Institut de Química Teòrica i Computacional (IQTCUB): Envíos recientes
Mostrando ítems 81-100 de 213
Electric fields as actuators in unimolecular contacts
Single-molecule detection is essential for investigating individual molecules and (electro)chemical processes at the molecular level. Often, interrogation of individual molecules is achieved by fixating them in nanogaps ...
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 ...
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 ...
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 ...
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 ...
'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 ...
Marvellous molecular shapes
A survey of a variety of interesting molecular shapes characterized mostly in the last two decades is presented. The selection of molecules shown is made based on their attractive three-dimensional structures (so often ...
The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
It is shown that the path described by the gentlest ascent dynamics to nd transition states [W. E and X. Zhou, Nonlinearity 24, 1831 (2011)] is an example of a quickest nautical path for a given stationary wind or current, ...
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, ...
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 ...
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 ...
Unveiling the Effect of Low pH on the SARS-CoV-2 Main Protease by Molecular Dynamics Simulations
(1) Background: Main Protease (Mpro) is an attractive therapeutic target that acts in the replication and transcription of the SARS-CoV-2 coronavirus. Mpro is rich in residues exposed to protonation/deprotonation changes ...
Mixed-valence gold bis (diselenolene) complex turning metallic under pressure.
While oxidation of d8 anionic gold bis(dithiolene) complexes most often affords the corresponding neutral radical single-component conductor, an original gold bis(diselenolene) complex isolated as a Ph4P+ salt affords upon ...
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 ...
Exploring nickel-catalyzed organochalcogen synthesis via cross-coupling of benzonitrile and alkyl chalcogenols with computational tools
The preparation of organochalcogens has increased in recent times due to their promising biological activity properties. This work studies the reaction mechanism of a nickel(0)-catalyzed cross-coupling between benzonitrile ...
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 ...
Rich Polymorphism of Layered NbS3
Layered group V transition-metal trichalcogenides are paradigmatic low-dimensional materials providing an ever increasing series of unusual properties. They are all based on the same basic building units, one-dimensional ...
Newton Trajectories for the tilted Frenkel‐Kontorova model
Newton trajectories are used for the Frenkel-Kontorova model of a finite chain with free-end bound- ary conditions. We optimise stationary structures, as well as barrier breakdown points for a critical tilting force were ...
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 ...
Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations
Xylanolytic enzymes from glycoside hydrolase family 43 (GH43) are involved in the breakdown of hemicellulose, the second most abundant carbohydrate in plants. Here, we kinetically and mechanistically describe the ...
