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The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.
- Published in:
- Angewandte Chemie, 2019, v. 131, n. 12, p. 4016, doi. 10.1002/ange.201900134
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- Publication type:
- Article
The Effects of the Metal Ion Substitution into the Active Site of Metalloenzymes: A Theoretical Insight on Some Selected Cases.
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- Catalysts (2073-4344), 2020, v. 10, n. 9, p. 1038, doi. 10.3390/catal10091038
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- Article
Triesterase and Promiscuous Diesterase Activities of a Di-Co<sup>II</sup>-Containing Organophosphate Degrading Enzyme Reaction Mechanisms.
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- Chemistry - A European Journal, 2015, v. 21, n. 9, p. 3736, doi. 10.1002/chem.201405593
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- Article
Hydrogen Release from Dialkylamine-Boranes Promoted by Mg and Ca Complexes: A DFT Analysis of the Reaction Mechanism.
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- Chemistry - A European Journal, 2014, v. 20, n. 20, p. 5967, doi. 10.1002/chem.201304329
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- Article
The Catalytic Mechanism of Protein Phosphatase 5 Established by DFT Calculations.
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- Chemistry - A European Journal, 2013, v. 19, n. 42, p. 14081, doi. 10.1002/chem.201301565
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- Article
EH<sub>3</sub> (E=N, P, As) and H<sub>2</sub> Activation with N-Heterocyclic Silylene and Germylene Homologues.
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- Chemistry - A European Journal, 2013, v. 19, n. 24, p. 7835, doi. 10.1002/chem.201203736
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- Article
Catalytic Mechanism of the Arylsulfatase Promiscuous Enzyme from Pseudomonas Aeruginosa.
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- Chemistry - A European Journal, 2013, v. 19, n. 6, p. 2185, doi. 10.1002/chem.201201943
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- Article
Do Rhodium Bis(σ-amine-borane) Complexes Play a Role as Intermediates in Dehydrocoupling Reactions of Amine-boranes?
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- Chemistry - A European Journal, 2011, v. 17, n. 51, p. 14586, doi. 10.1002/chem.201102365
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- Article
Determination of the Catalytic Pathway of a Manganese Arginase Enzyme Through Density Functional Investigation.
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- Chemistry - A European Journal, 2009, v. 15, n. 32, p. 8026, doi. 10.1002/chem.200802252
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- Article
The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes.
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- Molecules, 2021, v. 26, n. 19, p. 5793, doi. 10.3390/molecules26195793
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- Article
Spectroscopic, X-ray Diffraction and Density Functional Theory Study of Intra- and Intermolecular Hydrogen Bonds in Ortho-(4-tolylsulfonamido)benzamides.
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- Molecules, 2021, v. 26, n. 4, p. 926, doi. 10.3390/molecules26040926
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- Article
Effect of Copper on the Mitochondrial Carnitine/Acylcarnitine Carrier Via Interaction with Cys136 and Cys155. Possible Implications in Pathophysiology.
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- Molecules, 2020, v. 25, n. 4, p. 820, doi. 10.3390/molecules25040820
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- Article
The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation.
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- Molecules, 2020, v. 25, n. 2, p. 328, doi. 10.3390/molecules25020328
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- Article
Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory.
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- Molecules, 2018, v. 23, n. 11, p. 2779, doi. 10.3390/molecules23112779
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- Article
Antioxidant Properties of the Vam3 Derivative of Resveratrol.
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- Molecules, 2018, v. 23, n. 10, p. 2446, doi. 10.3390/molecules23102446
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- Article
Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy.
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- Molecules, 2017, v. 22, n. 7, p. 1093, doi. 10.3390/molecules22071093
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- Article
Mechanistic Explanation of the Weak Carbonic Anhydrase's Esterase Activity.
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- Molecules, 2017, v. 22, n. 6, p. 1009, doi. 10.3390/molecules22061009
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- Article
Can Expanded Bacteriochlorins Act as Photosensitizers in Photodynamic Therapy? Good News from Density Functional Theory Computations.
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- Molecules, 2016, v. 21, n. 3, p. 288, doi. 10.3390/molecules21030288
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- Article
On the Mechanism of the Lysosomal Enzyme Iduronate‐2‐sulfatase. A Multiscale Approach.
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- ChemCatChem, 2024, v. 16, n. 16, p. 1, doi. 10.1002/cctc.202400313
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- Article
Explicit Water Molecules Play a Key Role in the Mechanism of Rhodium-Substituted Human Carbonic Anhydrase.
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- ChemCatChem, 2017, v. 9, n. 6, p. 1047, doi. 10.1002/cctc.201601433
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- Article
Density Functional Determination of the Energetics of the Formation of trans-Stilbene Catalyzed by Sulfenate Anions.
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- ChemCatChem, 2017, v. 9, n. 2, p. 278, doi. 10.1002/cctc.201601195
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- Article
Chalcogen atom effect on the intersystem crossing kinetic constant of oxygen‐ and sulfur disubstituted heteroporphyrins.
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- Journal of Computational Chemistry, 2024, v. 45, n. 16, p. 1322, doi. 10.1002/jcc.27331
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- Article
On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1254, doi. 10.1002/jcc.27326
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- Article
On the origin of photodynamic activity of hypericin and its iodine-containing derivatives.
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- Journal of Computational Chemistry, 2022, v. 43, n. 30, p. 2037, doi. 10.1002/jcc.27002
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- Article
The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 18, p. 9792, doi. 10.3390/ijms22189792
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- Article
On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 12, p. 4551, doi. 10.3390/ijms21124551
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- Article
Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 16, p. 3955, doi. 10.3390/ijms20163955
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- Article
Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 8, p. 2002, doi. 10.3390/ijms20082002
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- Article
The Catalytic Mechanism of Human Transketolase.
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- ChemPhysChem, 2019, v. 20, n. 21, p. 2881, doi. 10.1002/cphc.201900650
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- Article
On the Role of Temperature in the Depolymerization of PET by FAST‐PETase: An Atomistic Point of View on Possible Active Site Pre‐Organization and Substrate‐Destabilization Effects.
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- ChemBioChem, 2023, v. 24, n. 20, p. 1, doi. 10.1002/cbic.202300412
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- Article
Primary Antioxidant Power and M<sup>pro</sup> SARS‐CoV‐2 Non‐Covalent Inhibition Capabilities of Miquelianin.
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- Chemistry - An Asian Journal, 2024, v. 19, n. 8, p. 1, doi. 10.1002/asia.202400079
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- Article
Sequestering Ability of a Synthetic Chelating Agent towards Copper(II) and Iron(III): A Detailed Theoretical and Experimental Analysis.
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- Chemistry - An Asian Journal, 2020, v. 15, n. 20, p. 3266, doi. 10.1002/asia.202000717
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- Article
Electro-optical Properties of Neutral and Radical Ion Thienosquaraines.
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- Chemistry - An Asian Journal, 2016, v. 6, p. 10179, doi. 10.1002/chem.201601281
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- Article
Activation by Glutathione in Hypoxic Environment of an Azo‐based Rhodamine Activatable Photosensitizer. A Computational Elucidation.
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- Chemistry - A European Journal, 2022, v. 28, n. 13, p. 1, doi. 10.1002/chem.202104083
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- Article
How Lanthanide Ions Affect the Addition–Elimination Step of Methanol Dehydrogenases.
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- Chemistry - A European Journal, 2020, v. 26, n. 49, p. 11334, doi. 10.1002/chem.202001855
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- Article
Spin–Orbit Charge‐Transfer Intersystem Crossing (ISC) in Compact Electron Donor–Acceptor Dyads: ISC Mechanism and Application as Novel and Potent Photodynamic Therapy Reagents.
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- Chemistry - A European Journal, 2020, v. 26, n. 5, p. 1091, doi. 10.1002/chem.201904306
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- Article
Rationalization of the Superior Anticancer Activity of Phenanthriplatin: An In‐Depth Computational Exploration.
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- Chemistry - A European Journal, 2020, v. 26, n. 1, p. 259, doi. 10.1002/chem.201903831
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- Article
Structural and binding properties of metal ion chelators relevant to Alzheimer's disease. A theoretical investigation.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2109, doi. 10.1002/qua.23185
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- Article
Interaction of the Mn.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 6, p. 1152, doi. 10.1002/qua.22682
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Preface: Papers collected on the occasion of the 34th Congress of Chemists of Latin Expression (XXXIV CHITEL).
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 487, doi. 10.1002/qua.22370
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- Publication type:
- Article
On the interaction of rubidium and cesium mono-, strontium and barium bi-cations with DNA and RNA bases. A theoretical study.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 1, p. 138, doi. 10.1002/qua.22076
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- Article
Molecular self-organization in micro-, nano-, and macro-dimensions: From molecules to water, nanoparticles, DNA and proteins.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 1, p. 1, doi. 10.1002/qua.22324
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- Article
Introduction.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1873, doi. 10.1002/qua.21776
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- Article
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.
- Published in:
- Angewandte Chemie International Edition, 2019, v. 58, n. 12, p. 3976, doi. 10.1002/anie.201900134
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- Publication type:
- Article
Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH<sub>4</sub>, AlH<sub>2</sub>BH<sub>4</sub>, and GaH<sub>2</sub>BH<sub>4</sub>.
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- Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 518, doi. 10.1002/jcc.540090510
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- Article
Gas-phase theoretical prediction of the metal affinity of copper(I) ion for DNA and RNA bases.
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- Journal of Mass Spectrometry, 2003, v. 38, n. 3, p. 265, doi. 10.1002/jms.436
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- Article
Interaction of Cu.
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- Journal of Mass Spectrometry, 2002, v. 37, n. 8, p. 786, doi. 10.1002/jms.331
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- Article
How Can Uranium Ions (U+, U2+) Activate the O—H Bond of Water in the Gas Phase?Financial support from the Università degli Studi della Calabria and MIUR is gratefully acknowledged.
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- Angewandte Chemie, 2006, v. 118, n. 7, p. 1113, doi. 10.1002/ange.200501931
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- Article
Computational Insight on CO<sub>2</sub> Fixation to Produce Styrene Carbonate Assisted by a Single-Center Aluminum(III) Catalyst and Quaternary Ammonium Salts.
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- ChemCatChem, 2016, v. 8, n. 6, p. 1167, doi. 10.1002/cctc.201501272
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- Article
Computational Investigation on the Mechanism of Amide Bond Formation by using Phosphine-Based Redox Catalysis.
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- ChemCatChem, 2015, v. 7, n. 15, p. 2309, doi. 10.1002/cctc.201500209
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- Article