Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 61-80 of 213
Autochthonous peruvian natural plants as potential SARS-CoV-2 Mpro main protease inhibitors
Over 750 million cases of COVID-19, caused by the Severe Acute Respiratory Syndrome Corona-Virus 2 (SARS-CoV-2), have been reported since the onset of the global outbreak. The need for effective treatments has spurred ...
Co/Fe(alpha-Alkyl-tpdt)(2) (x-): Alkyl-Substituted Cobalt and Iron Bis-dithiolenethiophenic Complexes
Tetraphenylphosphonium salts of Co and Fe complexes with alkyl substituted, tert-butyl (tb) and isopropyl (dp), 2,3-thiophenedithiolate (α-tpdt) ligands, namely TPP[Co(α-tb-tpdt)2] (3), TPP2[Fe(α-tb-tpdt)2]2 (4a-b), ...
The Periodic Table - A universal icon: Its birth 150 years ago, and its popularization through literature, art and music
This Essay projects the spark of genius of Mendeleev, whose efforts led to the effective formulation of the periodic table, which has placed the entire world of chemical matter on a palm. The periodic table gave rise to a ...
Binding of cholesterol to the N-terminal domain of the NPC1L1 transporter: Analysis of the epimerization-related binding selectivity and loop mutations
Cholesterol is a fat-like substance with a pivotal physiological relevance in humans, and its homeostasis is tightly regulated by various cellular processes, including the import in the small intestine and the reabsorption ...
Exploiting Reaction-Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF
Coordinationpolymers(CPs),includingmetal-organicframeworks(MOFs),are crystallinematerialswithpromisingapplicationsin electronics,magnetism,catalysis,andgas storage/separation.However,the mechanismsandpath-waysunderlyingt ...
Engineering Polar Oxynitrides: Hexagonal Perovskite BaWON2
Non-centrosymmetric polar compounds have important technological properties. Reported perovskite oxy- nitrides show centrosymmetric structures, and for some of them high permittivities have been observed and ascribed to ...
Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4 at ambient conditions
In this study, the effect of nitrogen substitution in wolframite-type ScTaO4 was investigated using density- functional theory calculations. First, structural and mechanical properties, as well as the dynamical stability ...
Structural properties, Judd-Ofelt calculations, and near infrared to visible photon up-conversion in Er3+/Yb3+ doped BaTiO3 phosphors under excitation at 1500 nm
The structural and up-conversion properties of BaTiO3 phosphors doped with Er3+/Yb3+ have been studied. All phases were synthesized using the sol-gel process and characterized by X-ray powder diffraction (PXRD), Raman ...
Competition of quantum effects in H2/D2 sieving in narrow single-wall carbon nanotubes
Nanoporous materials have the potential to be used as molecular sieves to separate chemical substances in a mixture via selective adsorption and kinetic sieving. The separation of isotopologues is also possible via the ...
Conducting Anilate-Based Mixed-Valence Fe(II)Fe(III) Coordination Polymer: Small-polaron Hopping Model for Oxalate-Type Fe(II)Fe(III) 2D Networks
The mixed-valence FeIIFeIII 2D coordination polymer formulated as [TAG][FeIIFeIII(ClCNAn)3]·(solvate) 1 (TAG = tris(amino)-guanidinium, ClCNAn2− = chlorocyanoanilate dianionic ligand) crystallized in the polar trigonal ...
Fermi surface properties of the bifunctional organic metal κ-(BETS)2Mn[N(CN)2]3 near the metal-insulator transition
We present detailed studies of the high-field magnetoresistance of the layered organic metal κ-(BETS)2Mn- [N(CN)2]3 under a pressure slightly above the insulator-metal transition. The experimental data are analyzed in terms ...
Kinetico-mechanistic insights into the photodynamic process of AuI complexes with the CNC6H4NNC6H5 (iso-Ph) azobenzene ligand
A family of neutral isocyanide monoazo AuI complexes [AuCl(iso-Ph)], [Au(C6F5)(iso-Ph)] and [Au(C[triple bond, length as m-dash]Cpy)(iso-Ph)] (iso-Ph being CN–C6H4–N[double bond, length as m-dash]N–Ph) and a closely related ...
YAT2150: Overcoming limitations of traditional amyloid dyes in aggregation studies
Amyloid fibrils, which are aggregates of misfolded proteins characterized by β-sheet-rich structures, are implicated in several neurodegenerative and systemic pathologies, including Alzheimer’s and Parkinson’s diseases and ...
Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology
Motivated by the interest in AgBiS2 material for solar light harvesting applications, a detailed bulk first-principles quantum mechanical study of its surface properties is presented. Density functional theory based ...
Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts
A density functional theory-based study was performed to investigate the stability of single-atom catalysts (SACs) over a series of O-terminated MXenes with the stoichiometry of M2CO2. Accordingly, we selected the first-row ...
Fragment Dissolved molecular dynamics: A systematic and efficient method to locate binding sites.
Fragment-based drug discovery (FBDD) has been popular in the last decade, but some drawbacks, such as protein denaturation or ligand aggregation, have not yet clearly overcome in the framework of biomolecular simulations. ...
In flow-based technologies: A new paradigm for the synthesis and processing of covalent-organic frameworks
Nearly twenty years since the discovery of covalent-organic frameworks (COFs), most of the research on these materials has been focused on the rational design of new structures. Recently, the quest for discovering the ...
Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations
In general, peptides do not exhibit a well-defined conformational profile in solution. However, despite the experimental blurred picture associated with their structure, compelling spectroscopic evidence shows that peptides ...
Building a molecular PrussianBlueAnalogue FeII/CoIII cube around a Cs+ ion; a preferred, tight, robust, water soluble, and kinetically inert encapsulator
The preparation of a caesium inclusion complex of the molecular cube [{CoIII(Me3-tacn)}4{FeII(CN)6}4]}]4–, a mixed valent molecular Prussian Blue Analogue bearing bridging cyanido ligands, has been achieved by following a ...
Reaction Mechanism of Glycoside Hydrolase Family 116 Utilizes Perpendicular Protonation
Retaining glycoside hydrolases use acid/base catalysis with an enzymatic acid/base protonating the glycosidic bond oxygen to facilitate leaving-group departure alongside attack by a catalytic nucleophile to form a covalent ...
