Search results for "energies"
showing 10 items of 168 documents
Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT.
2014
The current treatment for HIV-1 infected patients consists of a cocktail of inhibitors, in an attempt to improve the potency of the drugs by adding the possible effects of each supplied compound. In this contribution, nine different inhibitors of HIV-1 RT, one of the three key proteins responsible for the virus replication, have been selected to develop and test a computational protocol that allows getting a deep insight into the inhibitors’ binding mechanism. The interaction between the inhibitors and the protein have been quantified by computing binding free energies through FEP calculations, while a more detailed characterization of the kind of inhibitor–protein interactions is based on …
Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations
2019
We greatly acknowledge the financial support via Latvian-Ukrainian Joint Research Project No. LV-UA/2018/2, Latvian Council of Science Grant No. 2018/2-0083 “Theoretical prediction of hybrid nanostructured photocatalytic materials for efficient water splitting”, Latvian Council of Science Grant No. 2018/1-0214 as well as ERAF Project No. 1.1.1.1/18/A/073.
Observation of intrinsically bright terrestrial gamma ray flashes from the Mediterranean basin
2015
Abstract We present three terrestrial gamma ray flashes (TGFs) observed over the Mediterranean basin by the Reuven Ramaty High Energy Solar Spectroscope Imager (RHESSI) satellite. Since the occurrence of these events in the Mediterranean region is quite rare, the characterization of the events was optimized by combining different approaches in order to better define the cloud of origin. The TGFs on 7 November 2004 and 16 October 2006 came from clouds with cloud top higher than 10–12 km where often a strong penetration into the stratosphere is found. This kind of cloud is usually associated with heavy precipitation and intense lightning activity. Nevertheless, the analysis of the cloud type…
Electroweak measurements in electron-positron collisions at W-boson-pair energies at LEP
2013
The ALEPH, DELPHI, L3, OPAL collaborations and LEP Electroweak Working Group.-- arXiv:1302.3415
L'estratègia de la Unió Europea sobre el metà
2023
El document forma part dels materials docents programats de la Càtedra UNESCO de la Universitat de València, 2023. La present publicació aborda l'estratègia de la Unió Europea sobre el metà
Spinodal lines and Flory-Huggins free-energies for solutions of human hemoglobins HbS and HbA
1991
Gelation of deoxygenated solutions of sickle-cell human Hemoglobin (HbS) is of high theoretical interest and it has serious pathological consequences. For this reason HbS is probably the most studied protein capable of self-organization. This notwithstanding, the location in the T, c plane of the region of thermodynamic instability of solutions of deoxy-HbS (as bounded by the spinodal line and as distinct from the gelation region) has remained unknown, along with related values of Flory-Huggins enthalpies and entropies. In the present work this information is derived from experiments for the two cases of (deoxy) HbS and of human adult hemoglobin (HbA). Experiments also show critical exponen…
Towards high-accuracy mass spectrometry of highly charged short-lived ions at ISOLTRAP
2006
Dedicated to H.-J. Kluge on the occasion of his 65th birthday anniversary - Jürgen Kluge Special Issue; Multiply charged ions of stable xenon isotopes from a plasma ion source have been mass-selected by the on-line mass separator ISOLDE/CERN and delivered to the triple-trap mass spectrometer ISOLTRAP. The doubly charged ions that survived the charge-exchange processes during bunching and ion preparation were transferred to a precision Penning trap for mass determination. Mass values were obtained for the isotopes with mass numbers A=126,129,130,136. They are consistent with previous results except for the case of $^{126}Xe$ where a significant deviation from the literature value was found. …
Development of a High Granularity Photovoltaic Model That Considers Complex Nonuniform Shadow Conditions and Different Cell Temperatures
2012
In this paper is the development of a high granularity photovoltaic model that considers complex nonuniform shadow conditions and different cell temperatures. The model integrates the nonuniform shading characteristics such as different areas for each cell, different direct and indirect solar irradiations for each cell, and different temperatures. The area of the shadow on the PV module is found using image processing. The bond graph formalism facilitates the representation of the energy exchange between the different parts of the PV module. This complexity justifies the effort to develop a high-granularity tool. The proposed model is validated through experimental tests under shading condi…
Initial approaches in benchmarking and round robin testing for proton exchange membrane water electrolyzers
2019
Abstract As ever-increasing amounts of renewable electricity enter the energy supply mix on a regional, national and international basis, greater emphasis is being placed on energy conversion and storage technologies to deal with the oscillations, excess and lack of electricity. Hydrogen generation via proton exchange membrane water electrolysis (PEMWE) is one technology that offers a pathway to store large amounts of electricity in the form of hydrogen. The challenges to widespread adoption of PEM water electrolyzers lie in their high capital and operating costs which both need to be reduced through R&D. An evaluation of reported PEMWE performance data in the literature reveals that there …
DFT study of the interaction free energy of p–p complexes of fullerenes with buckybowls and viologen dimers
2011
We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamics of (i) complexes of C70 and C60 fullerenes with bowl-shaped hexabenzocoronene derivatives and (ii) complexes of C60 with viologen dimers. The recent functionals of the M06 family, accounting for p-p interactions to a good level of approximation, have been used to calculate the interaction free energies. For the former complexes, the good agreement between the calculated results and the experimental data confirms the reliability of the protocol used. On these grounds, we then checked the stability of a series of complexes of C60 with some viologen dimers, 1BPnBP1 (n = 6-9), where two N-methy…