نتایج جستجو برای: solvation model
تعداد نتایج: 2108252 فیلتر نتایج به سال:
On 13 January 2012, the Italian vessel, Costa Concordia, wrecked offshore Giglio Island, along the coast of Tuscany (Italy). The ship partially sunk, lying on the starboard side on a 22° steep rocky seabed, making the stability conditions of the ship critically in danger of sliding, shifting and settling. The tilted position of the ship created also pernicious conditions for the divers involved...
This paper discusses for generating realistic network traffic for the emulated Internet [5]. For emulating entire of elements of the real Internet on our testbed, we have been trying on constructing emulated inter-AS network. In this paper, we explore the suitable traffic generator which is able to emulate the real Internet traffic in the testbed. However, the existing generators do not equip f...
Automated earthquake damage assessment from post-event only remotely sensed data is highly desirable, especially when new generation, Very High Resolution (VHR) spaceborne data is concerned, lacking extensive pre-event archives. Though, most damage assessment method either rely on human interpretation or on pre-post-event comparison. In this paper we illustrate some possible tracks for investig...
We assessed the relative merits of two approaches for including polarization effects in classical force fields for the sulfate anion. One of the approaches is the explicit shell model for atomic polarization and the other is an implicit dielectric continuum representation of the electronic polarization, wherein the polarizability density is spatially uniform. Both the solvation and ion associat...
We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the "D" stands for "density" to denote that the full solute electron density is used without defining partial atomic charges. "Continuum" denotes that the solvent is not represented explicitly but r...
This paper analyses the possibility of using a fifth passive satellite for endowing the Italian COSMO-SkyMed constellation with crossand along-track SAR interferometric capabilities, by using simultaneously flying and operating antennas. Fundamentals of developed models are described and potential space configurations are investigated, by considering both formations operating on the same orbita...
During the 2011 East Japan Earthquake and Tsunami Disaster, we had found a number of false information spread on Twitter, e.g., “The Cosmo Oil explosion causes toxic rain.” This paper extracts pieces of false information exhaustively from all the tweets within one week after the earthquake. Designing a set of linguistic patterns that correct false information, this paper proposes a method for d...
L Greco, R Romino, I Coto, N Di Cosmo, S Percopo, M Maglio, F Paparo, V Gasperi, M G Limongelli, R Cotichini, C D’Agate, N Tinto, L Sacchetti, R Tosi, M A Stazi . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ...
Continuum solvent calculations of pKas and reduction potentials usually entail the use of a thermodynamic cycle to express the reaction free energy in terms of gas phase energies and free energies of solvation. In this work, we present a systematic study comparing the solution phase free energy changes obtained in this manner with those directly computed within the SMD solvation model against a...
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