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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
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>.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 518, doi. 10.1002/jcc.540090510
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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
On the Mechanism of the Lysosomal Enzyme Iduronate‐2‐sulfatase. A Multiscale Approach.
- Published in:
- ChemCatChem, 2024, v. 16, n. 16, p. 1, doi. 10.1002/cctc.202400313
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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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.
- Published in:
- ChemCatChem, 2016, v. 8, n. 6, p. 1167, doi. 10.1002/cctc.201501272
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- Publication type:
- Article
BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on <sup>1</sup>O<sub>2</sub> photosensitization.
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- Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3727-3
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- Article
A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3154-2
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- Publication type:
- Article
Can fused thiophene–pyrrole-containing rings act as possible new electrochromic dyes? A computational prediction.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1994-6
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- Publication type:
- Article
TDDFT investigation on methylviologen, 3,7-diazabenzophosphole, and helical helquat electrochromic systems.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1845-5
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- Publication type:
- Article
22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1794-4
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- Article
Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1744-1
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- Article
Preface to the special collection in honour of Vincenzo Barone.
- Published in:
- 2012
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- Publication type:
- Editorial
Theoretical and experimental investigation on the near-infrared and UV-vis spectral regions of a newly synthesized triarylamine electrochromic system.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1225-8
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- Article
The nature of the C-As bonds in arsaalkynes: an atoms in molecules and electron localization function study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1141-y
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- Publication type:
- Article
Hydration of gas-phase ytterbium ion complexes studied by experiment and theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 575, doi. 10.1007/s00214-011-0900-5
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- Article
The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 765, doi. 10.1007/s00214-006-0199-9
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- Publication type:
- Article
Structural and Electronic Characterization of Antioxidants from Marine Organisms.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 361, doi. 10.1007/s00214-006-0077-5
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- Article
About the Mulliken electronegativity in DFT.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 38, doi. 10.1007/s00214-005-0641-4
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- Article
Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 210, doi. 10.1007/s00214-003-0544-1
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- Publication type:
- 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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- Publication type:
- 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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- 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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- Publication type:
- Article
Nonempirical analysis of unusual chemical bonds. II. AlH.
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- International Journal of Quantum Chemistry, 1981, v. 19, n. 6, p. 1197, doi. 10.1002/qua.560190632
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- Publication type:
- 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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- Publication type:
- 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.
- Published in:
- ChemBioChem, 2023, v. 24, n. 20, p. 1, doi. 10.1002/cbic.202300412
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- Publication type:
- Article
Sulphur- and Selenium-for-Oxygen Replacement as a Strategy to Obtain Dual Type I/Type II Photosensitizers for Photodynamic Therapy.
- Published in:
- Molecules, 2023, v. 28, n. 7, p. 3153, doi. 10.3390/molecules28073153
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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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- Publication type:
- 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.
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 5, p. 1091, doi. 10.1002/chem.201904306
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- Publication type:
- 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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- Publication type:
- Article
Insights from Computations on the Mechanism of Reduction by Ascorbic Acid of Pt<sup>IV</sup> Prodrugs with Asplatin and Its Chlorido and Bromido Analogues as Model Systems.
- Published in:
- Chemistry - A European Journal, 2018, v. 24, n. 38, p. 9572, doi. 10.1002/chem.201800488
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- Publication type:
- Article
Chemical Insights into the Antioxidant Mechanisms of Alkylseleno and Alkyltelluro Phenols: Periodic Relatives Behaving Differently.
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- Chemistry - A European Journal, 2018, v. 24, n. 34, p. 8686, doi. 10.1002/chem.201800913
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- Publication type:
- Article
Theoretical Insights into the Switching Off/On of <sup>1</sup>O<sub>2</sub> Photosensitization in Chemicontrolled Photodynamic Therapy.
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- Chemistry - A European Journal, 2018, v. 24, n. 14, p. 3512, doi. 10.1002/chem.201704768
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- Publication type:
- Article
Trimethylphosphate and Dimethylphosphate Hydrolysis by Binuclear Cd<sup>II</sup>, Mn<sup>II</sup>, and Zn<sup>II</sup>-Fe<sup>II</sup> Promiscuous Organophosphate-Degrading Enzyme: Reaction Mechanisms.
- Published in:
- Chemistry - A European Journal, 2017, v. 23, n. 55, p. 13742, doi. 10.1002/chem.201702379
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- Publication type:
- Article
How Can Methanol Dehydrogenase from Methylacidiphilum fumariolicum Work with the Alien Ce<sup>III</sup> Ion in the Active Center? A Theoretical Study.
- Published in:
- Chemistry - A European Journal, 2017, v. 23, n. 36, p. 8652, doi. 10.1002/chem.201700381
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- Publication type:
- Article
Corrigendum: Synergistic Effects of Metals in a Promising Ru<sup>II</sup>−Pt<sup>II</sup> Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties.
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 47, p. 16710, doi. 10.1002/chem.201604661
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- Publication type:
- Article
Electro-optical Properties of Neutral and Radical Ion Thienosquaraines.
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 29, p. 10179, doi. 10.1002/chem.201601281
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- Publication type:
- Article
Inside Cover: Synergistic Effects of Metals in a Promising Ru<sup>II</sup>−Pt<sup>II</sup> Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties (Chem. Eur. J. 27/2016).
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 27, p. 9034, doi. 10.1002/chem.201602147
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- Publication type:
- Article
Synergistic Effects of Metals in a Promising Ru<sup>II</sup>−Pt<sup>II</sup> Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties.
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 27, p. 9162, doi. 10.1002/chem.201601089
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- Publication type:
- Article
Computational Investigation on the Mechanism of Amide Bond Formation by using Phosphine-Based Redox Catalysis.
- Published in:
- ChemCatChem, 2015, v. 7, n. 15, p. 2309, doi. 10.1002/cctc.201500209
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- Publication type:
- Article
Density functional study of oxo-hydroxy tautomerism of 5-fluorouracil.
- Published in:
- 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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- Publication type:
- 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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- Publication type:
- Article
Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method.
- Published in:
- International Journal of Quantum Chemistry, 1995, v. 56, n. 6, p. 663, doi. 10.1002/qua.560560603
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- Publication type:
- Article
Spectroscopic constants of SiH.
- Published in:
- International Journal of Quantum Chemistry, 1995, v. 56, n. 6, p. 669, doi. 10.1002/qua.560560604
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- Publication type:
- Article
Density functional theory: An effective theoretical tool for the study of σ radicals.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 963, doi. 10.1002/qua.560520422
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- Publication type:
- Article