Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 101-120 of 213
Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states
An algorithm to locate transition states on a potential energy surface (PES) is proposed and described. The technique is based on the GAD method where the gradient of the PES is projected into a given direction and also ...
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 ...
Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods
We revisit the so-called gentlest ascent dynamics reaction path model for finding saddle points of any index in multidimensional potential energy surfaces. The variational nature of the method is analyzed in detail, and ...
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 = ...
X‐ray Detectors With Ultrahigh Sensitivity Employing High Performance Transistors Based on a Fully Organic Small Molecule Semiconductor/Polymer Blend Active Layer
The implementation of organic semiconductor (OSC) materials in X-ray detec tors provides exciting new opportunities for developing a new generation of biocompatible devices with high potential for the fabrication of sensitive ...
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 ...
States of Pt/CeO2 catalysts for CO oxidation below room temperature.
CO molecules can be efficiently oxidized over Pt/CeO2 catalysts, but the stability and reactivity of different states of Pt in the catalysts are still unclear. Here we combine experimental and computational methods to ...
How does thickness affect magnetic coupling in Ti-based MXenes
The magnetic nature of Ti2C, Ti3C2, and Ti4C3 MXenes is determined from periodic calculations within density functional theory and using the generalized gradient approximation based PBE functional, the PBE0 and HSE06 ...
MXgap: A MXene Learning Tool for Bandgap Prediction
The increasing demand for clean and renewable energy has intensified the exploration of advanced materials for efficient photocatalysis, particularly for water splitting applications. Among these materials, MXenes, a family ...
Stability of oxidized states of free-standing and ceria-supported PtOx particles
Nanostructured materials based on CeO2 and Pt play a fundamental role in catalyst design. However, their characterization is often challenging due to their structural complexity and the tendency of these materials to change ...
Analysis of the acting forces in a theory of catalysis and mechanochemistry
The theoretical description of a chemical process resulting from the application of mechanical or catalytical stress to a molecule is performed by the generation of an effective potential energy surface (PES). Changes for ...
Carbon-doped anatase titania nanoparticles: similarities and differences with respect to bulk and extended surface models
C-Doping of titania nanoparticles is analyzed by using all-electron density functional theory-based calculations considering the (TiO2)84 nanoparticle as a realistic representative of nanoparticles in the scalable regime. ...
Tracing the sources of the different magnetic behavior in the two phases of the bistable (BDTA)2[Co(mnt)2] compound
A complete computational study of the magnetic properties of the two known phases of the bistable (BDTA)2[Co(mnt)2] compound is presented. The origin of their different magnetic properties can be traced to a variation in ...
Conducting Anilate-Based Mixed-Valence Fe(II)Fe(III) Coordination Polymer: Small-polaron Hopping Model for Oxalate-Type Fe(II)Fe(III) 2D Networks
The mixed-valence FeIIFeIII 2D coordination polymer formulated as [TAG][FeIIFeIII(ClCNAn)3]·(solvate) 1 (TAG = tris(amino)-guanidinium, ClCNAn2− = chlorocyanoanilate dianionic ligand) crystallized in the polar trigonal ...
Autochthonous peruvian natural plants as potential SARS-CoV-2 Mpro main protease inhibitors
Over 750 million cases of COVID-19, caused by the Severe Acute Respiratory Syndrome Corona-Virus 2 (SARS-CoV-2), have been reported since the onset of the global outbreak. The need for effective treatments has spurred ...
Engineering Polar Oxynitrides: Hexagonal Perovskite BaWON2
Non-centrosymmetric polar compounds have important technological properties. Reported perovskite oxy- nitrides show centrosymmetric structures, and for some of them high permittivities have been observed and ascribed to ...
Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4 at ambient conditions
In this study, the effect of nitrogen substitution in wolframite-type ScTaO4 was investigated using density- functional theory calculations. First, structural and mechanical properties, as well as the dynamical stability ...
Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation
An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical ...
Competition of quantum effects in H2/D2 sieving in narrow single-wall carbon nanotubes
Nanoporous materials have the potential to be used as molecular sieves to separate chemical substances in a mixture via selective adsorption and kinetic sieving. The separation of isotopologues is also possible via the ...
