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Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine.
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- Molecules, 2019, v. 24, n. 23, p. 4359, doi. 10.3390/molecules24234359
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- Article
Probing electrochemical reactions in organic cathode materials via in operando infrared spectroscopy.
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- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-03114-1
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- Article
Strong Hydrogen Bonds in Acetylenedicarboxylic Acid Dihydrate.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 11, p. 6164, doi. 10.3390/ijms23116164
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- Article
Why Monoamine Oxidase B Preferably Metabolizes N -Methylhistamine over Histamine: Evidence from the Multiscale Simulation of the Rate-Limiting Step.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 3, p. 1910, doi. 10.3390/ijms23031910
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- Article
Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 17, p. 6151, doi. 10.3390/ijms21176151
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- Article
Structure Determination and Analysis of the Ceramic Material La 0.987 Ti 1.627 Nb 3.307 O 13 by Synchrotron and Neutron Powder Diffraction and DFT Calculations.
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- Crystals (2073-4352), 2023, v. 13, n. 3, p. 439, doi. 10.3390/cryst13030439
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- Article
Structure Determination by Joint Effort of X-ray Powder Diffraction and Quantum Calculations: Crystal Structure and Short Hydrogen Bonding in Pentadecafluorooctanoic Acid Hydrate.
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- Croatica Chemica Acta, 2018, v. 91, n. 2, p. 209, doi. 10.5562/cca3348
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- Article
Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: How Geometric Parameters Influence the Hydrogen Bond Strength.
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- Croatica Chemica Acta, 2014, v. 87, n. 4, p. 397, doi. 10.5562/cca2512
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- Article
How fast monoamine oxidases decompose adrenaline? Kinetics of isoenzymes A and B evaluated by empirical valence bond simulation.
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- Proteins, 2017, v. 85, n. 12, p. 2170, doi. 10.1002/prot.25374
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Cover Image, Volume 85, Issue 12.
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- Proteins, 2017, v. 85, n. 12, p. C4, doi. 10.1002/prot.25418
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- Article
Isoenergetic Polymorphism: The Puzzle of Tolazamide as a Case Study.
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- Chemistry - A European Journal, 2015, v. 21, n. 43, p. 15395, doi. 10.1002/chem.201501541
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- Article
Erratum: Identification of hydrogen bond modes in polarized Raman spectra of single crystals of α-oxalic acid dihydrate.
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- Journal of Raman Spectroscopy, 2010, v. 41, n. 5, p. 598, doi. 10.1002/jrs.2673
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- Article
Spin-coupling in dimers of 2,3-dicyano-5,6- dichlorosemiquinone radical anions in the crystalline state.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2014, v. 70, n. 1, p. 181, doi. 10.1107/S2052520613027170
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- Article
Brunner syndrome caused by point mutation explained by multiscale simulation of enzyme reaction.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-26296-7
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- Article
The Very Short Hydrogen Bond in the Pyridine N-Oxide -- Trichloroacetic Acid Complex: An Inelastic Neutron Scattering and Computational Study.
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- Acta Chimica Slovenica, 2011, v. 58, n. 3, p. 521
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- Article
A Highly Accurate, Analytic Potential Energy Surface of the Hydrogendifluoride Anion in the Gas Phase.
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- Acta Chimica Slovenica, 2011, v. 58, n. 3, p. 501
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- Article
Titanium Site Preference Problem in the TS-1 Zeolite Catalyst: A Periodic Hartree-Fock Study.
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- Acta Chimica Slovenica, 2008, v. 55, n. 4, p. 951
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- Article
Identification of hydrogen bond modes in polarized Raman spectra of single crystals of α-oxalic acid dihydrate.
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- Journal of Raman Spectroscopy, 2009, v. 40, n. 11, p. 1605, doi. 10.1002/jrs.2308
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- Article