Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally:
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Garching
MPQ
2001
|
| Edition: | Als Ms. des Autors gedr. |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Zugl.: München, Univ., Diss., 2001 |
| Physical Description: | II, 103 S. graph. Darst. : 30 cm |
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| 245 | 1 | 0 | |a Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally |c Lukas Kurtz. Max-Planck-Institut für Quantenoptik |
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| 300 | |a II, 103 S. |b graph. Darst. : 30 cm | ||
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| 500 | |a Zugl.: München, Univ., Diss., 2001 | ||
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Record in the Search Index
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| adam_text |
CONTENTS
INTRODUCTION
1
I
LOCAL
CHARACTERISTICS
OF
MOLECULAR
REACTION
SURFACES
5
1
NORMAL
MODE
ANALYSIS
OF
CYCLOHEXADIENE
7
1.1
THE
RINGOPENING
REACTION
.
7
1.2
NORMAL
MODE
ANALYSIS
-
THE
METHOD
.
9
1.3
RESULTS
AND
DISCUSSION
FOR
THE
RINGOPENING
.
18
2
NORMAL
MODE
ANALYSIS
OF
THE
PROTONTRANSFER
IN
2-(2
'
-HY
DROXYPHENYL)BENZOTHIAZOLE
29
2.1
THE
PROTON
TRANSFER
REACTION
-
EXPERIMENTAL
FINDINGS
.
30
2.2
THE
AB
INITIO
REACTION
SURFACE
.
33
2.3
RESULTS
AND
DISCUSSION
FOR
THE
PROTONTRANSFER
.
34
3
SUMMARY
AND
OUTLOOK
FOR
PART
I
41
II
EXTRACTING
REACTION
SURFACES
GLOBALLY
43
4
A
NOVEL
EXTRACTION
SCHEME
45
4.1
INTRODUCTION
.
45
4.2
THE
BASIC
INVERSION
PROCEDURE
AND
THE
MODEL
SYSTEMS
.
46
5
IMPROVED
REGULARIZATION
53
6
COMBINING
DISTINCT
SETS
OF
LABORATORY
DATA
63
6.1
OPTIMAL
COMBINATION
OF
EXPERIMENTAL
DATA
.
63
6.2
OTHER
COMBINATIONS
OF
DATA
.
68
6.3
THE
INFLUENCE
OF
NOISE
ON
THE
INVERSION
.
69
7
SUMMARY
AND
OUTLOOK
FOR
PART
II
73
CONCLUSION
77
A
SELECTED
NORMAL
MODES
OF
CYCLOHEXADIENE
AND
HEXATRIENE
79
B
PREPARATORY
ROTATIONS
83
C
OPTIMALITY
PROOF
87
D
OTHER
MEANS
OF
IMPROVING
THE
INVERSION
91
D.L
AVOIDING
PARTIAL
INTEGRATION
FOR
B(X)
.
91
D.2
SCALE
INVARIANCE
AND
SEARCH
FOR
REGULARIZATION
PARAMETERS
.
.
93
BIBLIOGRAPHY
97
II |
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| genre_facet | Hochschulschrift |
| id | DE-604.BV016975017 |
| illustrated | Illustrated |
| indexdate | 2024-08-14T00:59:44Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-010250949 |
| oclc_num | 76721222 |
| open_access_boolean | |
| owner | DE-12 DE-19 DE-BY-UBM |
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| physical | II, 103 S. graph. Darst. : 30 cm |
| publishDate | 2001 |
| publishDateSearch | 2001 |
| publishDateSort | 2001 |
| publisher | MPQ |
| record_format | marc |
| spelling | Kurtz, Lukas 1971- Verfasser (DE-588)123540291 aut Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally Lukas Kurtz. Max-Planck-Institut für Quantenoptik Als Ms. des Autors gedr. Garching MPQ 2001 II, 103 S. graph. Darst. : 30 cm txt rdacontent n rdamedia nc rdacarrier Zugl.: München, Univ., Diss., 2001 Inverses Problem (DE-588)4125161-1 gnd rswk-swf Normalkoordinatenanalyse (DE-588)4172028-3 gnd rswk-swf Potenzialhyperfläche (DE-588)4267440-2 gnd rswk-swf Chemische Reaktion (DE-588)4009853-9 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Chemische Reaktion (DE-588)4009853-9 s Potenzialhyperfläche (DE-588)4267440-2 s Normalkoordinatenanalyse (DE-588)4172028-3 s Inverses Problem (DE-588)4125161-1 s DE-604 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=010250949&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Kurtz, Lukas 1971- Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally Inverses Problem (DE-588)4125161-1 gnd Normalkoordinatenanalyse (DE-588)4172028-3 gnd Potenzialhyperfläche (DE-588)4267440-2 gnd Chemische Reaktion (DE-588)4009853-9 gnd |
| subject_GND | (DE-588)4125161-1 (DE-588)4172028-3 (DE-588)4267440-2 (DE-588)4009853-9 (DE-588)4113937-9 |
| title | Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally |
| title_auth | Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally |
| title_exact_search | Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally |
| title_full | Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally Lukas Kurtz. Max-Planck-Institut für Quantenoptik |
| title_fullStr | Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally Lukas Kurtz. Max-Planck-Institut für Quantenoptik |
| title_full_unstemmed | Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally Lukas Kurtz. Max-Planck-Institut für Quantenoptik |
| title_short | Direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally |
| title_sort | direct and inverse algorithms for characterizing molecular reaction surfaces locally and globally |
| topic | Inverses Problem (DE-588)4125161-1 gnd Normalkoordinatenanalyse (DE-588)4172028-3 gnd Potenzialhyperfläche (DE-588)4267440-2 gnd Chemische Reaktion (DE-588)4009853-9 gnd |
| topic_facet | Inverses Problem Normalkoordinatenanalyse Potenzialhyperfläche Chemische Reaktion Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=010250949&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT kurtzlukas directandinversealgorithmsforcharacterizingmolecularreactionsurfaceslocallyandglobally |