Institut de Química Teòrica i Computacional (IQTCUB): Enviaments recents
Ara mostrant els elements 101-120 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 ...
Comment on: Exploring the potential energy landscape of the Thomson problem via Newton homotopies
We show that the Newton homotopy used in the paper [D. Mehta et al., J. Chem. Phys. 142, 194113 (2015)] is related to the Newton trajectory method. With the theory of the Newton trajectories at hand, we can sharpen some ...
CO oxidation activity of Pt/CeO2 catalysts below 0ºC: Platinum loading effects
Reducing the operating temperature of oxidation catalysts is important for designing energy efficient processes, extending catalyst lifetime, and abating pollutants, especially in cold climates. Herein, high CO oxidation ...
Thermodynamic kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynes
Different nano-engineered grazynes have been studied as possible membranes to separate methane (CH4) from carbon dioxide (CO2) by density functional theory (DFT) and molecular dynamics (MD) computational simulations. The ...
Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
The Strongly-Constrained and Appropriately Normed (SCAN) functional has been tested towards the calculation of spin-state energy differences in a dataset of 20 spin-crossover (SCO) systems, ranging from d4 to d7. The results ...
Glycine Residue Twists HOMO¿HOMO Interactions in a Molecular Conductor
We report on radical cation salts of EDT-TTF cores bearing a glycine residue with hydrogenosulfate, [HSO4−], or the amphoteric para- carboxybenzenesulfonate, [HO2C-C6H4-SO3−]. In (EDT-TTF-CO-NHCH2-CO2H)2+[HSO4−], orthogonal ...
Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors
Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied to a large number of compounds and ends with more expensive computations restricted to a ...
Tuning Crystal Ordering, Electronic Structure, and Morphology in Organic Semiconductors: Tetrathiafulvalenes as a Model Case
Tetrathiafulvalenes (TTFs) are an appealing class of organic small molecules giving rise to some of the highest performing active materials reported for organic field effect transistors (OFETs). Because they can be easily ...
Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α‐polypeptide chains
Quantitative models of light harvesting in photosynthetic antenna complexes depend sensitively on the challenging determination of the relative site energies of the pigments. Here we analyze the basis of the light harvesting ...
Mechanochemistry on the müller-brown surface
Chemical processes which suffer the application of mechanical force are theoretically described by effective potential energy surface (PES). We worked out (W. Quapp, J. M. Bofill, Theor. Chem. Acc. 2016, 135, 113) that the ...
Tuning Single-Molecule Conductance in Metalloporphyrin-Based Wires via Supramolecular Interactions.
Nature has developed amazing supramolecular constructs to deliver outstanding charge transport capabilities using metalloporphyrin-based supramolecular stacks.1 Here we are incorporating simple, naturally inspired ...
In Search of Chiral Molecular Superconductors: κ-[(S,S)-DM-BEDT-TTF]2ClO4 Revisited
The relationship between chirality and superconductivity is an intriguing question. The two enantiomeric crystalline radical cation salts κ-[(S,S)-DM-BEDT-TTF]2ClO4 and κ-[(R,R)-DM-BEDT-TTF]2ClO4, showing κ-type arrangement ...
Barnes Update Applied in the Gauss−Newton Method: An Improved Algorithm to Locate Bond Breaking Points
A mechanochemical reaction is a reaction induced by mechanical energy. A general accepted model for this type of reactions consists in a first order perturbation on the associated potential energy surface (PES) of the ...
Intermolecular Resonance Correlates Electron Pairs Down a Supermolecular Chain:Antiferromagnetism in K‐Doped p‐Terphenyl
Recent interest in potassium-doped p-terphenyl has been fueled by reports of superconductivity at Tc values surprisingly high for organic compounds. Despite these interesting properties, studies of the structure−function ...
Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver-Copper Oxide AgCuO2
The electronic structure of AgCuO2, and more specifically the possible charge delocalization and its implications for the transport properties, has been the object of debate. Here the problem is faced by means of ...
Distortion-Controlled Redshift of Organic Dye Molecules
It is shown, quantum chemically, how structural distortion of an aromatic dye molecule can be leveraged to rationally tune its optoelectronic properties. By using a quantitative Kohn-Sham molecular orbital (KS‐MO) approach, ...
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 ...
Pd single-atom sites on the surface of PdAu nanoparticles: A DFT-based Topological search for suitable compositions
Structure of model bimetallic PdAu nanoparticles is analyzed aiming to find Pd:Au ratios optimal for existence of Pd1 single-atom surface sites inside outer Au atomic shell. The analysis is performed using density-functional ...
Challenges of modeling nanostructured materials for photocatalytic water splitting
Understanding the water splitting mechanism in photocatalysis is a rewarding goal as it will allow producing clean fuel for a sustainable life in the future. However, identifying the photocatalytic mechanisms by modeling ...
Tailored Design of a Water-Based Nanoreactor Technology for Producing Processable Sub-40 nm 3D COFNanoparticles at Atmospheric Conditions
Covalent organic frameworks (COFs) are crystalline materials with intrinsic porosity that offer a wide range of potential applications spanning diverse fields. Yet, the main goal in the COF research area is to achieve the ...
