A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties (English)
- New search for: Bultinck, Patrick
- New search for: Jayatilaka, Dylan
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- New search for: Bultinck, Patrick
- New search for: Jayatilaka, Dylan
- New search for: Cardenas, Carlos
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- Article (Journal) / Electronic Resource
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Title:A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
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- New search for: Elsevier B.V.
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Publication date:2014-06-23
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Size:6 pages
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Table of contents – Volume 1053
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Preface to the Special Issue on “Understanding structure and reactivity from topology and beyond”Pendás, Ángel Martín / Contreras-García, Julia et al. | 2015
- 2
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Six questions on topology in theoretical chemistryAyers, Paul L. / Boyd, Russell J. / Bultinck, Patrick / Caffarel, Michel / Carbó-Dorca, Ramon / Causá, Mauro / Cioslowski, Jerzy / Contreras-Garcia, Julia / Cooper, David L. / Coppens, Philip et al. | 2014
- 17
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Chemical structure and reactivity by means of quantum chemical topology analysisAndrés, Juan / Gracia, Lourdes / González-Navarrete, Patricio / Safont, Vicent S. et al. | 2014
- 31
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In search of an intrinsic chemical bondMorgenstern, Amanda / Wilson, Tim / Miorelli, Jonathan / Jones, Travis / Eberhart, M.E. et al. | 2014
- 38
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Scale-invariance of the topological equations of the density per particleBohórquez, Hugo J. et al. | 2014
- 44
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Relationships between charge density response functions, exchange holes and localized orbitalsMussard, Bastien / Ángyán, János G. et al. | 2014
- 53
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Energetics of non-covalent interactions from electron and energy density distributionsSaleh, Gabriele / Gatti, Carlo / Lo Presti, Leonardo et al. | 2014
- 60
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Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation density distributionsCukrowski, Ignacy / de Lange, Jurgens H. / Adeyinka, Adedapo S. / Mangondo, Paidamwoyo et al. | 2014
- 77
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An energy partition method based on localized molecular orbitalsFrancisco, Evelio / Costales, Aurora et al. | 2014
- 85
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Exploring the versatility of the g CH topological electronegativity estimatorFerro-Costas, David / Ramos-Berdullas, Nicolás / Mosquera, Ricardo A. et al. | 2014
- 90
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Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theoryChávez-Calvillo, Rodrigo / García-Revilla, Marco / Francisco, Evelio / Martín Pendás, Ángel / Rocha-Rinza, Tomás et al. | 2014
- 96
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Topological and AIM analyses beyond the Born–Oppenheimer paradigm: New opportunitiesGoli, Mohammad / Shahbazian, Shant et al. | 2014
- 106
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A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I propertiesBultinck, Patrick / Jayatilaka, Dylan / Cardenas, Carlos et al. | 2014
- 112
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Bond metallicity measuresAyers, Paul W. / Jenkins, Samantha et al. | 2014
- 123
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NCI analysis of the interaction cation⋯π in complexes with molecular bowls derived from fullereneGonzález-Veloso, Iván / Carrazana-García, Jorge A. / Josa, Daniela / Rodríguez-Otero, Jesús / Cabaleiro-Lago, Enrique M. et al. | 2014
- 130
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On the multiple BO bonding using the topological analysis of Electron Localisation Function (ELF)Mierzwa, Grzegorz / Gordon, Agnieszka J. / Latajka, Zdzislaw / Berski, Slawomir et al. | 2014
- 142
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A view of covalent and ionic bonding from Maximum Probability DomainsMenéndez, M. / Martín Pendás, A. / Braïda, B. / Savin, A. et al. | 2014
- 150
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Scrutinizing ion-π and ion-σ interactions using the noncovalent index and energy decomposition analysisAlonso, Mercedes / Pinter, Balazs / Woller, Tatiana / Geerlings, Paul / De Proft, Frank et al. | 2014
- 165
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The polarizability of organometallic bondsMacchi, Piero / Krawczuk, Anna et al. | 2014
- 173
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Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matricesFeixas, Ferran / Rodríguez-Mayorga, Mauricio / Matito, Eduard / Solà, Miquel et al. | 2014
- 180
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More insight in multiple bonding with valence bond theoryHendrickx, K. / Braida, B. / Bultinck, P. / Hiberty, P.C. et al. | 2014
- 189
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Why is the bond multiplicity in C2 so elusive?Cooper, David L. / Penotti, Fabio E. / Ponec, Robert et al. | 2014
- 195
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Structure and bonding in binuclear metal carbonyls. Classical paradigms vs. insights from modern theoretical calculationsPonec, Robert et al. | 2014
- 214
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Stilbene photoisomerization driving force as revealed by the topology of the electron density and QTAIM propertiesGutiérrez-Arzaluz, Luis / Rocha-Rinza, Tomás / Cortés-Guzmán, Fernando et al. | 2014
- 220
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Electron density analysis of aromatic complexes in excited electronic states: The benzene and naphthalene excimersJara-Cortés, Jesús / Rocha-Rinza, Tomás / Hernández-Trujillo, Jesús et al. | 2014
- 229
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Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compoundsBartashevich, Ekaterina / Troitskaya, Elena / Pendás, Ángel Martín / Tsirelson, Vladimir et al. | 2014
- 238
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Chemical bonding and surface interactions in Bi2Se3 and Bi4Se3Christian, Matthew S. / Whittleton, Sarah R. / Otero-de-la-Roza, Alberto / Johnson, Erin R. et al. | 2014
- 245
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Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy methodBindzus, Niels / Cargnoni, Fausto / Gatti, Carlo / Richter, Bo / Jensen, Torben R. / Takata, Masaki / Iversen, Bo B. et al. | 2014
- 254
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Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms studyYahia-Ouahmed, Meziane / Tognetti, Vincent / Joubert, Laurent et al. | 2014
- 263
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Resonance assisted electron transport in oligophenyl conductorsRamos-Berdullas, Nicolás / Ferro-Costas, David / Mandado, Marcos et al. | 2014
- 270
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Insights into some Diels–Alder cycloadditions via the electrostatic potential and the reaction force constantMurray, Jane S. / Yepes, Diana / Jaque, Pablo / Politzer, Peter et al. | 2014
- 281
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Intervalence charge transfer across noncovalent interactions on vinyl silyl bridged biferrocenyl compoundsMontero-Campillo, M. Merced / Bruña, Sonia / Cuadrado, Isabel / Mó, Otilia et al. | 2014
- 289
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Lewis acid–Lewis base interactions: From NFH3 +⋯NCH and NF4 +⋯NCH complexes to NFH3 +⋯(NCH)n and NF4 +⋯(NCH)n clustersGrabowski, Sławomir J. et al. | 2014
- 298
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Where does charge reside in amino acids? The effect of side-chain protonation state on the atomic charges of Asp, Glu, Lys, His and ArgHughes, Timothy J. / Popelier, Paul L.A. et al. | 2014
- 305
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Theoretical study of cyanophosphines: Pnicogen vs. dipole–dipole interactionsSánchez-Sanz, Goar / Trujillo, Cristina / Alkorta, Ibon / Elguero, José et al. | 2014
- 315
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Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defectsCausà, Mauro / D’Amore, Maddalena / Gentile, Francesco / Menendez, Marcos / Calatayud, Monica et al. | 2014
- 322
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The role of dispersion forces in metal-supported self-assembled monolayersBoto, Roberto A. / Contreras-García, J. / Calatayud, M. et al. | 2014
- 328
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Atomic energy analysis of cooperativity, anti-cooperativity, and non-cooperativity in small clusters of methanol, water, and formaldehydeAlbrecht, Laura / Boyd, Russell J. et al. | 2014
- 337
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Molecular graphs of , and (n =6–9) clusters from the density and the molecular electrostatic potentialGeudtner, Gerald / Domínguez-Soria, Victor Daniel / Calaminici, Patrizia / Köster, Andreas M. et al. | 2014
- IFC
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Editorial Board| 2014