2,050 research outputs found

    Accurate Quantum Chemical Free Energies at Affordable Cost

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    Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of the system is usually rather low. Here we introduce a new method that by combining metadynamics and free energy perturbation allows calculating accurate quantum chemical free energies for chemical reactions. To prove the effectiveness of this new approach we study the SN2 reaction of CH3F + Cl- → CH3Cl + F- in vacuo and solvated by water. Comparisons are made with harmonic transition-state theory to show how this method could provide accurate equilibrium and rate constants for complex systems

    Jarro e il teatro d'attore

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    Una e, forse, la più grande passione intellettuale di Giulio Piccini fu il teatro. Quarant’anni circa di attività critica, sulla base di una solida cultura umanistica e di una passione da erudita, porta Giulio Piccini (Jarro) ad affrontare, in varie forme (saggio storico, curatela di testi, appendice e cronaca su periodici, biografia, aneddotica) questioni e aspetti diversi della realtà teatrale a lui contemporanea. È il caso, soprattutto, delle appendici teatrali sui quotidiani (e in particolare sulla «Nazione» di Firenze) che raccolgono l’esperienza di Jarro come testimone diretto della scena e come protagonista vivace del dibattito a lui contemporaneo. Su queste, innanzitutto, si concentrano le pagine del saggio, al fine di individuare le principali linee della sua riflessione critica sull’attore, con uno sguardo attento al passato e una tensione propulsiva verso il futuro

    Dell' imprese pastorali /

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    Errata, recto of last leaf.Includes indexes.Signatures: *-3*⁶ A-2O⁶ 2P⁴ 2Q⁸ 2R-4G⁶ 4H⁴ 4I-5D⁶ a-d⁶ e⁴.Engraved frontispiece by Isabella Piccini. One hundred engraved emblems, incorporating Latin captions; nos. I-XI are signed in the plate: P.f.P.L., AP f.; nos. XXI-XXXI signed: f.P.P.L., P.f. Woodcut initials, tail-pieces.Landwehr, J. French, Italian, Spanish and Portuguese emblem books,Mode of access: Internet.Binding: modern heavy cream-colored paper. Author, title & date written on spine. Traces of red sprinkling on edges.Getty copy lacks 1st leaf with half title and port. of Labia on verso by Portius. See Landwehr

    Simboli predicabili : estratti da sacri evangeli che corrono nella quadragesima : delineati con morali, & eruditi discorsi /

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    Added engraved title-page by Isabella Piccini after Antonio Zanchi; portrait of the author by Piccini after Domenico Uberti. Includes a total of 87 engraved devices in both volumes; woodcut initials and tail-pieces.Title printed in red and black.Vol. 2 has imprint: Venetia : Appresso Nicolò Pezzana, 1696.In double columns; marginal notes.Errata: vol. 1, p. [42]; vol. 2, p. [19].Mode of access: Internet.Library's c.2 bound in old mottled calf; gilt title on spine; edges mottled brown; former owner's signature (defaced) on title-page.Library's c.1 bound in old vellum; ink title on spine; edges sprinkled red

    Lithological and structural guidance on speleogenesis in Spluga della Preta cave, Lessini Mountains (Veneto, Italy)

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    Spluga della Preta is one of the first caves in Italy to be well studied and described from a geological and morphological point of view. Eighty years after its first exploration a large amount of lithological and structural data has been collected in the whole karst system and detailed surface geological surveys were carried out. The step-like profile of the cave was initially considered as a consequence of base-level lowering stages related to the entrenchment of the nearby Adige River. In this work lithological guidance of the horizontal levels is demonstrated, considering only the deepest passages to be palaeo-phreatic. The main tectonic structures guide the oldest and inactive parts of the cave, developed mostly within weakly cohesive fault breccias, whereas the active streams are now deepened along secondary joints. Morphological analysis allows inference of a hypothesis concerning the speleogenetic evolution of the cave and its relationship with an upper perched aquifer hosted in the Cretaceous Maiolica Formation
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