Search results for "16"

Diversity of Isomerization Patterns and Protolytic Forms in Aminocarbene PdII and PtII Complexes Formed upon Addition of N,N′-Diphenylguanidine to Me…

2017

Reaction of the palladium(II) and platinum(II) isocyanide complexes cis-[MCl2(CNR)2] [M = Pd, R = C6H3(2,6-Me2) (Xyl), 2-Cl-6-MeC6H3, cyclohexyl (Cy), t-Bu, C(Me)2CH2(Me)3 (1,1,3,3-tetramethylbuth-1-yl abbreviated as tmbu); M = Pt, R = Xyl, 2-Cl-6-MeC6H3, Cy, t-Bu, and tmbu] with N,N′-diphenylguanidine (DPG) leads to DPG-derived metal-bound deprotonated acyclic diaminocarbene (ADC) species. This reaction occurs via a two-step process, involving the initial coupling of the guanidine with one of the isocyanides and leading to deprotonated monocarbene monochelated species, while the next addition grants the deprotonated bis-carbene bis-chelated metal compounds. DPG behaves as nucleophile, depr…

Explicit proton transfer in classical molecular dynamics simulations.

2014

We present Hydrogen Dynamics (HYDYN), a method that allows explicit proton transfer in classical force field molecular dynamics simulations at thermodynamic equilibrium. HYDYN reproduces the characteristic properties of the excess proton in water, from the special pair dance, to the continuous fluctuation between the limiting Eigen and Zundel complexes, and the water reorientation beyond the first solvation layer. Advantages of HYDYN with respect to existing methods are computational efficiency, microscopic reversibility, and easy parameterization for any force field peerReviewed

Multifacial Recognition in Binary and Ternary Cocrystals from 5-Halouracil and Aminoazine Derivatives

2018

A systematic analysis using single crystal X-ray diffraction was performed to explore the role exerted by potential intercomponent proton-transfer reactions in the supramolecular structures of A–B cocrystals formed by 5-haloderivatives of uracil (A), coupled with 2-aminoadenine simulants (aminoazines, B). Twelve new heterodimers were synthesized in different stoichiometries and cocrystallized by solvent cogrinding followed by solution crystallization. In the binary cocrystals, uracil or 1-methyluracil with halide modification at the 5 position (F, Cl, Br, I) was coupled with amino-aromatic N-heterocycles (melamine, 2,4,6-triaminopyrimidine, 2,6-diaminopyridine) as a multivalent site for pyr…

Exploring fast proton transfer events associated with lateral proton diffusion on the surface of membranes

2019

Proton diffusion (PD) across biological membranes is a fundamental process in many biological systems, and much experimental and theoretical effort has been employed for deciphering it. Here, we report on a spectroscopic probe, which can be tightly tethered to the membrane, for following fast (nanosecond) proton transfer events on the surface of membranes. Our probe is composed of a photoacid that serves as our light-induced proton source for the initiation of the PD process. We use our probe to follow PD, and its pH dependence, on the surface of lipid vesicles composed of a zwitterionic headgroup, a negative headgroup, a headgroup that is composed only from the negative phosphate group, or…

L’offeso. Tutela del dichiarante vulnerabile, sequenze dibattimentali, vittimizzazione secondaria, stress da processo: l’orizzonte-parametro del dann…

2017

Il contributo affronta l’incrocio tra dichiarante vulnerabile e vittimizzazione secondaria nel prisma delle fenomenologie riconducibili allo stress da processo: alla sostanziale irriparabilità ‘a valle’ dei danni da ascolto metodologicamente improprio o errato fa da contraltare l’esigenza, ‘a monte’, di prevenire o contenere i fenomeni di vittimizzazione secondaria attraverso una congrua valorizzazione di adeguati profili organizzativi, una opportuna circolazione di modelli di best practices nonché una più matura condivisione di background valoriali di segno deontologico.

"Prestar fede". Dichiaranti, credibilità, deontologie dell'esame incrociato: qualche spunto introduttivo

2009

La 'fides' è il fulcro di rotazione intorno al quale si sviluppa il nodo dei contributi narrativi nel processo penale: il metodo di elaborazione della prova rappresentativa punta, nella dialettica delle parti, a consentire l'emersione di dati utili affinché il giudice possa, in sede di valutazione del risultato di prova, formulare la propria diagnosi circa la credibilità del narrante e l'attendibilità della narrazione. La materia rimane, tuttavia, vischiosamente ancorata a trame alogiche: lo scritto (che riproduce l'intervento introduttivo di un incontro di studio) le tratteggia brevemente.

"Nuovi" fronti di debolezza del contraddittorio "per" la prova. Spunti problematici dalla Consulta e dalle fonti sovranazionali

2012

Multidimensional instruments with an integral approach to identify frailty in community-dwelling people: protocol for a systematic psychometric review

2019

IntroductionAn increasing number of investigations highlight the complex nature of frailty; therefore, the use of multidimensional assessment instruments could be useful in clinical decision-making. Frail people are found mainly in the community setting which is why this is the ideal environment for early screening and intervention. For this purpose, it is necessary to have valid, time-effective and easy-to-use frailty assessment instruments. The aim of this review is to critically appraise, compare and summarise the quality of the measurement properties of all multidimensional instruments with an integral approach to identify frailty in community-dwelling people.Methods and analysisMedline…

Ensuring the comparability of cross-national survey data on intimate partner violence against women: a cross-sectional, population-based study in the…

2020

Objectives To ensure the cross-national comparability of the set of questions addressing physical and sexual intimate partner violence against women (IPVAW) included in the European Union (EU) Agency for Fundamental Rights (FRA) survey. Once the measurement invariance of these measures is established, we aim to make appropriate and valid comparisons of the levels of physical and sexual IPVAW across the EU countries. Design Cross-sectional, population-based study. Participants Data were drawn from the survey conducted by the FRA on violence against women, including the responses of 42 002 adult women from the 28 countries of the EU. Main outcome measures The set of questions addressing lifet…

Career Adapt-Abilities Scale – Dual Career Form (CAAS-DC): psychometric properties and initial validation in high-school student-athletes

2016

Talented adolescent athletes attempting to sustain academic and vocational training alongside the increasing demands of their athletic career often encounter difficulties, including lower vocational readiness and the challenge of adapting to life after elite sport. Therefore, it is necessary to better understand the specific competencies that youth athletes can draw upon to successfully combine sport and education into a dual career pathway. Building on the existing Career Adapt-Abilities Scale [Savickas & Porfeli, (2012). Career adapt-abilities scale: Construction, reliability, and measurement equivalence across 13 countries. Journal of Vocational Behavior, 80(3), 661–673], we developed a …