. 10.1007/s11164-019-03856-7
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The Catalytic Transformation of Ethylene Using Chromium(III) Complexes with Bidentate Nitrogen-Containing Ligands.
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- Catalysis Letters, 2020, v. 150, n. 10, p. 2873, doi. 10.1007/s10562-019-03080-3
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Application of Ion-Mobility Spectrometry to Chemical Analysis at High Concentrations.
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- Atmosphere, 2022, v. 13, n. 9, p. 1380, doi. 10.3390/atmos13091380
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Application of chemical derivatization techniques combined with chemical ionization mass spectrometry to detect stabilized Criegee intermediates and peroxy radicals in the gas phase.
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- Atmospheric Measurement Techniques Discussions, 2020, p. 1, doi. 10.5194/amt-2020-335
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- Article
The Utility of Calculated Proton Affinities in Drug Design: A DFT Study.
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- Australian Journal of Chemistry, 2018, v. 71, n. 8, p. 580, doi. 10.1071/CH18225
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Kinetic Method Analysis of the Effect of cis- and trans-Hydroxylation on the Proton Affinity of Proline.
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- Australian Journal of Chemistry, 2015, v. 68, n. 10, p. 1518, doi. 10.1071/CH15047
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G4MP2, DFT and CBS-Q calculation of proton and electron affinities, gas phase basicities and ionization energies of hydroxylamines and alkanolamines.
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- Journal of Chemical Sciences, 2014, v. 126, n. 4, p. 1209, doi. 10.1007/s12039-014-0668-y
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