A5100748660- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Surface and Thin Film Phenomena
- Computational Drug Discovery Methods
- Molecular Junctions and Nanostructures
- Protein Structure and Dynamics
- Physics of Superconductivity and Magnetism
- Catalytic Processes in Materials Science
- Atomic and Molecular Physics
- Advanced Physical and Chemical Molecular Interactions
- Quantum and electron transport phenomena
- nanoparticles nucleation surface interactions
- Inorganic Fluorides and Related Compounds
- Electron and X-Ray Spectroscopy Techniques
- Quantum, superfluid, helium dynamics
- Advanced Condensed Matter Physics
- Enzyme Structure and Function
- Catalysis and Oxidation Reactions
- Semiconductor materials and devices
- Copper-based nanomaterials and applications
- Machine Learning in Materials Science
- Magnetism in coordination complexes
- Cell death mechanisms and regulation
- High-pressure geophysics and materials
- Chemical Synthesis and Analysis
Universitat de Barcelona
2016-2025
Consejo Superior de Investigaciones Científicas
1984-2022
Instituto de Cerámica y Vidrio
2022
FC Barcelona
2020
GTx (United States)
2019
Hospital Universitario de Móstoles
2018
Université d'Orléans
2014-2015
Hospital Universitario Puerta de Hierro Majadahonda
2014
Institute for Cross-Disciplinary Physics and Complex Systems
2009
Universitat Politècnica de Catalunya
1988-2009
The surface and bulk densities of states a solid described by the stacking principal layers are obtained means an iterative procedure which allows (i) inclusion 2n after n iterations, (ii) simultaneous calculation Green functions for both 'right' 'left' surfaces as well (or central) layer, (iii) use imaginary parts eta small one wishes in energy without any large increase computing time, so that limit to 0 can really be obtained. As by-product authors obtain transfer matrices 'effective...
The transfer matrix of a solid described by the stacking principal layers is obtained an iterative procedure which takes into account 2" after n iterations, in contrast to usual schemes where each iteration includes just one more layer. Green function and density states at surface corresponding semi-infinite crystal are then given well known formulae terms matrix. This method, especially convenient near singularities, applied calculation spectral as total densities for (100) face molybdenum....
Theoretical models and ab initio Hartree−Fock wave functions are used to investigate the N 1s core level binding energies of N-containing calcined carbonaceous materials. Comparison calculated experimental values for a series test molecules reveals that shift from one compound another is mainly originated by initial state effects. This permits systematic study different situations allows establishment three types nonoxidized atoms can be present in these These "pyridinic", "pyrrolic",...
The theory of states at surfaces and interfaces is formulated applying the equivalent potential method previously used in analysis pseudopotentials. surface boundary conditions are replaced by an `perturbation' localized surface, which exactly conserves scattering amplitudes energy eigenvalues. For abrupt discontinuity interface between two media, A B, a central formula obtained factorizes Green function. factors involved depend only on values GA GB, these being functions corresponding...
ABSTRACT Viral accessory proteins play critical roles in viral escape from host innate immune responses and inflammatory pathogenesis. Here we show that the SARS‐CoV‐2 protein, ORF9b, but not other (ORF3a, ORF3b, ORF6, ORF7, ORF8, ORF9c, ORF10), strongly activates inflammasome‐dependent caspase‐1 A549 lung carcinoma cells THP‐1 monocyte‐macrophage cells. Exposure to lipopolysaccharide (LPS) ATP additively enhanced activation of by suggesting ORF9b LPS follow parallel pathways inflammasome...
The matching of the wavefunction at an arbitrary surface is formulated in terms Green functions. If G 1 and 2 are resolvents for media 2, respectively, s resolvent a system consisting contact through interface (not necessarily abrupt), then fully obtained . By taking suitable matrix elements one obtains: (i) secular determinant eigenvalues (surface states); (ii) formula everywhere, (iii) formula density states. case film studied same way. formalism illustrated with few examples. This paper...
The goal of the present study was to ascertain differential performance a long molecular dynamics trajectory versus several shorter ones starting from different points in phase space and covering same sampling time. For this purpose, we selected 16-mer peptide Bak16BH3 as model for carried out samplings explicit solvent. These included an 8 μs (sampling S1); two 4 trajectories S2); four 2 S3); eight 1 S4); 16 0.5 S5), 80 0.1 S6). Moreover, further extended have reference values diverse...
SARS-CoV-2 must bind its principal receptor, ACE2, on the target cell to initiate infection. This interaction is largely driven by receptor binding domain (RBD) of viral Spike (S) protein. Accordingly, antiviral compounds that can block RBD/ACE2 interactions constitute promising agents. To identify such molecules, we performed a virtual screening Selleck FDA approved drugs and database Natural Products using multistep computational procedure. An initial set candidates was identified from an...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEffect of electron correlation on the electrostatic potential distribution moleculesF. J. Luque, M. Orozco, F. Illas, and RubioCite this: Am. Chem. Soc. 1991, 113, 14, 5203–5211Publication Date (Print):July 1, 1991Publication History Published online1 May 2002Published inissue 1 July 1991https://pubs.acs.org/doi/10.1021/ja00014a010https://doi.org/10.1021/ja00014a010research-articleACS PublicationsRequest reuse permissionsArticle...
Full CI (FCI) and selected multireference (MRCI) calculations have been carried out for the first row atoms (B to F) hydrides (BH FH). The were using CIPSI algorithm (CIPSI stands configuration interaction by perturbative iterative selection). An analysis of relationship between variational perturbational correlation energy contributions is also reported. By diagonalizing a matrix corresponding expansion from full MRCI space, 99% total FCI obtained. contribution large number generated...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTheoretical analysis of bonding in monomeric and polymeric C5H5M compoundsEnric Canadell, Odile Eisenstein, Jaime RubioCite this: Organometallics 1984, 3, 5, 759–764Publication Date (Print):May 1, 1984Publication History Published online1 May 2002Published inissue 1 1984https://doi.org/10.1021/om00083a020RIGHTS & PERMISSIONSArticle Views115Altmetric-Citations64LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article...
Abstract A simple procedure devised to obtain optimized point charges represent the Madelung potential is reported and applied six different crystal structures occurring in ionic systems. Their use ab initio cluster model calculations discussed through some selected examples results compared with those arising from of well‐known Evjen method. © 1993 John Wiley & Sons, Inc.
The Java Virtual Machine (JVM) is the cornerstone of technology and its efficiency in executing portable bytecodes crucial for success this technology. Interpretation, Just-in-Time (JIT) compilation, hardware realization are well-known solutions a JVM previous research has proposed optimizations each these techniques. However, technique pros cons may not be uniformly attractive all platforms. Instead, an understanding architectural implications implementations with real applications can to...
Ab initio self-consistent field and complete active space cluster-model wave functions have been obtained for a CO-${\mathrm{Pt}}_{4}$ cluster model simulating the atop interaction of CO on Pt(111). The origin vibrational shift between free chemisorbed has investigated by means constrained orbital variation method. This analysis shows that is result several effects. First, there large positive due to Pauli repulsion, second various negative contributions; these are substrate polarization,...
SARS-CoV-2 is a type of coronavirus responsible for the international outbreak respiratory illness termed COVID-19 that forced World Health Organization to declare pandemic infectious disease situation concern at beginning 2020. The need swift response against prompted consider different sources identify bioactive compounds can be used as therapeutic agents, including available drugs and natural products. Accordingly, this work reports results virtual screening process aimed identifying...
Mutations of the androgen receptor (AR) associated with prostate cancer and insensitivity syndrome may profoundly influence its structure, protein interaction network, binding to chromatin, resulting in altered transcription signatures drug responses. Current structural information fails explain effect pathological mutations on AR structure-function relationship. Here, we have thoroughly studied effects selected that span complete dimer interface ligand-binding domain (AR-LBD) using x-ray...
The ab initio cluster model approach has been used to study the origin of magnetic coupling in ${\mathrm{La}}_{2}$${\mathrm{CuO}}_{4}$ and, also, its pressure dependence. Use different models and wave functions permits identification three leading mechanisms coupling. These are delocalization orbitals into anion ``p'' band, electronic correlation effects, collective effects hidden two-body operator Heisenberg Hamiltonian. first two almost equally important account for 80% experimental...
The interaction of atomic F and Cl with ${\mathrm{Si}}_{4}$${\mathrm{H}}_{9}$ ${\mathrm{Ge}}_{4}$${\mathrm{H}}_{9}$ cluster models has been studied by using ab initio pseudopotentials basis sets increasing complexity. results show that the effect d orbitals is important in order to reproduce experimental findings. However, use polarization functions atoms which are directly involved chemisorption bond leads very close those obtained extended sets. local nature also interpreted means a...
Proteins of the Bcl-2 family regulate apoptosis through formation heterodimers between antiapoptotic or pro-survival proteins and proapoptotic pro-death proteins. Overexpression not only contributes to progression many cancers, but also confers resistance chemo- radiotherapeutic treatments. It has been demonstrated that peptides containing BH3 domain members are able bind inhibit For this reason, design small molecules mimicking emerged as a promising therapeutic strategy for cancer...
Evaluation of binding free energy in receptor−ligand complexes is one the most important challenges theoretical drug design. Free directly correlated to thermodynamic affinity constant, and, as a first step druglikeness, lead compound must have this constant range micro- nanomolar activity. Many efforts been made calculate it by rigorous computational approaches, such perturbation or linear response approximation. However, these methods are still computationally expensive. We focus our work...