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showing 10 items of 1359 documents
Density Functional Study of Spin State in CpM(NO)X2 (M = Mo, Cr; X = Cl, NH2, CH3): Spectrochemical and Nephelauxetic Effects in Organometallic Comp…
1998
International audience; The relationship between spin state and metal−ligand bonding interactions in CpM(NO)X2 species was investigated using density functional computational techniques. The geometries of CpM(NO)Cl2 (M = Cr, Mo), CpCr(NO)(NH2)X, and CpCr(NO)(CH3)X (X = Cl, CH3) were optimized at the DFT-B3LYP level for both the diamagnetic (S = 0) and paramagnetic (S = 1) electronic configurations. While the geometric parameters of the singlet compounds matched well with structures determined experimentally, the Cr−NO bond lengths in the triplet species exceeded the experimentally observed range by a significant margin, thereby indicating a propensity for nitrosyl-ligand dissociation from t…
ChemInform Abstract: Spin Crossover, LIESST, and NIESST-Fascinating Electronic Games in Iron Complexes
2010
Abstract Coordination compounds of transition metal ions with open-shell electron configurations may exhibit dynamic electronic structure phenomena depending on the nature of the coordinating ligand sphere. The change of spin state with temperature (thermal spin crossover”) and light-induced electron transfer processes leading to long-lived metastable states are among the most fascinating electronic games encountered in transition metal compounds and are presently under intensive study by chemists and physicists. The first part of this lecture will survey briefly some highlights of previous work and present recent results on thermal spin crossover in iron(II) compounds. The second part of t…
Effects of ocean acidification on embryonic respiration and development of a temperate wrasse living along a natural CO2 gradient
2016
Volcanic CO2 seeps provide opportunities to investigate the effects of ocean acidification on organisms in the wild. To understand the influence of increasing CO2 concentrations on the metabolic rate (oxygen consumption) and the development of ocellated wrasse early life stages, we ran two field experiments, collecting embryos from nesting sites with different partial pressures of CO2 [pCO2; ambient (400 µatm) and high (800-1000 µatm)] and reciprocally transplanting embryos from ambient- to high-CO2 sites for 30 h. Ocellated wrasse offspring brooded in different CO2 conditions had similar responses, but after transplanting portions of nests to the high-CO2 site, embryos from parents that sp…
Note brevi a margine della proposta di riforma dei reati ambientali del gruppo di studio dell'associazione dei professori di diritto penale
2022
A partire dall’analisi della proposta di riforma dei reati contro l’ambiente elaborata dal Gruppo di studio dell’Associazione italiana dei Professori di Diritto Penale, il contributo riflette sui principali problemi teorici del diritto penale ambientale (tipizzazione dell’evento lesivo nelle fattispecie di inquinamento e di disastro ambientale, imputazione soggettiva dei delitti aggravati dall’evento, contrasto penale alle c.d. “ecomafie” nel settore dei rifiuti ecc.), mettendo a confronto le soluzioni suggerite nel testo con le prospettive di riforma contenute nella recente Proposta di Direttiva del Parlamento europeo e del Consiglio sulla Protezione dell’ambiente at- traverso il diritto p…
Non-Equilibrium Markov State Modeling of the Globule-Stretch Transition
2016
We describe a systematic approach to construct coarse-grained Markov state models from molecular dynamics data of systems driven into a nonequilibrium steady state. We apply this method to study the globule-stretch transition of a single tethered model polymer in shear flow. The folding and unfolding rates of the coarse-grained model agree with the original detailed model. We demonstrate that the folding and unfolding proceeds through the same narrow region of configuration space but along different cycles.
Local Entropy Characterization of Correlated Random Microstructures
1996
A rigorous connection is established between the local porosity entropy introduced by Boger et al. (Physica A 187, 55 (1992)) and the configurational entropy of Andraud et al. (Physica A 207, 208 (1994)). These entropies were introduced as morphological descriptors derived from local volume fluctuations in arbitrary correlated microstructures occuring in porous media, composites or other heterogeneous systems. It is found that the entropy lengths at which the entropies assume an extremum become identical for high enough resolution of the underlying configurations. Several examples of porous and heterogeneous media are given which demonstrate the usefulness and importance of this morphologic…
Catecholamine Response Curves of Male Hypertensives Identified by Lehmacher's Two Sample Configural Frequency Analysis
1997
A new application of LEHMACHER'S (1980) marginal homogeneity sign tests is given by analysis of bivariate response curves (or response surfaces) in two unpaired samples of hypertensive versus normotensive patients. Rationale and computations are illustrated by empirical data from sympathomedullary stress research.
Test Procedures in Configural Frequency Analysis (CFA) Controlling the Local and Multiple Level
1987
The test statistics used until now in the CFA have been developed under the assumption of the overall hypothesis of total independence. Therefore, the multiple test procedures based on these statistics are really only different tests of the overall hypothesis. If one likes to test a special cell hypothesis, one should only assume that this hypothesis is true and not the whole overall hypothesis. Such cell tests can then be used as elements of a multiple test procedure. In this paper it is shown that the usual test procedures can be very anticonservative (except of the two-dimensional, and, for some procedures, the three-dimensional case), and corrected test procedures are developed. Further…
Sequentially Rejective Test Procedures for Detecting Outlying Cells in One- and Two-Sample Multinomial Experiments
1985
For multiple testing of multinomial models in the case of one or two samples we propose using test procedures based on the principle described by MARCUS, PERITZ and GABRIEL (1976). These methods are based in each step of the sequentially rejective strategy on tests which exhaust the full α level (i.e. which are not conservative). The tests can be performed in a finite or asymptotic version.
A database for the monitoring of thermal anomalies over the Amazon forest and adjacent intertropical oceans
2015
AbstractAdvances in information technologies and accessibility to climate and satellite data in recent years have favored the development of web-based tools with user-friendly interfaces in order to facilitate the dissemination of geo/biophysical products. These products are useful for the analysis of the impact of global warming over different biomes. In particular, the study of the Amazon forest responses to drought have recently received attention by the scientific community due to the occurrence of two extreme droughts and sustained warming over the last decade. Thermal Amazoni@ is a web-based platform for the visualization and download of surface thermal anomalies products over the Ama…