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Joint Theoretical and Experimental Study on the La Doping Process in In2O3: Phase Transition and Electrocatalytic Activity
(American Chemical Society, 2019-08)
In2O3 and La3+-doped In2O3 nanostructures were synthesized through a facile and fast chemical route based on the microwave-assisted hydrothermal method combined with rapid thermal treatment in a microwave oven. The presence ...
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling
(American Chemical Society, 2018-02)
The origin of enzyme catalysis remains a question of debate despite much intense study. We
report a QM/MM theoretical study of the SN2 methyl transfer reaction catalyzed by a glycine
N-methyltransferase (GNMT) and three ...
Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4
(Elsevier, 2017-11)
Precisely controlling the different aspects of the morphology and magnetic properties of metal oxides are fundamental to materials design. A theoretical approach, based on the Wulff construction and magnetization density ...
Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State
(Wiley, 2018-03-12)
The origin of substrate preference in promiscuous enzymes was investigated by enzyme isotope labelling of the alcohol dehydrogenase from Geobacillus stearothermophilus (BsADH). At physiological temperature, protein dynamic ...
Tuning the Morphological, Optical, and Antimicrobial Properties of α-Ag2WO4 Microcrystals Using Different Solvents
(2017)
New, effective antimicrobial agents are constantly being evaluated for addressing the increased prevalence of bacterial and fungal infections and emerging drug resistance. In this study, α- Ag2WO4 microcrystals were prepared ...
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects
(Royal Society of Chemistry, 2020)
Anharmonic effects upon vibrational frequencies and isotopic partition function ratios are modelled
computationally by means of quantum mechanics/molecular mechanics (QM/MM) methods for two systems.
First, the methyl ...
Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation
(American Chemical Society, 2019-07-09)
In this article, the synthesis by means of the spray pyrolysis method, of the CaMoO4 and rare-earth cation (RE3+)-doped CaMoO4:xRE3+ (RE3+ = Eu3+, Tb3+, and Tm3+; and x = 1, 2, and 4% mol) compounds, is presented. The ...
Unconventional Magnetization Generated from Electron Beam and Femtosecond Irradiation on α-Ag2WO4: A Quantum Chemical Investigation
(American Chemical Society, 2020-04-21)
Novel magnetic metals and metal oxides that use both the spin and charge of an electron offer exciting technological applications. Their discovery could boost research on functional nanoscale materials. Here, for the first ...
Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase
(Royal Society of Chemistry, 2018)
The origin of the catalytic power of enzymes has been a question of debate for a long time. In this regard, the possible contribution of protein dynamics in enzymatic catalysis has become one of the most controversial ...
Recent advances on ionic liquid uses in separation techniques
(Elsevier, 2017-09)
The molten organic salts with melting point below 100 °C, commonly called ionic liquids (ILs) have found numerous uses in separation sciences due to their exceptional properties as non molecular solvents, namely, a negligible ...