Institut de Química Teòrica i Computacional (IQTCUB): Enviaments recents
Ara mostrant els elements 81-100 de 213
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 ...
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 ...
Electronic structure of the α-(BEDT-TTF)2I3 surface by photoelectron spectroscopy
We report anomalies observed in photoelectron spectroscopy measurements performed on α-(BEDT-TTF)2I3 crystals. In particular, above its metal-insulator transition temperature (T ' 135 K), we observe the lack of a sharp ...
Multigram scale synthesis of polycyclic lactones and evaluation of antitumor and other biological properties
An efficient four-step synthesis of tetracyclic lactones from 1,4-benzodioxine-2-carboxylic acid was developed. Ellipticine derivatives exhibit antitumor activity however only a few derivatives without carbazole subunit ...
A Multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors
AIM: Rescoring of docking-binding poses can significantly improve molecular docking results. Our aim was to evaluate postprocessing docking protocols in order to determine the most suitable methodology for the study of the ...
Combinatorial k-means clustering as a machine learning tool applied to diabetes mellitus type 2
A new original procedure based on k-means clustering is designed to find the most appropriate clinical variables able to efficiently separate into groups similar patients diagnosed with diabetes mellitus type 2 (DMT2) and ...
Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
The correct description of crude oil/water interfaces is a very complex and an important task, particularly to the oil industry, whosemain difficulty relies on understanding how the interfacial properties (i.e., interfacial ...
Fine-tuning of the spin-crossover properties of Fe(III) complexes via ligand design
Exploring the chemical space of a given ligand aiming to modulate its ligand field strength is a versatile strategy for the fine-tuning of physical properties such as the transition temperature (T1/2) of spin- crossover ...
Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles
Metal nanoparticles (NPs) are ubiquitous in many fields, from nanotechnology to heterogeneous catalysis, with properties differing from those of single-crystal surfaces and bulks. A key aspect is the size-dependent evolution ...
Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review
MXenes, two-dimensional (2D) transition-metal carbides and nitrides with diverse compositions and structures, have attracted notable attention due to their potential as promising alternatives to the conventional Pt-group ...
Energy transfer, structural and luminescent properties of the color tunable Phosphor Y2WO6:Sm3+
Inorganic phosphors based on monoclinic Y2WO6 doped with Sm3þ ions were prepared via conventional solid-state reactions at high temperature. A total of six samples were obtained with different Sm3þ concentrations (0e9%). ...
Weak localization competes with the quantum oscillations in a natural electronic superlattice: the case of Na1.5(PO2)4(WO3)20
We report an investigation of the combined structural and electronic properties of the bronze Na1.5 (PO2 )4 (WO3 )20 . Its low-dimensional structure and possible large reconstruction of the Fermi surface due to charge ...
Twistable Dipolar Aryl Rings as Electric Field Actuated Conformational Molecular Switches
The ability to control the chemical conformation of a system via external stimuli is a promising route for developing molecular switches. For eventual deployment as viable sub-nanoscale components that are compatible with ...
Assessment of the Sampling Performance of Multiple-Copy Dynamics versus a Unique Trajectory
The goal of the present study was to ascertain the differential performance of a long molecular dynamics trajectory versus several shorter ones starting from different points in the phase space and covering the same sampling ...
Limitations of free energy diagrams to predict the catalytic activity: the reverse water gas shift reaction catalyzed by Ni/TiC
The temporal evolution at the catalyst surface is a result of an intricate interplay between all involved microscopic events such as adsorption, desorption, diffusion, and bond breaking/formation steps, and the interaction ...
The Role of Undercoordinated Sites on Zinc Electrodes for CO2 Reduction to CO
The electrochemical CO2 reduction reaction (CO2RR) using renewable energies is a promising route toward global carbon neutrality. Recently, the use of copper catalysts and CO feedstocks, instead of CO2, has been shown to ...
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
This theoretical work presents the electronic and magnetic properties of Cr doped SrFe12O19 using first-principles calculations based on density functional theory. An improvement in the magnetic properties of SrFe12O19 is ...
Playing catch and release with single molecules: mechanistic insights into plasmon-controlled nanogaps
Single-molecule (SM) detection is essential for investigating processes at the molecular level. Nanogap-based detection approaches have proven to be highly accurate SM capture and detection platforms in the last decade. ...
Dimer-covering resonating-valence-bond treatment of single-walled zigzag carbon nanotubes
Single-walled zigzag carbon nanotubes with h hexagons around the carbon nanotube, h ranging from 3 to 19, have been investigated from a resonating-valence-bond point of view. The energies calculated for the undoped h = ...
Evaluation of novel platinum(II) based AIE compound-encapsulated mesoporous silica nanoparticles for cancer theranostic application
Advanced biomedical research has established that cancer is a multifactorial disorder which is highly heterogeneous in nature and responds differently to different treatment modalities, due to which constant monitoring of ...
