Holdings: Hybrid QM:QM methods for extended periodic systems

Hybrid QM:QM methods for extended periodic systems:

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Bibliographic Details
Main Author:	Alessio, Maristella (Author)
Format:	Thesis Book
Language:	English
Published:	Berlin 2018
Subjects:	Hochschulschrift
Online Access:	Inhaltsverzeichnis Inhaltsverzeichnis
Physical Description:	x, 143 Seiten Illustrationen, Diagramme (überwiegend farbig)

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MARC


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adam_text	CONTENTS 1. INTRODUCTION 1 1.1. M OTIVATION............................................................................ 1 1.2. SYSTEMS OF IN TE R E S T.............................................................. 5 1.2.1. MAGNESIUM O X ID E ................................................... 7 1.2.2. ZEOLITES .................................................................... 8 2. METHODS 11 2.1. QUANTUM MECHANICAL METHODS AND THE ELECTRON CORRELA TION PROBLEM ......................................................................... 11 2.2. HYBRID QM:QM POTENTIAL ENERGY SURFACES ....................... 15 2.3. ISSUES CONNECTED WITH THE GAUSSIAN BASIS SET EXPANSION . 20 2.3.1. COUNTERPOISE CORRECTION .......................................... 20 2.3.2. EXTRAPOLATION TO THE COMPLETE BASIS SET LIMIT . . . 21 2.4. MANY-BODY EXPANSION WITHIN THE EMBEDDING SCHEME . . . 22 2.5. IMPLEMENTATION IN THE MONALISA PROGRAM ......................... 24 2.6. COMPUTATIONAL P RO TO C O L...................................................... 26 2.7. ADSORPTION ENERGY AND ENERGY BARRIER ............................... 30 2.8. COMPARISON WITH EXPERIM ENT ............................................. 32 3. MOLECULAR DIMERS 35 3.1. MODELS AND COMPUTATION D ETAILS ....................................... 35 3.2. RESULTS AND DISCUSSION ........................................................ 36 3.2.1. HYDROGEN BONDED DIMERS ....................................... 36 3.2.2. BENZENE D IM E R ........................................................ 38 4. PROBE MOLECULES ON MGO(OOL) 41 4.1. MODELS AND COMPUTATION D ETAILS ....................................... 41 4.2. RESULTS AND DISCUSSION ........................................................ 48 4.2.1. CO ON MGO(OOL)...................................................... 48 4.2.2. CH4 AND C2H6 ON M GO(OOL) .................................. 61 5. METHANE, ETHANE AND PROPANE IN H-CHABAZITE 77 5.1. MODELS AND COMPUTATION D ETAILS........................................ 77 5.2. RESULTS AND DISCUSSION......................................................... 80 6. ADSORPTION AND REACTIONS IN H-ZSM-5 87 6.1. MODELS AND COMPUTATION D ETAILS........................................ 87 6.2. RESULTS AND DISCUSSION......................................................... 90 6.2.1. METHANOL AND ETHANOL IN H-ZMS-5.......................... 90 6.2.2. METHYLATION REACTIONS IN H-ZMS-5.......................... 96 7. CONCLUSIONS 105 BIBLIOGRAPHY 109 APPENDICES 129 A. COMPUTER TIME 129 B. FURTHER NUMERICAL DATA 131 ACKNOWLEDGMENTS 141 SELBSTSTAENDIGKEITSERKLAERUNG 143
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spelling	Alessio, Maristella Verfasser (DE-588)1184303142 aut Hybrid QM:QM methods for extended periodic systems von Frau Dipl. Chem. Maristella Alessio Hybrid QM : QM methods for extended periodic systems Berlin 2018 x, 143 Seiten Illustrationen, Diagramme (überwiegend farbig) txt rdacontent n rdamedia nc rdacarrier Dissertation Humboldt-Universität zu Berlin 2018 (DE-588)4113937-9 Hochschulschrift gnd-content B:DE-101 application/pdf http://d-nb.info/1175431176/04 Inhaltsverzeichnis DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=031336089&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis
spellingShingle	Alessio, Maristella Hybrid QM:QM methods for extended periodic systems
subject_GND	(DE-588)4113937-9
title	Hybrid QM:QM methods for extended periodic systems
title_alt	Hybrid QM : QM methods for extended periodic systems
title_auth	Hybrid QM:QM methods for extended periodic systems
title_exact_search	Hybrid QM:QM methods for extended periodic systems
title_full	Hybrid QM:QM methods for extended periodic systems von Frau Dipl. Chem. Maristella Alessio
title_fullStr	Hybrid QM:QM methods for extended periodic systems von Frau Dipl. Chem. Maristella Alessio
title_full_unstemmed	Hybrid QM:QM methods for extended periodic systems von Frau Dipl. Chem. Maristella Alessio
title_short	Hybrid QM:QM methods for extended periodic systems
title_sort	hybrid qm qm methods for extended periodic systems
topic_facet	Hochschulschrift
url	http://d-nb.info/1175431176/04 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=031336089&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
work_keys_str_mv	AT alessiomaristella hybridqmqmmethodsforextendedperiodicsystems

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