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The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 12, p. 3976, doi. 10.1002/anie.201900134
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- Article
Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 902, doi. 10.1139/cjc-2012-0449
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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
Reaction Mechanism of Molybdoenzyme Formate Dehydrogenase.
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- Chemistry - A European Journal, 2008, v. 14, n. 28, p. 8674, doi. 10.1002/chem.200800906
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- Article
On the Hydrolysis Mechanism of the Second-Generation Anticancer Drug Carboplatin.
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- Chemistry - A European Journal, 2007, v. 13, n. 36, p. 10108, doi. 10.1002/chem.200700887
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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
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
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
Sulphur- and Selenium-for-Oxygen Replacement as a Strategy to Obtain Dual Type I/Type II Photosensitizers for Photodynamic Therapy.
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- Molecules, 2023, v. 28, n. 7, p. 3153, doi. 10.3390/molecules28073153
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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
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
The Preferred Reaction Path for the Oxidation of Methanol by PQQ-Containing Methanol Dehydrogenase: Addition-Elimination versus Hydride-Transfer Mechanism.
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- Chemistry - A European Journal, 2007, v. 13, n. 7, p. 2109, doi. 10.1002/chem.200601123
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- Article
Structures and Electronic Absorption Spectra of a Recently Synthesised Class of Photodynamic Therapy Agents.
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- Chemistry - A European Journal, 2006, v. 12, n. 26, p. 6797, doi. 10.1002/chem.200501636
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- Article
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03050-4
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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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- 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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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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Second International Theoretical Biophysics Symposium, Örebro University, Sweden, June 28–July 1, 2005.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 259, doi. 10.1002/qua.21186
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- Article
Conformational behavior of antineoplastic peptides Dolastatin 10 and Dolastatin 15 from Monte Carlo and molecular dynamics simulations.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 318, doi. 10.1002/qua.21195
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- Article
On the interaction between manganese cation (Mn.
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- International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 903, doi. 10.1002/qua.954
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- Article
Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer.
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- International Journal of Quantum Chemistry, 2001, v. 85, n. 3, p. 162, doi. 10.1002/qua.1083
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- Article
Odd-even alternation of global hardnesses in the Na<sub> n</sub> ( n=2-9) clusters.
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- International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 105, doi. 10.1002/1097-461X(2000)80:2<105::AID-QUA5>3.0.CO;2-K
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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 International Edition, 2006, v. 45, n. 7, p. 1095, doi. 10.1002/anie.200501931
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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
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
Density functional study of oxo-hydroxy tautomerism of 5-fluorouracil.
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- International Journal of Quantum Chemistry, 1997, v. 62, n. 5, p. 489, doi. 10.1002/(SICI)1097-461X(1997)62:5<489::AID-QUA5>3.0.CO;2-S
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- Article
Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet-triplet energy separations, adiabatic ionization potentials, and electron affinities of XY<sub>2</sub> (X = Si, Ge, Sn; Y = F, Cl) systems.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 571, doi. 10.1002/(SICI)1097-461X(1997)61:3<571::AID-QUA26>3.0.CO;2-A
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- Article
Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method.
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- International Journal of Quantum Chemistry, 1995, v. 56, n. 6, p. 663, doi. 10.1002/qua.560560603
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- Article
Spectroscopic constants of SiH.
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- International Journal of Quantum Chemistry, 1995, v. 56, n. 6, p. 669, doi. 10.1002/qua.560560604
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- Article
Density functional theory: An effective theoretical tool for the study of σ radicals.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 963, doi. 10.1002/qua.560520422
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- Article
Density functional treatment of water-carbon dioxide van der waals complex.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1011, doi. 10.1002/qua.560520426
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- Article
Transition states and energy barriers from density functional studies: Representative isomerization reactions.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 695, doi. 10.1002/qua.560520403
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- Article