Transient Changes in Molecular Geometries and How to Model Them: Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment
Gespeichert in:
| 1. Verfasser: | |
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| Format: | Abschlussarbeit Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Cham [u.a.]
Springer International Publishing
2015
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| Schriftenreihe: | Springer Theses, Recognizing Outstanding Ph.D. Research
|
| Schlagworte: | |
| Online-Zugang: | FAW01 UBT01 Volltext Inhaltsverzeichnis Abstract |
| Beschreibung: | 1 Online-Ressource (XXXVIII, 146 p. 84 illus., 69 illus. in color) |
| ISBN: | 9783319187471 |
| DOI: | 10.1007/978-3-319-18747-1 |
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| 245 | 1 | 0 | |a Transient Changes in Molecular Geometries and How to Model Them |b Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment |c Asmus Ougaard Dohn |
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Datensatz im Suchindex
| _version_ | 1804174858920132608 |
|---|---|
| adam_text | TRANSIENT CHANGES IN MOLECULAR GEOMETRIES AND HOW TO MODEL THEM
/ DOHN, ASMUS OUGAARD
: 2015
TABLE OF CONTENTS / INHALTSVERZEICHNIS
INTRODUCTION AND BACKGROUND
TREATING RELATIVISTIC EFFECTS IN TRANSITION METAL COMPLEXES
X-RAY SCATTERING FROM PURELY CLASSICAL MD
DIRECT DYNAMIC SIMULATIONS OF IR2(DIMEN)4(2+).-DIRECTS DYNAMICS
SIMULATIONS OF THE RU=CO COMPLEX
SUMMARY
APPENDIX
DIESES SCHRIFTSTUECK WURDE MASCHINELL ERZEUGT.
TRANSIENT CHANGES IN MOLECULAR GEOMETRIES AND HOW TO MODEL THEM
/ DOHN, ASMUS OUGAARD
: 2015
ABSTRACT / INHALTSTEXT
THIS THESIS EXAMINES VARIOUS ASPECTS OF EXCESS EXCITATION ENERGY
DISSIPATION VIA DYNAMIC CHANGES IN MOLECULAR STRUCTURE, VIBRATIONAL
MODES AND SOLVATION. THE COMPUTATIONAL WORK IS CAREFULLY DESCRIBED AND
THE RESULTS ARE COMPARED TO EXPERIMENTAL DATA OBTAINED USING FEMTOSECOND
SPECTROSCOPY AND X-RAY SCATTERING. THE LEVEL OF AGREEMENT BETWEEN THEORY
AND EXPERIMENT IS IMPRESSIVE AND PROVIDES BOTH A CONVINCING VALIDATION
OF THE METHOD AND SIGNIFICANT NEW INSIGHTS INTO THE CHEMICAL DYNAMICS
AND MOLECULAR DETERMINANTS OF THE EXPERIMENTAL DATA. HENCE, THE METHOD
PRESENTED IN THE THESIS HAS THE POTENTIAL TO BECOME A VERY IMPORTANT
CONTRIBUTION TO THE RAPIDLY GROWING FIELD OF FEMTOSECOND X-RAY SCIENCE,
A TREND REFLECTED IN THE SEVERAL FREE-ELECTRON X-RAY LASERS (XFELS)
CURRENTLY BEING BUILT AROUND THE WORLD. LIGHT-INDUCED CHEMICAL
PROCESSES ARE ACCOMPANIED BY MOLECULAR MOTION OF ELECTRONS AND NUCLEI ON
THE FEMTOSECOND TIME SCALE. UNCOVERING THESE DYNAMICS IS CENTRAL TO OUR
UNDERSTANDING OF THE CHEMICAL REACTION ON A FUNDAMENTAL LEVEL. ASMUS
O. DOHN HAS IMPLEMENTED A HIGHLY EFFICIENT QM/MM DIRECT DYNAMICS METHOD
FOR PREDICTING THE SOLVATION DYNAMICS OF TRANSITION METAL COMPLEXES IN
SOLUTION
DIESES SCHRIFTSTUECK WURDE MASCHINELL ERZEUGT.
|
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| spelling | Dohn, Asmus Ougaard Verfasser aut Transient Changes in Molecular Geometries and How to Model Them Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment Asmus Ougaard Dohn Cham [u.a.] Springer International Publishing 2015 1 Online-Ressource (XXXVIII, 146 p. 84 illus., 69 illus. in color) txt rdacontent c rdamedia cr rdacarrier Springer Theses, Recognizing Outstanding Ph.D. Research Zugl.: Kongens Lyngby, Technical University of Denmark, Diss. Chemistry Spectroscopy Chemistry, Physical organic Theoretical and Computational Chemistry Spectroscopy/Spectrometry Physical Chemistry Chemie (DE-588)4113937-9 Hochschulschrift gnd-content Erscheint auch als Druckausgabe 978-3-319-18746-4 https://doi.org/10.1007/978-3-319-18747-1 Verlag Volltext Springer Fremddatenuebernahme application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028101549&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis Springer Fremddatenuebernahme application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028101549&sequence=000003&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA Abstract |
| spellingShingle | Dohn, Asmus Ougaard Transient Changes in Molecular Geometries and How to Model Them Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment Chemistry Spectroscopy Chemistry, Physical organic Theoretical and Computational Chemistry Spectroscopy/Spectrometry Physical Chemistry Chemie |
| subject_GND | (DE-588)4113937-9 |
| title | Transient Changes in Molecular Geometries and How to Model Them Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment |
| title_auth | Transient Changes in Molecular Geometries and How to Model Them Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment |
| title_exact_search | Transient Changes in Molecular Geometries and How to Model Them Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment |
| title_full | Transient Changes in Molecular Geometries and How to Model Them Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment Asmus Ougaard Dohn |
| title_fullStr | Transient Changes in Molecular Geometries and How to Model Them Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment Asmus Ougaard Dohn |
| title_full_unstemmed | Transient Changes in Molecular Geometries and How to Model Them Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment Asmus Ougaard Dohn |
| title_short | Transient Changes in Molecular Geometries and How to Model Them |
| title_sort | transient changes in molecular geometries and how to model them simulating chemical reactions of metal complexes in solution to explore dynamics solvation coherence and the link to experiment |
| title_sub | Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment |
| topic | Chemistry Spectroscopy Chemistry, Physical organic Theoretical and Computational Chemistry Spectroscopy/Spectrometry Physical Chemistry Chemie |
| topic_facet | Chemistry Spectroscopy Chemistry, Physical organic Theoretical and Computational Chemistry Spectroscopy/Spectrometry Physical Chemistry Chemie Hochschulschrift |
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