Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 21-40 of 213
Effect of the sulfur termination on the properties of Hf2CO2 MXene
First-principles calculations are performed to investigate the effect of surface termination of MXenes. In particular, we focus on the Hf2CO2 and Janus Hf2COS MXene. The present study confirms that the breaking of the ...
Crystallization Induced Enhanced Emission in Two New Zn(II) and Cd(II) Supramolecular Coordination Complexes with the 1-(3,4-Dimethylphenyl)-5-Methyl-1H-1,2,3-Triazole-4-Carboxylate Ligand
Two new d10 metal supramolecular metal-organic frameworks (SMOFs) with general formula [ML2(H2O)2]n (M = Zn, Cd) have been synthetized using the sodium salt of the anionic 1-(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazol ...
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 ...
Adsorption of flexible proteins in the 'wrong side' of the isoelectric point: Casein macropeptide as a model system
We analyze the conditions of the adsorption of a flexible peptide onto a charged substrate in the 'wrong side' of the isoelectric point (WSIP), i.e. when surface and peptide charges have the same sign. As a model system, ...
'Aggregation-Induced Emission'' of Transition Metal Compounds: Design, Mechanistic Insights, and Applications
In the last decades, compounds with 'Aggregation-Induced Emission' (AIE), which are weakly or non- emissive at all in solution but exhibit a strong luminescence in aggregated states, have emerged as an extraordinary ...
Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
The sticking of oxygen atoms with collision energies in the range 0.1-1 eV on a clean (100) b-cristobalite surface with surface temperatures between 300-1100 K has been investigated using classical trajectories for normal ...
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 ...
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 ...
Quantifying interactions on interfaces between metal partic¬les and oxide supports in catalytic nanomaterials
Metal-support interactions can dramatically affect the properties of nanocomposite materials. Nevertheless, comprehensive studies of the interfaces between metal nanoparticles and oxide supports remain scarce due to ...
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 ...
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 ...
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 ...
CO2 hydrogenation in Ru single atom catalyst encapsulated in silicalite: a DFT and microkinetic modelling study
The critical levels of CO2 emissions reached in the past decade have encouraged researchers into finding techniques to reduce the amount of anthropogenic CO2 expelled to the atmosphere. One possibility is to capture the ...
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 ...
Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley-Rideal Reactions
A detailed multiscale study of the mechanism of CO2 hydrogenation on a well-defined Ni/CeO2 model catalyst is reported that couples periodic density functional theory (DFT) calculations with kinetic Monte Carlo (kMC) ...
Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes
The accuracy of post-B3LYP functionals is analyzed using an open-shell database of Cu(II) dinuclear complexes with well-defined experimental values of the magnetic coupling constants. This database provides a sound open-shell ...
Unveiling the synergy between surface terminations and Boron configuration in Boron-based Ti3C2 MXenes electrocatalysts for Nitrogen reduction reaction
The performance of B-containing Ti3C2 MXenes as catalysts for the nitrogen reduction reaction (NRR) is scrutinized using density functional theory methods on realistic models and accounting for working conditions. The ...
Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
Understanding the relationship between structural properties and the character of the charged carriers in photoactive TiO2 nanoparticles is fundamental to improving their photocatalytic activity. Transient absorption ...
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 ...
