A5101526891- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Neutropenia and Cancer Infections
- Advanced Antenna and Metasurface Technologies
- Antenna Design and Analysis
- Molecular Junctions and Nanostructures
- Gastric Cancer Management and Outcomes
- Respiratory viral infections research
- Advanced Breast Cancer Therapies
- Gastrointestinal Tumor Research and Treatment
- Streptococcal Infections and Treatments
- Bacterial Identification and Susceptibility Testing
- Metamaterials and Metasurfaces Applications
- Gastrointestinal disorders and treatments
- DNA and Nucleic Acid Chemistry
- Laser-Matter Interactions and Applications
- COVID-19 Clinical Research Studies
- Esophageal and GI Pathology
- SARS-CoV-2 and COVID-19 Research
- Hematological disorders and diagnostics
- Blood disorders and treatments
- Health Literacy and Information Accessibility
- Liver Disease Diagnosis and Treatment
- COVID-19 and healthcare impacts
Universidad de Salamanca
2022-2025
Universidad Autónoma de Madrid
2001-2025
Nassau University Medical Center
2023-2024
University College London
2020-2024
Garrahan Hospital
1998-2023
Office of Infectious Diseases
2011-2023
University of Vienna
2017-2023
Eli Lilly (Spain)
2017-2022
Instituto Cajal
2021-2022
Instituto de Investigación Biomédica de Salamanca
2022
We report an implementation of the linear vibronic coupling (LVC) model within surface hopping dynamics approach and present utilities for parameterizing this in a blackbox fashion. This results extremely efficient method to obtain qualitative even semi-quantitative information about photodynamical behavior molecule, provides new route toward benchmarking computations. The merits applicability are demonstrated number applications. First, is applied SO2 molecule showing that it possible...
Luminescence from Earth-abundant metal ions in solution at room temperature is a very challenging objective due to the intrinsically weak ligand field splitting of first-row transition ions, which leads efficient nonradiative deactivation via metal-centered states. Only handful 3dn complexes (n ≠ 10) show sizable luminescence temperature. near-infrared spectral region even more difficult achieve as further pathways come into play. No have displayed emission >1000 nm up now. Here, we report...
The on-the-fly direct dynamics variational multi-configuration Gaussian (DD-vMCG) method is validated using the Ibele–Curchod model molecular systems: ethene, DMABN and fulvene.
To evaluate the best method in our center to measure preoperative tumor size breast tumors, using as reference postoperative surgical specimen. We compared physical examination vs. mammography resonance ultrasound. There are different studies literature with disparate results.This is a retrospective study. All included patients have been studied by clinical performed gynecologist or surgeon specialists senology, and radiological tests (mammography, ultrasound magnetic imaging). The...
Quantum dynamics simulations are becoming a powerful tool for understanding photo-excited molecules. Their poor scaling, however, means that it is hard to study molecules with more than few atoms accurately, and major challenge at the moment inclusion of molecular environment. Here, we present proof principle way break two bottlenecks preventing large but accurate simulations. First, problem providing potential energy surfaces general system addressed by parameterizing standard force field...
Recent reports and previous randomized trials conducted at the authors' institution suggested that children with lower risk febrile neutropenic (LRFN) may benefit from substitution of oral antibiotic therapy for parenteral therapy. The objective this study was to determine efficacy parenteral-oral outpatient in management LRFN who were receiving treatment malignant disease.From August 2000 April 2002, 135 a median age 7.5 years (range, 1.6-15.8 years) had total 177 episodes included...
The 3' noncoding region (NCR) of the genomic picornaviral RNA is believed to contain major cis-acting signals required for negative-strand synthesis. NCR foot-and-mouth disease virus (FMDV) was studied in context a full-length infectious clone which genetic element deleted or exchanged equivalent distantly related swine picornavirus, vesicular (SVDV). Deletion NCR, while maintaining intact poly(A) tail as well its replacement SVDV counterpart, abrogated replication susceptible cells...
Despite the biological and therapeutic relevance of CDK4/6 for treatment HR+, HER2- advanced breast cancer, detailed mode action inhibitors is not completely understood. Of particular interest, phosphorylation CDK4 at T172 (pT172) critical generating active conformation, yet no such crystal structure has been reported to date. We describe here x-ray CDK4-cyclin D3 bound inhibitor abemaciclib discuss key aspects catalytically-competent complex. Furthermore, effect on explored, despite its...
To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from Wigner distribution singlet state manifold based on excitation energies and oscillator strengths. Twelve 12 triplet states are treated using TD-B3LYP-D3/6-31+G** for electronic structure, nuclei propagated with Tully surface hopping method. Using time-dependent density functional theory, we able predict bond cleavage that takes place S1 as well ultrafast deactivation nπ*....
One of the primary drawbacks organic materials, compared to their inorganic counterparts in various optoelectronic applications, is lower charge generation efficiency, which stems from inherently higher exciton binding energy. Therefore, new out-of-the-box approaches need be introduced field. Herein, we propose a approach increase formation naphthalenediimide (NDI) derivatives by inducing large torsional angle between NDI core and core-attached substituent, deconjugating resulting extended...
The study aimed to assess the preparedness of third-year Bachelor Science in Marine Transportation (BSMT) students Asian Institute Maritime Studies (AIMS) for occupational hazards through competency-based training programs. A quantitative descriptive-correlational research design was utilized collect data from 39 purposively sampled regarding their demographic profiles, perceptions skills acquisition, and self- reported levels. Questionnaires were developed based on Standards Training,...
We report an efficient iterative procedure that exploits surface-hopping trajectory methods and quantum dynamics to achieve two complementary purposes: identify the minimum dimensionality of a molecular Hamiltonian in terms electronic nuclear degrees freedom study radiationless relaxation mechanisms as well provide reference dynamical calculation allows assessing validity parameters. This double goal is achieved by feedback loop between surface hopping MCTDH calculations based on potential...
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires application nonadiabatic molecular dynamics. However, when faced with specific photophysical or photochemical problem, selecting most suitable theoretical approach from wide array available techniques is not trivial task. The challenge further complicated by lack systematic method comparisons rigorous testing on realistic systems. This absence comprehensive benchmarks remains major obstacle...
Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV-2) infection induces elevated levels of inflammatory cytokines, which are mainly produced by the innate response to virus. The role NK cells, potent producers IFN-γ and cytotoxicity, has not been sufficiently studied in setting SARS-CoV-2 infection. We confirmed a different distribution cell subsets hospitalized COVID-19 patients despite their deficiency. impairment this defense is focused on cytotoxic capacity CD56dim cells. On one...
The Committee for Infections in Immunocompromised Children of Sociedad Latinoamericana de Infectología Pediátrica, presents this Consensus document, titled "Management episodes febrile neutropenia children with cancer. the Pediátrica 2021". document includes recommendations on prevention, prediction, diagnosis, treatment and prognosis fever neutropenia, including specific on: Analysis at admission; evaluation, adjustments duration antimicrobial therapies; diagnosis management invasive fungal...
Quantum wavepackets are propagated on the excited states of coronene and circumcoronene in UV-VIS range to study their time evolution. In figure, simulated absorption spectra both systems over cathedral city Salamanca.
Con objetivos de prevención dengue, promoción la salud e investigación-acción se desarrollaron dos experiencias en zonas piloto Buenos Aires y Vicente López. En cada zona identificaron referentes comunitarios, gubernamentales no gubernamentales. Se realizó un diagnóstico entomológico (mediante ovitrampas), ambiental (con observaciones terreno, encuestas talleres), social (utilizando cuestionarios, entrevistas reuniones). construyeron espacios diálogo trabajo conjunto con comunidad, generando...
The first two excitation bands below 7 eV in the electronic absorption spectrum of maleimide are investigated using a model Hamiltonian including four low-lying singlet excited states within manifold 24 vibrational modes.
We study the ultrafast photoactivated dynamics of hydrogen bonded dimer Guanine-Cytosine in chloroform solution, focusing on population Guanine→Cytosine charge transfer state (GC-CT), an important elementary process for photophysics and photochemistry nucleic acids. integrate a quantum propagation scheme, based linear vibronic model parameterized through time dependent density functional theory calculations, with four different solvation models, either implicit or explicit. On average, after...
Introduction Upper gastrointestinal bleeding (UGIB) refers to blood loss from a (GI) source proximal or above the ligament of Treitz. Health equity means giving everyone an equal chance achieve optimal health by addressing injustices, overcoming barriers, and eliminating disparities. Healthcare providers must analyze racial ethnic disparities in UGIB management ensure all patients receive care. Identifying risk factors specific populations leads tailored interventions that improve outcomes....
The authors retrospectively analyzed 863 episodes of neutropenia and fever in 635 children with cancer or hematological disease hospitalized between October 1988 November 1994. most frequent underlying diseases were solid tumors (45%) acute lymphoblastic leukemia (29%). Clinical site infection could be determined 454 (53 %) episodes. Bacteremia was documented 114 (13%) cases. Gram-positive cocci the microorganisms frequently isolated (47% cases). Noninfectious complications 140 (16%)...
ABSTRACT Objectives: This quality improvement initiative aimed to develop and implement a protocol for an alcohol substance use disorder screening primary care. Methods: The Two Item Conjoint Screen was selected process piloted by care teams. Quality tools were used improve the protocol. Primary providers (PCPs) surveyed about their of in setting. Data on total number screenings collected through electronic health record. Results: Implementation resulted more than 30,000 completed 2016. PCP...
In this work, we report a complete analysis by theoretical and spectroscopic methods of the short-time behaviour 4-(dimethylamino)benzonitrile (DMABN) in gas phase as well cyclohexane, tetrahydrofuran, acetonitrile, water solution, after excitation to La state. The properties DMABN were investigated experimentally using UV absorption fluorescence emission spectroscopy. computational study was developed at different electronic structure levels Polarisable Continuum Model (PCM) explicit...
Background Gastrointestinal stromal tumors (GISTs) represent the most common mesenchymal neoplasms of gastrointestinal tract, arising from interstitial cells Cajal. These bridge nervous system and muscular layers playing a crucial role in digestive process. The incidence GISTs demonstrates notable variations across different racial ethnic groups, underscoring need for in-depth analysis to understand interplay genetic, environmental, socioeconomic factors behind these disparities. Linear...