Chemical concepts from quantum mechanics University of Manchester, UK, 4 - 6 September 2006

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Veröffentlicht: Cambridge RSC Publ. 2007
Schriftenreihe:Faraday discussions 135
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Datensatz im Suchindex

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adam_text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|THE ROYAL SOCIETY OF CHEMISTRY 2006 FARADAY DISCUSS., 2007, 135 | 9 79 FORCES IN MOLECULES JESUS HERNANDEZ-TRUJILLO, FERNANDO CORTES-GUZMAN, DE-CHAI FANG AND RICHARD F. W. BADER 97 ON THE DEFINITION OF LOCAL SPIN IN RELATIVISTIC AND RIONRELATIVISTIC QUANTUM CHEMISTRY MARKUS REIHER 125 GENERAL DISCUSSION , 151 CALCULATION OF NEGATIVE ELECTRON AFFINITY AND AQUEOUS ANION HARDNESS USING KOHN-SHAM HOMO AND LUMO ENERGIES FRANK DE PROFT, NICK SABLON, DAVID J. TOZER AND PAUL GEERLINGS 161 THE PHYSICAL BASIS OF THE HARD/SOFT ACID/BASE PRINCIPLE PAUL W. AYERS 191 USE OF DFT-BASED REACTIVITY DESCRIPTORS FOR RATIONALIZING RADICAL ADDITION REACTIONS: APPLICABILITY AND DIFFICULTIES ASIT K. CHANDRA AND MINH THO NGUYEN 203 CARBORANES: CHEMICAL CONCEPTS DERIVED FROM THE AIM STUDY OF THE EXPERIMENTAL AND THEORETICAL ELECTRON DENSITY DISTRIBUTION FUNCTIONS I. V. GLUKHOV, K. A. LYSSENKO, A. A. KORLYUKOV AND M. YU. ANTIPIN 217 ON THE ACCURATE ESTIMATION OF INTERMOLECULAR INTERACTIONS AND CHARGE TRANSFER: THE CASE OF TTF-CA PILAR GARCIA, SLIMANE DAHAOUI, CLAUDINE KATAN, MOHAMED SOUHASSOU AND CLAUDE LECOMTE 237 GENERAL DISCUSSION 261 THE PHYSICAL ORIGIN OF LARGE COVALENT-IONIC RESONANCE ENERGIES IN SOME TWO-ELECTRON BONDS PHILIPPE C. HIBERTY, ROMAIN RAMOZZI, LINGCHUN SONG, WEI WU AND SASON SHAIK 273 QUANTIFYING RESONANCE THROUGH A LEWIS VALENCE BOND APPROACH: APPLICATION TO HALOALLYL AND CARBONYL CATIONS MATHIEU LINARES, STEPHANE HUMBEL AND BENOIT BRAI DA 285 THE UNUSUAL ELECTRONIC MECHANISM OF THE [1,5] HYDROGEN SHIFT IN (Z)-L,3-PENTADIENE PREDICTED BY MODERN VALENCE BOND THEORY PETER B. KARADAKOV, J. GRANT HILL AND DAVID L. COOPER 299 ON THE INTERPRETATION OF VALENCE BOND WAVEFUNCTIONS REMCO W. A. HAVENITH, JOOP H. VAN LENTHE, LEONARDUS W. JENNESKENS AND JEROEN J. ENGELBERTS 309 CURRENT-DENSITY MAPS AS PROBES OF AROMATICITY: GLOBAL AND CLAR N RING CURRENTS IN TOTALLY RESONANT POLYCYCLIC AROMATIC HYDROCARBONS ERICH STEINER, PATRICK W. FOWLER, ALESSANDRO SONCINI AND LEONARDUS W. JENNESKENS 325 ELECTRON SHARING INDEXES AT THE CORRELATED LEVEL. APPLICATION TO AROMATICITY CALCULATIONS EDUARD MATITO, MIQUEL SOLA, PEDRO SALVADOR AND MIQUEL DURAN 347 CRITICAL ANALYSIS OF THE LOCAL AROMATICITY CONCEPT IN POLYAROMATIC HYDROCARBONS PATRICK BULTINCK 367 GENERAL DISCUSSION 403 DIRECT ESTIMATE OF CONJUGATION AND AROMATICITY IN CYCLIC COMPOUNDS WITH THE EDA METHOD ISRAEL FERNANDEZ AND GERNOT FRENKING 423** CHARGE TRANSFER, CHEMICAL POTENTIALS, AND THE NATURE OF FUNCTIONAL GROUPS: ANSWERS FROM QUANTUM CHEMICAL TOPOLOGY A. MARTIN PENDAS, E. FRANCISCO AND M. A. BLANCO 439 ENERGY PARTITIONING SCHEMES: A DILEMMA I. MAYER THIS JOURNAL IS THE ROYAL SOCIETY OF CHEMISTRY 2006 FARADAY DISCUSS., 2007, 135 | 11 451 HIGHLY POLAR BONDS AND THE MEANING OF COVALENCY AND IONICITY*STRUCTURE AND BONDING OF ALKALI METAL HYDRIDE OLIGOMERS F. MATTHIAS BICKELHAUPT, MIQUEL SOLA AND CELIA FONSECA GUERRA 469 THE DITHIOLENE LIGAND* INNOCENT OR NON-INNOCENT ? A THEORETICAL AND EXPERIMENTAL STUDY OF SOME COBALT-DITHIOLENE COMPLEXES GANGA PERIYASAMY, NEIL A. BURTON, IAN H. HILLIER, MARK A. VINCENT, HELEN DISLEY, JONATHAN MCMASTER AND C. DAVID GARNER 489 GENERAL DISCUSSION CONCLUDING REMARKS 503 CONCLUDING REMARKS BRIAN T. SUTCLIFFE ADDITIONAL INFORMATION 507 POSTER TITLES 511 LIST OF PARTICIPANTS 513 INDEX OF CONTRIBUTORS 12 | FARADAY DISCUSS., 2007, 135 THIS JOURNAL IS THE ROYAL SOCIETY OF CHEMISTRY 2006
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spellingShingle Chemical concepts from quantum mechanics University of Manchester, UK, 4 - 6 September 2006
Faraday discussions
Chemistry Techniques, Analytical Congresses
Mechanics Congresses
Quantum Theory Congresses
Quantum chemistry
Quantenfeldtheorie (DE-588)4047984-5 gnd
Valenztheorie Chemie (DE-588)4187351-8 gnd
Hochauflösendes Verfahren (DE-588)4287503-1 gnd
Kristallographie (DE-588)4033217-2 gnd
Topologie (DE-588)4060425-1 gnd
Dichtefunktionalformalismus (DE-588)4258514-4 gnd
MO-Theorie (DE-588)4170580-4 gnd
subject_GND (DE-588)4047984-5
(DE-588)4187351-8
(DE-588)4287503-1
(DE-588)4033217-2
(DE-588)4060425-1
(DE-588)4258514-4
(DE-588)4170580-4
(DE-588)1071861417
title Chemical concepts from quantum mechanics University of Manchester, UK, 4 - 6 September 2006
title_auth Chemical concepts from quantum mechanics University of Manchester, UK, 4 - 6 September 2006
title_exact_search Chemical concepts from quantum mechanics University of Manchester, UK, 4 - 6 September 2006
title_full Chemical concepts from quantum mechanics University of Manchester, UK, 4 - 6 September 2006
title_fullStr Chemical concepts from quantum mechanics University of Manchester, UK, 4 - 6 September 2006
title_full_unstemmed Chemical concepts from quantum mechanics University of Manchester, UK, 4 - 6 September 2006
title_short Chemical concepts from quantum mechanics
title_sort chemical concepts from quantum mechanics university of manchester uk 4 6 september 2006
title_sub University of Manchester, UK, 4 - 6 September 2006
topic Chemistry Techniques, Analytical Congresses
Mechanics Congresses
Quantum Theory Congresses
Quantum chemistry
Quantenfeldtheorie (DE-588)4047984-5 gnd
Valenztheorie Chemie (DE-588)4187351-8 gnd
Hochauflösendes Verfahren (DE-588)4287503-1 gnd
Kristallographie (DE-588)4033217-2 gnd
Topologie (DE-588)4060425-1 gnd
Dichtefunktionalformalismus (DE-588)4258514-4 gnd
MO-Theorie (DE-588)4170580-4 gnd
topic_facet Chemistry Techniques, Analytical Congresses
Mechanics Congresses
Quantum Theory Congresses
Quantum chemistry
Quantenfeldtheorie
Valenztheorie Chemie
Hochauflösendes Verfahren
Kristallographie
Topologie
Dichtefunktionalformalismus
MO-Theorie
Konferenzschrift 2007 Manchester
url http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015058381&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
volume_link (DE-604)BV009531045