σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules (English)
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In:
Journal of computational chemistry
;
28
, 1
; 302-309
;
2007
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ISSN:
- Article (Journal) / Print
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Title:σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules
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Contributors:
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Published in:Journal of computational chemistry ; 28, 1 ; 302-309
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Publisher:
- New search for: Wiley
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Place of publication:New York, NY
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Publication date:2007
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 770/3155/3600
- New search for: 35.05 / 35.05
- Further information on Basic classification
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Keywords:
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Classification:
Local classification TIB: 770/3155/3600 BKL: 35.05 / 35.05 Mathematische Chemie, chemische Statistik -
Source:
Table of contents – Volume 28, Issue 1
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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ForewordFrenking, Gernot / Shaik, Sason et al. | 2007
- 4
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Chemical bonding: From Lewis to atoms in moleculesBader, R. F. W. / Hernández‐Trujillo, J. / Cortés‐Guzmán, F. et al. | 2007
- 15
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Unicorns in the world of chemical bonding modelsFrenking, Gernot / Krapp, Andreas et al. | 2007
- 25
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What I like about Hückel theoryKutzelnigg, Werner et al. | 2007
- 25
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What I like about Hückel theoryFNR HREF="fn1">FN ID="fn1"> This paper is based on a lecture given at the University of Marburg at the occasion of Erich Hückel's 100th birthday 1996.Kutzelnigg, Werner et al. | 2007
- 25
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What I like about Huckel theoryKutzelnigg, W. et al. | 2007
- 35
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Bond electron pair: Its relevance and analysis from the quantum chemistry point of viewMalrieu, Jean‐Paul / Guihéry, Nathalie / Calzado, Carmen jiménez / Angeli, Celestino et al. | 2007
- 51
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The Lewis legacy: The chemical bond—A territory and heartland of chemistryShaik, Sason et al. | 2007
- 62
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In between worlds: G.N. Lewis, the shared pair bond and its multifarious contextsSimões, Ana et al. | 2007
- 73
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Valence bond theory for chemical dynamicsTruhlar, Donald G. et al. | 2007
- 87
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Gilbert N. Lewis and the chemical bond: The electron pair and the octet rule from 1916 to the present dayGillespie, R. J. / Robinson, E. A. et al. | 2007
- 98
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Working tools for theoretical chemistry: Polanyi, eyring, and debates over the “semiempirical method”Nye, Mary Jo et al. | 2007
- 109
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Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holesPonec, Robert / Chaves, Joaquin et al. | 2007
- 117
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Electronic structure of CO—An exercise in modern chemical bonding theoryFrenking, Gernot / Loschen, Christoph / Krapp, Andreas / Fau, Stefan / Strauss, Steven H. et al. | 2007
- 127
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QTAIM n‐center delocalization indices as descriptors of aromaticity in mono and poly heterocyclesMandado, Marcos / González‐Moa, María J. / Mosquera, Ricardo A. et al. | 2007
- 137
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A survey of recent developments in ab initio valence bond theoryHiberty, Philippe C. / Shaik, Sason et al. | 2007
- 137
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A survey of recent developments in ab initio valence bond theoryFNR HREF="fn1">FN ID="fn1">Dedicated to Professor Warren J. Hehre, a pioneer in quantum chemistry.Hiberty, Philippe C. et al. | 2007
- 152
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Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approachBultinck, Patrick / Ponec, Robert / Carbó‐Dorca, Ramon et al. | 2007
- 161
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Chemical fragments in real space: Definitions, properties, and energetic decompositionsPendás, A. Martín / Blanco, M. A. / Francisco, E. et al. | 2007
- 185
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A valence bond study of the dioxygen moleculeSu, Peifeng / Song, Lingchun / Wu, Wei / Hiberty, Philippe C. / Shaik, Sason et al. | 2007
- 198
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Valence and extra‐valence orbitals in main group and transition metal bondingLandis, C. R. / Weinhold, F. et al. | 2007
- 204
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Bond order and valence indices: A personal accountMayer, I. et al. | 2007
- 222
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Pair interaction energy decomposition analysisFedorov, Dmitri G. / Kitaura, Kazuo et al. | 2007
- 238
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Covalent versus ionic bonding in alkalimetal fluoride oligomersBickelhaupt, F. M. / Solà, M. / Guerra, C. Fonseca et al. | 2007
- 251
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Comprehensive analysis of chemical bonding in boron clustersZubarev, Dmitry Yu. / Boldyrev, Alexander I. et al. | 2007
- 269
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Diffuse functions in natural bond orbital analysisGoodman, Lionel / Sauers, Ronald R. et al. | 2007
- 276
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Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimerSlipchenko, Lyudmila V. / Gordon, Mark S. et al. | 2007
- 292
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Atom–atom partitioning of total (super)molecular energy: The hidden terms of classical force fieldsRafat, M. / Popelier, P. L. A. et al. | 2007
- 302
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and p contributions to the induced magnetic field: Indicators for the mobility of electrons in moleculesHeine, T. / Islas, R. / Merino, G. et al. | 2007
- 302
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σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in moleculesHeine, Thomas / Islas, Rafael / Merino, Gabriel et al. | 2007
- 310
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Electronic structure and bonding studies on triple‐decker sandwich complexes with a P6 middle ringRani, Dandamudi Usha / Prasad, Dasari L. V. K. / Nixon, John F. / Jemmis, Eluvathingal D. et al. | 2007
- 320
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The role of radial nodes of atomic orbitals for chemical bonding and the periodic tableKaupp, Martin et al. | 2007
- 326
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The origin of the two‐electron/four‐centers CC bond in π‐TCNE22− dimers: Electrostatic or dispersion?García‐Yoldi, Iñigo / Mota, Fernando / Novoa, Juan J. et al. | 2007
- 326
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The origin of the two-electron/four-centers C C bond in p-TCNE22- dimers: Electrostatic or dispersion?Garcia-Yoldi, I. / Mota, F. / Novoa, J. J. et al. | 2007
- 335
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Towards design of the smallest planar tetracoordinate carbon and boron systemsSateesh, B. / Srinivas Reddy, A. / Narahari Sastry, G. et al. | 2007
- 344
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The existence of secondary orbital interactionsWannere, Chaitanya S. / Paul, Ankan / Herges, Rainer / Houk, K. N. / Schaefer, Henry F. III / Von Ragué Schleyer, Paul et al. | 2007
- 362
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Recent advances in planar tetracoordinate carbon chemistryMerino, Gabriel / Méndez‐Rojas, Miguel A. / Vela, Alberto / Heine, Thomas et al. | 2007
- 373
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Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactionsAlabugin, Igor V. / Manoharan, Mariappan et al. | 2007
- 391
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Why does electron sharing lead to covalent bonding? A variational analysisRuedenberg, Klaus / Schmidt, Michael W. et al. | 2007
- 411
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Toward a physical understanding of electron-sharing two-center bonds. I. General aspectsFNR HREF="fn1"> FN ID="fn1"> Contribution to the Journal of Computational Chemistry, special issue on the 90th anniversary of Chemical Bonding, editors G. Frenking and S. ShaikBitter, T. et al. | 2007
- 411
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Toward a physical understanding of electron‐sharing two‐center bonds. I. General aspectsBitter, T. / Ruedenberg, K. / Schwarz, W. H. E. et al. | 2007
- 423
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Electronic reorganization: Origin of sigma trans promotion effectKhoroshun, Dmitry V. / Musaev, Djamaladdin G. / Morokuma, Keiji et al. | 2007
- 442
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Maximum probability domains from Quantum Monte Carlo calculationsFNR HREF="fn1">FN ID="fn1"> Dedicated to Professor Hans Georg von Schnering for his 75th birthday.Scemama, Anthony et al. | 2007
- 442
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Maximum probability domains from Quantum Monte Carlo calculationsScemama, Anthony / Caffarel, Michel / Savin, Andreas et al. | 2007
- 455
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How resonance assists hydrogen bonding interactions: An energy decomposition analysisBeck, John Frederick / Mo, Yirong et al. | 2007