Search results for "Figuration"
showing 10 items of 615 documents
Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-refere…
2012
International audience; Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N(2D) + CH4 reaction. Such highly correlated ab initio calculations are then compared with previous PMP4, CCSD(T), W1, and DFT/B3LYP studies. Large relative differences are observed in particular for the transition state in the entrance channel resolving the disagreement between previous ab initio calculations. We confirm the existence of a small but positive potential barrier (3.86 +/- 0.84 kJ mol-1…
Spin crossover complexes as building units of hydrogen-bonded nanoporous structures
2009
The paper reports on the synthesis, crystal structure, differential scanning calorimetry (DSC) and magnetic properties of a spin crossover salt of formula [Fe(bpp)2](cis,cis-1,3,5-Hchtc)·5.5 H2O (1) (bpp = 2,6-bis(pyrazol-3yl)pyridine; cis,cis-1,3,5-Hchtc = monoprotonated cyclohexanetricarboxylate dianion). The salt shows a porous structure with water molecules sitting in the channels. The electronic configuration of the Fe2+ ions is high-spin (HS). Desolvation of 1 yields a material exhibiting an abrupt spin crossover with a thermal hysteresis loop located near room temperature (T1/2↑ = 319 K and T1/2↓ = 309 K). Rehydration of this desolvated salt yields an essentially low-spin (LS) materi…
ChemInform Abstract: Total Synthesis of (+)-Phenguignardic Acid, a Phytotoxic Metabolite of Guignardia bidwellii
2014
(+)-Phenguignardic acid, a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii was synthesized, as well as its enantiomer, in eight steps from (R)-phenyllactic acid and 3-phenylprop-2-yn-1-ol. The formation of the carboxylate at a late stage, to avoid enolization of the precursor used in the central acetalization step, proved to be crucial. The synthesis of the natural product allowed the unabiguous assignment of its hitherto unknown absolute configuration.
Total Synthesis of (+)-Phenguignardic Acid, a Phytotoxic Metabolite ofGuignardia bidwellii
2013
(+)-Phenguignardic acid, a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii was synthesized, as well as its enantiomer, in eight steps from (R)-phenyllactic acid and 3-phenylprop-2-yn-1-ol. The formation of the carboxylate at a late stage, to avoid enolization of the precursor used in the central acetalization step, proved to be crucial. The synthesis of the natural product allowed the unabiguous assignment of its hitherto unknown absolute configuration.
Evidence for a different electronic configuration as a primary effect during compression of orthorhombic perovskites: The case of NdM3+ O3 (M=Cr, Ga)
2018
(Mg,Fe)SiO3 perovskite is the most abundant mineral of the Earth's lower mantle, and compounds with the perovskite structure are perhaps the most widely employed ceramics. Hence, they attract both geophysicists and material scientists. Several investigations attempted to predict their structural evolution at high pressure, and recent advancements highlighted that perovskites having ions with the same formal valence at both polyhedral sites (i.e., 3+:3+) define different compressional patterns when transition metal ions (TMI) are involved. In this study, in situ high-pressure synchrotron XRD measurements coupled with ab initio simulations of the electronic population of NdCrO3 perovskite are…
The effects of cors network geometry and differential nrtk corrections on gnss solutions
2021
The widespread availability of Continuosly Operating Reference Station (CORS) all over the world, allows to improve more scientific and technical studies on the use of satellite positioning techniques. The aim of this paper is to understand the effects of a GNSS CORS network geometry and differential corrections on the solutions. The analysis is carried out using ten different network configurations, with different inter-distances between the stations within GNSMART Geo++ software. The coordinates of one control point placed on the top of the Department of Engineering (University of Palermo, Italy) have been used to perform several static positioning mode test within fourthy hours. Differen…
Individual baseline behavioral traits predict the resilience phenotype after chronic social defeat
2021
Abstract Chronic social defeat (CSD) has been widely used as a psychosocial stress model in mice, with the magnitude of CSD-induced social avoidance as the major behavioral hallmark of the resilient and susceptible groups. Despite significant progress in the study of the neurobiology of resilient and susceptible mice, the nature and ethological relevance of CSD-induced social avoidance and social approach, particularly measured using a CD1 mouse, needs conceptual clarification. Based on the findings of a recent study revealing substantial individuality in genetically homogeneous inbred mice, we investigated whether certain baseline individual characteristics of male C57BL/6J mice predict th…
Viaggi nell’immaginario: il turismo virtuale nel sito UNESCO di Tarragona
2023
Le nuove tecnologie hanno trasformato in modo radicale non solo la geografia come disciplina, ma anche le geografie del mondo. Il digitale ha assunto, infatti, un ruolo di mediazione sempre più pervasivo nella produzione dello spazio, come delle conoscenze e degli immaginari geografici. Le possibilità offerte dal virtuale, in particolare, offrono oggi un contributo decisivo nella comunicazione dei significati attribuiti ai luoghi e rispondono in modo sempre più efficace ai bisogni emergenti del settore turistico. Le esperienze di visita mediate dal digitale mirano a coinvolgere i sensi e risultano efficaci quando promuovono immersioni rigorosamente realistiche. Nel quadro di queste riflessi…
Beta-Decay Studies in N ≈ Z Nuclei Using No-Core Configuration-Interaction Model
2015
The no-core configuration-interaction model based on the isospin- and angular-momentum projected density functional formalism is introduced. Two applications of the model are presented: (i) determination of spectra of 0+ states in 62Zn and (ii) determination of isospin-symmetry-breaking corrections to superallowed β-decay between isobaric-analogue 0+ states in 38Ca and 38K. It is shown that, without readjusting a single parameter of the underlying Skyrme interaction, in all three nuclei, the model reproduces the 0+ spectra surprisingly well. peerReviewed
Charge radii and neutron correlations in helium halo Nuclei
2011
Within the complex-energy configuration interaction framework, we study correlations of valence neutrons to explain the behavior of charge radii in the neutron halo nuclei $^{6,8}$He. We find that the experimentally observed decrease of the charge radius between $^6$He and $^8$He is caused by a subtle interplay between three effects: dineutron correlations, a spin-orbit contribution to the charge radius, and a core swelling effect. We demonstrate that two-neutron angular correlations in the $2^+_1$ resonance of $^6$He differ markedly from the ground-state correlations in $^{6,8}$He.