Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 121-140 of 213
Cluster Beam Study of (MgSiO3)+-Based Monomeric Silicate Species and Their Interaction with Oxygen: Implications for Interstellar Astrochemistry
Silicates are ubiquitously found as small dust grains throughout the universe. These particles are frequently subject to high-energy processes and subsequent condensation in the interstellar medium (ISM), where they are ...
Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism
Molecule-based magnetism is a solid-state property that results from the microscopic interaction between magnetic centres or radicals. The observed magnetic response is due to unpaired electrons whose coupling leads to a ...
Magnetic and electronic properties of KMn1-xMxBi (M = Cu, Mg, Zn) solid solutions
Materials displaying antiferromagnetic exchange interactions are promising for spintronic applications. The ability to control exchange interactions and electronic properties of antiferromagnetic materials is key in this ...
Identification of Potential Small Molecule Binding Pockets in p38 alpha MAP Kinase
Given the essential role played by protein kinases in regulating cellular pathways, their dysregulation can result in the onset and/or progression of various human diseases. Structural analysis of diverse protein kinases ...
Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case
We use a total energy difference approach to explore the ability of various density functional theory based methods in accounting for the differential effect of static electron correlation on the C(1s) and O(1s) core level ...
The template effect of a SiF62- guest drives the formation of a heteroleptic Fe(II) coordination helicate
The anion SiF62− exerts a strong template effect, driving the exclusive assembly of two different bispyridylpyrazolyl ligands into a triple stranded Fe(II) dinuclear heteroleptic helicate, engendering a new class within ...
Field-Induced Slow Relaxation of the Magnetization in Two Families of [MIILnIII] Complexes
A family of discrete dinuclear complexes [MIILnIII] (M = Cu, Ni and Ln = Ce, Gd, Tb, Dy, Er, Yb) has been synthesized from the use of the compartmental Schiff base ligand H4L (3,3′-((1E,1′E)-(ethane-1,2-diylbis- (azan ...
Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
For most inorganic solids, very few dense polymorphs and no low-density polymorphs are observed. Taking a wide range of tetrahedrally-coordinated binary solids (e.g., ZnO, GaN) as a prototypical system, we show that the ...
Nanofilm versus Bulk Polymorphism in Wurtzite Materials
We generate a wide range of hexagonal sheet-based ZnO polymorphs inspired by enumeration of their characteristic underlying nets. Evaluating the bulk and nanofilm stabilities of these structures with ab initio calculations ...
CO oxidation activity of Pt/CeO2 catalysts below 0ºC: Platinum loading effects
Reducing the operating temperature of oxidation catalysts is important for designing energy efficient processes, extending catalyst lifetime, and abating pollutants, especially in cold climates. Herein, high CO oxidation ...
κ-(BEDT-TTF)2Cu2(CN)3 spin liquid : beyond the average structure
We present here the first accurate determination of the exact structure of κ-(BEDT-TTF)2Cu2(CN)3. Not only did we show that the room temperature structure used over the last twenty years was incorrect, but we were also ...
One-pot organocatalyzed synthesis of tricyclic indolizines
Indolizines and their saturated derivatives are important structural motifs present in several biologically active compounds of both natural and synthetic origin. We describe herein a one-pot approach for the synthesis of ...
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 ...
Glycine Residue Twists HOMO¿HOMO Interactions in a Molecular Conductor
We report on radical cation salts of EDT-TTF cores bearing a glycine residue with hydrogenosulfate, [HSO4−], or the amphoteric para- carboxybenzenesulfonate, [HO2C-C6H4-SO3−]. In (EDT-TTF-CO-NHCH2-CO2H)2+[HSO4−], orthogonal ...
Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors
Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied to a large number of compounds and ends with more expensive computations restricted to a ...
Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and Theory
The synthesis and properties of stoichiometric, reduced, and Co-doped In2O3 are described in the light of several experimental techniques, including X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), ultraviolet ...
Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
This article reviews the state of the art of the studies on charge regulation (CR) effects in flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of ionization and conformational degrees ...
Mechanochemistry of degree two.
We simplify some proposed formulas for hydrostatic pressure on a molecule byG. Subramanian, N. Mathew and J. Leiding, J.Chem.Phys. 143, 134109 (2015). Weapply the formulas to an artificial triatom ABC whose potential energy ...
Atomic and molecular data for spacecraft re-entry plasmas
The modeling of atmospheric gas, interacting with the space vehicles in re-entry conditions in planetary exploration missions, requires a large set of scattering data for all those elementary processes occurring in the ...
Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium.
This article describes the enhanced sensitivity to a viscous medium by a molecular rotor based fluorophore (RBF), TPSI I. The TPSI I molecule is designed in such a way that it consists of a rotor and a fluorophore with a ...
