Search Results - "Gatti, Carlo"

The Bologna-Barcelona axis between Criminal Law Dogmatics and Critical Sociology of punitive control. Hidden Continuities and Apparent Overcomings by Gatti, Carlo

“…This article aims to highlight the importance of the link between Bologna and Barcelona, consisting of an epistemic and methodological convergence in the…”
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Policing the poor through space: The fil rouge from criminal cartography to geospatial predictive policing by Gatti, Carlo

“…Recent years have witnessed an explosion of interest in predictive policing, with a clear opposition emerging between supporters and critics of its…”
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A Quantum‐Mechanical Map for Bonding and Properties in Solids by Raty, Jean‐Yves, Schumacher, Mathias, Golub, Pavlo, Deringer, Volker L., Gatti, Carlo, Wuttig, Matthias

“…A 2D map is created for solid‐state materials based on a quantum‐mechanical description of electron sharing and electron transfer. This map intuitively…”
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Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities by Saleh, Gabriele, Gatti, Carlo, Lo Presti, Leonardo

“…[Display omitted] ► The reduced density gradient (RDG) is used to study non-covalent interactions (NCIs). ► X-ray vs Independent Atom Model (IAM) charge…”
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Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities by Saleh, Gabriele, Gatti, Carlo, Lo Presti, Leonardo, Contreras-García, Julia

“…Non‐covalent interactions (NCI) define the rules underlying crystallisation, self‐assembly and drug–receptor docking processes. A novel NCI descriptor, based…”
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Metal-Metal Bond in the Light of Pauling's Rules by Levi, Elena, Aurbach, Doron, Gatti, Carlo

“…About 70 years ago, in the framework of his theory of chemical bonding, Pauling proposed an empirical correlation between the bond valences (or effective bond…”
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Spin Density Topology by Bruno, Giovanna, Macetti, Giovanni, Lo Presti, Leonardo, Gatti, Carlo

“…Despite its role in spin density functional theory and it being the basic observable for describing and understanding magnetic phenomena, few studies have…”
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Redox Potential and Crystal Chemistry of Hexanuclear Cluster Compounds by Levi, Elena, Aurbach, Doron, Gatti, Carlo

“…Most of TM6-cluster compounds (TM = transition metal) are soluble in polar solvents, in which the cluster units commonly remain intact, preserving the same…”
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Nine questions on energy decomposition analysis by Andrés, Juan, Ayers, Paul W., Boto, Roberto A., Carbó‐Dorca, Ramon, Chermette, Henry, Cioslowski, Jerzy, Contreras‐García, Julia, Cooper, David L., Frenking, Gernot, Gatti, Carlo, Heidar‐Zadeh, Farnaz, Joubert, Laurent, Martín Pendás, Ángel, Matito, Eduard, Mayer, István, Misquitta, Alston J., Mo, Yirong, Pilmé, Julien, Popelier, Paul L. A., Rahm, Martin, Ramos‐Cordoba, Eloy, Salvador, Pedro, Schwarz, W. H. Eugen, Shahbazian, Shant, Silvi, Bernard, Solà, Miquel, Szalewicz, Krzysztof, Tognetti, Vincent, Weinhold, Frank, Zins, Émilie‐Laure

“…The paper collects the answers of the authors to the following questions: Is the lack of precision in the definition of many chemical concepts one of the…”
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Halogen bond in separation science: A critical analysis across experimental and theoretical results by Peluso, Paola, Mamane, Victor, Dessì, Alessandro, Dallocchio, Roberto, Aubert, Emmanuel, Gatti, Carlo, Mangelings, Debby, Cossu, Sergio

“…•Critical analysis of halogen bond (XB) function in separation science.•Applications of XB in separations science.•Theoretical methods to study XB in…”
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Ionic high-pressure form of elemental boron by Ma, Yanzhang, Yu, Tony, Oganov, Artem R, Gatti, Carlo, Chen, Jiuhua, Kurakevych, Oleksandr O, Ma, Yanming, Solozhenko, Vladimir L, Glass, Colin W, Liu, Zhenxian

“…Boron is an element of fascinating chemical complexity. Controversies have shrouded this element since its discovery was announced in 1808: the new 'element'…”
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Quantum Crystallography: Current Developments and Future Perspectives by Genoni, Alessandro, Bučinský, Lukas, Claiser, Nicolas, Contreras‐García, Julia, Dittrich, Birger, Dominiak, Paulina M., Espinosa, Enrique, Gatti, Carlo, Giannozzi, Paolo, Gillet, Jean‐Michel, Jayatilaka, Dylan, Macchi, Piero, Madsen, Anders Ø., Massa, Lou, Matta, Chérif F., Merz, Kenneth M., Nakashima, Philip N. H., Ott, Holger, Ryde, Ulf, Schwarz, Karlheinz, Sierka, Marek, Grabowsky, Simon

“…Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal structures…”
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Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f -Electron Materials: The Case of Cesium Uranyl Chloride by Cossard, Alessandro, Casassa, Silvia, Gatti, Carlo, Desmarais, Jacques K, Erba, Alessandro

“…The chemistry of -electrons in lanthanide and actinide materials is yet to be fully rationalized. Quantum-mechanical simulations can provide useful…”
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NCImilano: an electron-density-based code for the study of noncovalent interactions by Saleh, Gabriele, Lo Presti, Leonardo, Gatti, Carlo, Ceresoli, Davide

“…NCImilano, a Fortran90 code for applying the reduced density gradient (RDG) descriptor to a real‐space study of noncovalent interactions, is presented. This…”
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Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4'-Bipyridine Derivatives by Gatti, Carlo, Dessì, Alessandro, Dallocchio, Roberto, Mamane, Victor, Cossu, Sergio, Weiss, Robin, Pale, Patrick, Aubert, Emmanuel, Peluso, Paola

“…Positive electrostatic potential ( ) values are often associated with σ- and π-holes, regions of lower electron density which can interact with electron-rich…”
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Stability of xenon oxides at high pressures by Zhu, Qiang, Jung, Daniel Y., Oganov, Artem R., Glass, Colin W., Gatti, Carlo, Lyakhov, Andriy O.

“…Xenon, which is quite inert under ambient conditions, may become reactive under pressure. The possibility of the formation of stable xenon oxides and silicates…”
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Bond Paths as Privileged Exchange Channels by Pendás, A. Martín, Francisco, Evelio, Blanco, Miguel A., Gatti, Carlo

“…Evidence that the bond paths of the quantum theory of atoms‐in‐molecules (QTAIM) signal preferred quantum‐mechanical exchange channels is presented. We show…”
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Expression and interactions of stereochemically active lone pairs and their relation to structural distortions and thermal conductivity by Tolborg, Kasper, Gatti, Carlo, Iversen, Bo B

“…In chemistry, stereochemically active lone pairs are typically described as an important non-bonding effect, and recent interest has centred on understanding…”
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Enantioseparation of 5,5'-Dibromo-2,2'-Dichloro-3-Selanyl-4,4'-Bipyridines on Polysaccharide-Based Chiral Stationary Phases: Exploring Chalcogen Bonds in Liquid-Phase Chromatography by Peluso, Paola, Dessì, Alessandro, Dallocchio, Roberto, Sechi, Barbara, Gatti, Carlo, Chankvetadze, Bezhan, Mamane, Victor, Weiss, Robin, Pale, Patrick, Aubert, Emmanuel, Cossu, Sergio

“…The chalcogen bond (ChB) is a noncovalent interaction based on electrophilic features of regions of electron charge density depletion (σ-holes) located on…”
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Testing the Concept of Hypervalency: Charge Density Analysis of K2SO4 by Schmøkel, Mette S, Cenedese, Simone, Overgaard, Jacob, Jørgensen, Mads R. V, Chen, Yu-Sheng, Gatti, Carlo, Stalke, Dietmar, Iversen, Bo B

“…One of the most basic concepts in chemical bonding theory is the octet rule, which was introduced by Lewis in 1916, but later challenged by Pauling to explain…”
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