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Comparison between Trion and Exciton Electronic Properties in CdSe and PbS Nanoplatelets
American Chemical Society (2021-07-07)The optoelectronic properties of metal chalcogenide colloidal nanoplatelets are often interpreted in terms of excitonic states. However, recent spectroscopic experiments evidence the presence of trion states, enabled ... -
Comparison between triple quadrupole, time of flight and hybrid quadrupole time of flight analysers coupled to liquid chromatography for the detection of anabolic steroids in doping control analysis
Elsevier (2011-01-17)Triple quadrupole (QqQ), time of flight (TOF) and quadrupole-time of flight (QTOF) analysers have been compared for the detection of anabolic steroids in human urine. Ten anabolic steroids were selected as model compounds ... -
Complexes of M3S44+ (M = Mo, W) with chiral alpha-hydroxy and aminoacids: Synthesis, structure and solution studies
Elsevier (2013-01)New complexes of triangular clusters M3S4 4+ (M = Mo, W) with incomplete cuboidal metal–chalcogenide framework bearing chiral a-hydroxy and amino acids have been prepared. L-lactic acid (H2lac), L-mandelic acid (H2man), ... -
Compounds with the Electron-Rich [W6Cl18]2− Cluster Anion
American Chemical Society (2009)Cluster compounds of the general formula A2[W6Cl18] containing singly charged A cations (A = K, Rb, Ag, Tl, NH4, N(C2H5)4, N(n-C3N7)4, N(n-C4H9)4) and [W6Cl18]2− anions have been synthesized. Compounds were obtained by ... -
Comprehensive experimental and theoretical studies on the synthesis and characterization of electrodeposited nanostructured Cu2O thin films
Elsevier (2023-11-01)In this study, we present a comprehensive analysis of the morphology, microstructure, and optical properties of electrodeposited Cu2O thin films on SnO2:F (FTO) substrates. The films were synthesized using the galvanostatic ... -
Compression of scheelite-type SrMoO4 under quasi-hydrostatic conditions: Redefining the high-pressure structural sequence
American Institute of Physics (2013)The high-pressure behavior of tetragonal SrMoO4 was analyzed by Raman and optical-absorption measurements. Pressures up to 46.1 GPa were generated using diamond-anvil cells and Ne or N2 as quasi-hydrostatic pressure-transmitting ... -
Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives
American Chemical Society (2012)The substitution of serine and threonine residues in nucleocytoplasmic proteins with 2-acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues is an essential post-translational modification found in many multicellular ... -
Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25
American Chemical Society (2018-11)In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca10V6O25 crystals. The microwave-assisted hydrothermal (MAH) ... -
Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases
The Royal Society of Chemistry (2022-03-15)While there has been emerging interest in designing new enzymes to solve practical challenges, computer-based options to redesign catalytically active proteins are rather limited. Here, a rational QM/MM molecular dynamics ... -
Computational design of biological catalysts
Royal Society of Chemistry (2008)The purpose of this tutorial review is to illustrate the way to design new and powerful catalysts. The first possibility to get a biological catalyst for a given chemical process is to use existing enzymes that catalyze ... -
Computational Modeling for the Ag Nanoparticle Coalescence Process: A Case of Surface Plasmon Resonance
American Chemical Society (2017-03)Motivated by recent transmission electron microscopy (TEM) experiments on α-Ag2WO4, the coalescence process of Ag nanoparticles (NPs) is investigated using molecular dynamics (MD) simulations. These Ag NPs are formed by ... -
Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformatión for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases
Royal Society of Chemistry (2009)Molecular dynamics simulations have been performed for non-covalent complexes of phenyl b-xylobioside with the retaining endo-b-1,4-xylanase from B. circulans (BCX) and its Tyr69Phe mutant using a hybrid QM/MM methodology. ... -
Computational procedure to an accurate DFT simulation to solid state systems
Elsevier (2019-12)The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform ... -
Computational strategies for the design of new enzymatic functions
Elsevier (2015-09-15)In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels–Alder and Retro-Aldolase, ... -
Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point to Redesing New Diels-Alderases
American Chemical Society (2016-03)The design of new biocatalysts is a target that is receiving increasing attention. One of the most popular reactions in this regard is the Diels-Alder cycloaddition due to its applications in organic synthesis and the ... -
Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides
American Chemical Society (2021-07-26)Environmentally friendly processes are nowadays a trending topic to get highly desired chemical compounds and, in this sense, the use of enzyme-catalyzed routes is becoming a promising alternative to traditional synthetic ... -
Computational Study of the Catalytic Mechanism of the Cruzain Cysteine Protease
American Chemical Society (2017)Cysteine proteases of the papain family are involved in many diseases, making them attractive targets for developing drugs. In this paper, different catalytic mechanisms of cruzain cysteine protease have been studied on ... -
Computational study of the mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis
Royal Society of Chemistry (2024)The effective management of plastic waste has become a global imperative, given our reliance on a linear model in which plastics are manufactured, used once, and then discarded. This has led to the pervasive accumulation ... -
Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi
Royal Society of Chemistry (2013)Chagas' disease is considered to be a health problem affecting millions of people in Latin America. This disease is caused by the parasite Trypanosoma cruzi. Recently dihydroorotate dehydrogenase class 1A from Trypanosoma ... -
Computational Study of the Michaelis Complex Formation and the Effect on the Reaction Mechanism of Cruzain Cysteine Protease
American Chemical Society (2018)Cruzain, a cysteine protease of the papain family, is essential in the development of the protozoan Trypanosoma cruzi, the etiologic agent of Chagas disease, making it an attractive target for developing new drugs. The ...