Institut de Química Teòrica i Computacional (IQTCUB): Recent submissions
Now showing items 141-160 of 213
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 ...
Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents
A 1 : 1 metallic charge-transfer salt is obtained by cosublimation of (Z,E)-(SMe)2Me2TTF and TCNQ. X-ray diffraction studies confirm the formation of segregated stacks comprising donor and acceptor molecules in ...
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 ...
On-surface magnetocaloric effect for a Van der Waals Gd(III) 2D MOF grown on Si
Gd complexes have been studied as magnetic coolants due to their large magneto-caloric effect. In this work we present a Gd 2D metal–organic framework (MOF) of formula [Gd(MeCOO)(PhCOO)2] (1). We characterize the magnetic ...
A Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation.
In this work, we explore the series of diradical(oid)s based on 2,2′-(5,11-dihydroindolo[3,2-b]carbazole-3,9-diyl)-dimalononitrile (further referred to as PH). Hydrogen atoms in the central benzenoid (CB) ring of PH are ...
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 ...
Prospective role of multicenter bonding for efficient and selective hydrogen transport
Multicenter bonding is shown to be able to dramatically reduce atomic transport barriers in solids. Theoretical analysis of H atoms in a nanoporous polymorph of ZnO (SOD-ZnO) shows intercage hopping to be aided by four-center ...
Localization versus Delocalization in Chiral Single Component Conductors of Gold Bis(dithiolene) Complexes
The first examples of chiral single component conductors are reported. Both (S,S) and (R,R) enantiomers of 5,6-dimethy1-5,6-dihydro-1,4-dithiin-2,3-dithiolate (dm=dddt) ligand have been used to prepare anionic metal ...
A Step forward toward selective activation/inhibition of Bak, a pro-apoptotic member of the Bcl-2 protein family: discovery of new prospective allosteric sites using molecular dynamics
Bak is a pro-apoptotic protein, member of the Bcl-2 family that plays a key role in apoptosis, a programmed cell death mechanism of multicellular organisms. Its activation by death stimuli triggers the permeabilization of ...
A multifunctional Dysprosium-carboxylato 2D metallorganic framework
We report the microwave assisted synthesis of a bidimensional (2D) MOF of formula [Dy(MeCOO)(PhCOO)2 ]n (1) and its magnetically diluted analogue [La0.9 Dy0.1 (MeCOO)(PhCOO)2 ] (1 d). 1 is a 2D material with single-ion-magnet ...
Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of 𝛿-Bi2O3
Fully relativistic full-potential density functional calculations with an all-electron linearized augmented plane waves plus local orbitals method were carried out to perform a comparative study on the structural and ...
Gas-Phase Errors Affect DFT-Based Electrocatalysis Models of Oxygen Reduction to Hydrogen Peroxide
Electrochemical production of H2O2 is more benign and affordable than the conventional route, yet its adoption requires the discovery of robust, cost-effective catalysts. DFT-based models lead to conspicuous breakthroughs ...
Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems
<span style="color:black">Spin energetics is one of the biggest challenges associated with energy calculations for electronic structure methods. The energy differences of the spin states in spin-crossover compounds are ...
Effects of temperature on the shape and symmetry of molecules and solids
Despite its undeniable problems from a philosophical point of view, the concept of molecular structure, with attributes such as shape and symmetry, directly borrowed from the description of macroscopic objects, is nowadays ...
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
The analysis of the C(1s) and O(1s) core-level binding energies (CLBEs) of selected molecules computed by means of total energy Hartree–Fock (ΔSCF-HF) differences shows that in some cases, the calculated values for the ...
Immunometabolic actions of trabectedin and lurbinectedin on human macrophages: relevance for their anti-tumor activity
In recent years, the central role of cell bioenergetics in regulating immune cell function and fate has been recognized, giving rise to the interest in immunometabolism, an area of research focused on the interaction between ...
Discovery of diverse natural products as inhibitors of SARS-CoV-2 Mpro protease through virtual screening
SARS-CoV-2 is a type of coronavirus responsible for the international outbreak of respiratory illness termed COVID-19 that forced the World Health Organization to declare a pandemic infectious disease situation of international ...
Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene
The nature of the electronic ground state of the Ti2C MXene is unambiguously determined by making use of density functional theory-based calculations including hybrid functionals together with a stringent computational ...
Modeling nitrogen recovery and water transport in gas-permeable membranes
This study presents a new modeling approach for nitrogen recovery in gas-permeable membrane (GPM) con- tactors, including both ammonia and water transport dynamics. A distinct feature of the model is its capacity to model ...
Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
The discovery of novel materials for catalytic purposes that are highly stable is one of the main challenges nowadays for reducing our dependence on fossil fuels. Here, low-dimensional PbTiO<sub>3</sub> is introduced as ...
