Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 161-180 of 213
Tuning Single-Molecule Conductance in Metalloporphyrin-based Wires via Supramolecular Interactions
Supramolecular wires are created in a confined nanoscale junction by using metalloporphyrin coordination chemistry in a similar fashion to that found in bacteria nanowires. Slight chemical changes in the axial ligands and ...
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 ...
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 ...
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. ...
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 ...
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 ...
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 ...
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 ...
Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions
This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium ...
Prediction of Partition Coefficients in SDS Micelles by DFT Calculations
A computational methodology using Density-Functional Theory (DFT) calculations was developed to determine the partition coefficient of a compound in a solution of Sodium Dodecyl Sulfate (SDS) micelles. Different sets of ...
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 ...
Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles
Ab initio atomistic thermodynamics (AIAT) has become an indispensable tool to estimate Gibbs free energy changes for solid surfaces interacting with gaseous species relative to pressure (p) and temperature (T). For such ...
Towards the tailored design of benzotriazinyl-based organic radicals displaying a spin transition
The mechanism of the phase transition of 1-phenyl-3-trifluoromethyl- 1,4-dihydrobenzo[e][1,2,4]triazin-4-yl (1), the first reported triazinyl radical to present such a feature, is unveiled. In so doing, we identify the key ...
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 ...
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 ...
Insights into the magnetism and phase transitions of organic radical-based materials
Organic radicals have been consistently regarded as promising building blocks for the next generation of applied materials. Multiple radical families have been developed and characterized in the last decades, fostered by ...
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) ...
Nanostructuring determines poisoning: Tailoring CO adsorption on PtCu bimetallic nanoparticles.
Here we show, combining CO stripping voltammograms on different PtCu nanoparticle (NP) low-temperature fuel cell electrocatalysts and density functional calculations, that surface chemical ordering and the presence of ...
