Theoretical and Computational Chemistry:
Gespeichert in:
| Weitere Verfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin ; Boston
De Gruyter
[2021]
|
| Schlagworte: | |
| Online-Zugang: | https://www.degruyter.com/books/9783110678154 Inhaltsverzeichnis |
| Beschreibung: | XII, 258 Seiten Illustrationen, Diagramme 24 cm x 17 cm |
| ISBN: | 3110678152 9783110678154 |
Internformat
MARC
| LEADER | 00000nam a22000008c 4500 | ||
|---|---|---|---|
| 001 | BV047135114 | ||
| 003 | DE-604 | ||
| 005 | 20210604 | ||
| 007 | t | ||
| 008 | 210210s2021 gw a||| |||| 00||| eng d | ||
| 015 | |a 20,N37 |2 dnb | ||
| 016 | 7 | |a 1216960348 |2 DE-101 | |
| 020 | |a 3110678152 |9 3-11-067815-2 | ||
| 020 | |a 9783110678154 |c hbk: EUR 149.95 (DE) (freier Preis), EUR 149.95 (AT) (freier Preis) |9 978-3-11-067815-4 | ||
| 024 | 3 | |a 9783110678154 | |
| 035 | |a (OCoLC)1256408833 | ||
| 035 | |a (DE-599)DNB1216960348 | ||
| 040 | |a DE-604 |b ger |e rda | ||
| 041 | 0 | |a eng | |
| 044 | |a gw |c XA-DE-BE | ||
| 049 | |a DE-29T | ||
| 084 | |a 660 |2 sdnb | ||
| 245 | 1 | 0 | |a Theoretical and Computational Chemistry |c edited by Iwona Gulaczyk and Bartosz Tylkowski |
| 264 | 1 | |a Berlin ; Boston |b De Gruyter |c [2021] | |
| 300 | |a XII, 258 Seiten |b Illustrationen, Diagramme |c 24 cm x 17 cm | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 650 | 0 | 7 | |a Theoretische Chemie |0 (DE-588)4185098-1 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Computational chemistry |0 (DE-588)4290091-8 |2 gnd |9 rswk-swf |
| 655 | 7 | |0 (DE-588)4143413-4 |a Aufsatzsammlung |2 gnd-content | |
| 689 | 0 | 0 | |a Theoretische Chemie |0 (DE-588)4185098-1 |D s |
| 689 | 0 | |5 DE-604 | |
| 689 | 1 | 0 | |a Computational chemistry |0 (DE-588)4290091-8 |D s |
| 689 | 1 | |5 DE-604 | |
| 700 | 1 | |a Gulaczyk, Iwona |4 edt | |
| 700 | 1 | |a Tylkowski, Bartosz |0 (DE-588)1097289567 |4 edt | |
| 710 | 2 | |a Walter de Gruyter GmbH & Co. KG |0 (DE-588)10095502-2 |4 pbl | |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe, PDF |z 978-3-11-067821-5 |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe, EPUB |z 978-3-11-067828-4 |
| 856 | 4 | 2 | |m X:MVB |u https://www.degruyter.com/books/9783110678154 |
| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=032541147&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-032541147 | ||
Datensatz im Suchindex
| _version_ | 1804182189729906688 |
|---|---|
| adam_text | CONTENTS
PREFACE
-
V
LIST
OF
CONTRIBUTING
AUTHORS
-
XI
ZBIGNIEW
DUTKIEWICZ
1
COMPUTATIONAL
METHODS
FOR
CALCULATION
OF
PROTEIN-LIGAND
BINDING
AFFINITIES
IN
STRUCTURE-BASED
DRUG
DESIGN
-
1
1.1
1.1.1
1.2
INTRODUCTION
-
1
COMPONENTS
OF
BINDING
FREE
ENERGY
-
3
COMPUTATIONAL
CHEMISTRY
METHODS
IN
BINDING
AFFINITY
CALCULATIONS
-
6
1.2.1
1.2.2
1.3
1.3.1
1.3.2
1.4
1.4.1
1.4.2
1.4.3
1.4.4
1.4.5
1.4.6
1.4.7
1.5
MOLECULAR
MECHANICS
-
6
QUANTUM-MECHANICS
METHODS
-
7
VIRTUAL
SCREENING
----
10
CLASSICAL
SFS
-
11
QM
SCORING
FUNCTIONS
-
12
RESCORING
OF
DOCKED
LIGANDS
AND
LEAD
OPTIMIZATION
-
14
SINGLE-STRUCTURE
APPROACHES
----
14
QM/MM
METHODS
----
14
LINEAR-SCALING
METHODS
----
15
FRAGMENTATION
METHODS
-
15
FULLY
QUANTUM
MECHANICAL
-
16
END-POINT
APPROACHES
-
16
FEP
APPROACHES
-
22
CONCLUSIONS
-
26
REFERENCES
-
26
HA
VINH
LAM
NGUYEN
AND
ISABELLE
KLEINER
2
UNDERSTANDING
(COUPLED)
LARGE
AMPLITUDE
MOTIONS:
THE
INTERPLAY
OF
MICROWAVE
SPECTROSCOPY,
SPECTRAL
MODELING,
AND
QUANTUM
CHEMISTRY
-
41
2.1
2.2
2.2.1
INTRODUCTION
-
41
SPECTROMETER
TECHNOLOGY
----
45
RESONATOR-BASED
MOLECULAR
JET
FTMW
(2
-
40
GHZ)
SPECTROMETERS:
HIGH
RESOLUTION
AND
SENSITIVITY
BUT
TIME
CONSUMING
FOR
SURVEY
SPECTRA
-
45
2.2.2
CHIRPED-PULSE
MOLECULAR
JET
FTMW
SPECTROMETERS:
HOWTO
REDUCE
THE
TIME
REQUIREMENTS
FOR
SURVEY
SPECTRA?
----
46
2.3
2.3.1
QUANTUM
CHEMICAL
CALCULATIONS
-
47
GEOMETRY
OPTIMIZATIONS:
HOW
TO
START?
-
48
VIII
-
CONTENTS
2.3.2
2.3.3
2.3.4
2.4
2.4.1
2.4.2
2.4.3
METHOD
CHOICE:
BE
CAREFUL.
DISCREPANCY!
-
48
BASIS
SET
CHOICE:
MAKE
A
LOT
OF
TESTS...
----
50
ESTIMATION
OF
THE
TORSIONAL
BARRIERS:
STILL
CHALLENGING
----
51
A
SMALL
HISTORICAL
PERSPECTIVE
ON
LARGE
AMPLITUDE
MOTIONS
-
51
INTERNAL
ROTATION
----
52
INVERSION
TUNNELING
----
56
INTERACTION
OF
INTERNAL
ROTATION(S)
WITH
TUNNELING
MOTION(S):
FROM
ROTATION
WAGGING
TO
HYDROGEN
TRANSFER
----
56
2.5
2.5.1
SPECTRAL
MODELING
----
57
GLOBAL
FITS
OF
ROTATIONAL
SPECTRA
WITH
LAMS:
THE
WAY
TO
ACHIEVE
STANDARD
DEVIATIONS
WITHIN
EXPERIMENTAL
ACCURACY
----
57
2.5.2
2.6
SEPARATE
FITS
OF
LAM
SPECIES:
QUICK
CHECK
OF
THE
ASSIGNMENTS
----
61
VARIETY
OF
LARGE
AMPLITUDE
MOTIONS
IN
MOLECULES
AND
THEIR
APPLICATIONS
----
65
2.6.1
2.6.2
CHALLENGES
IN
INTERNAL
ROTATION
PROBLEMS:
SOME
EXAMPLES
-
65
SENSING
THE
MOLECULAR
CONFORMATIONS
OF
NATURAL
SUBSTANCES
BY
INTERNAL
ROTORS
----
69
2.6.3
2.6.4
2.7
COUPLED
INTERNAL
ROTATIONS
----
72
INVERSION
TUNNELING
----
75
CONCLUSIONS
----
76
REFERENCES
-
78
IWONA
GULACZYK
AND
MAREK
KR^GLEWSKI
3
FLOPPY
MOLECULES
-
THEIR
INTERNAL
DYNAMICS,
SPECTROSCOPY
AND
APPLICATIONS
-
93
3.1
3.2
3.2.1
3.2.2
3.3
3.4
3.5
3.5.1
3.5.2
3.6
INTRODUCTION
----
93
LARGE
AMPLITUDE
VIBRATIONS
(LAVS)----
94
THEORIES
INVOLVING
LAVS
----
95
TYPES
OF
LARGE
AMPLITUDE
VIBRATIONS
----
99
PERMUTATION-INVERSION
GROUP
THEORY
----
105
ROVIBRATIONAL
HAMILTONIAN
FOR
A
FLOPPY
MOLECULE
-
107
HYDRAZINE
MOLECULE
----
110
EXPLICIT
ROVIBRATIONAL
HAMILTONIAN
FOR
HYDRAZINE
-
113
EFFECTIVE
ROVIBRATIONAL
HAMILTONIAN
FOR
HYDRAZINE
-
118
FLOPPY
MOLECULES
APPLICATIONS
-
125
REFERENCES
-
127
DONATA
PLUSKOTA-KARWATKA
AND
MARCIN
HOFFMANN
4
4.1
4.2
4.3
COMPUTATIONAL
STUDIES
ON
STATINS
PHOTOACTIVITY
-
135
INTRODUCTION
----
135
PHOTOCHEMISTRY
OF
ROSUVASTATIN
AND
PITAVASTATIN
-
137
PHOTOCHEMISTRY
OF
FLUVASTATIN
-
142
CONTENTS
-
IX
4.4
PHOTOCHEMISTRY
OF
ATORVASTATIN
-
146
4.5
EFFECT
OF
PH
----
151
4.6
SUMMARY
AND
CONCLUSIONS
----
154
REFERENCES
-
155
MACIEJ
STASZAK
5
ARTIFICIAL
INTELLIGENCE
IN
THE
MODELING
OF
CHEMICAL
REACTIONS
KINETICS
-
159
5.1
CONCISE
AND
BRIEF
DESCRIPTION
OF
THE
ARTIFICIAL
INTELLIGENCE
METHODS
----
159
5.2
KINETICS
OF
CHEMICAL
REACTIONS
IN
INDUSTRIAL
APPLICATIONS
-
162
5.3
REASONS
FOR
ARTIFICIAL
INTELLIGENCE
MODELS
USE
IN
CHEMICAL
KINETICS
-
163
5.4
SELECTION
OF
RECENT
PAPERS
ON
ARTIFICIAL
INTELLIGENCE
METHODS
IN
PREDICTION
OF
KINETICS
OF
VARIOUS
CHEMICAL
PROCESSES
-
165
5.4.1
NEURAL
NETWORK
TRAINING
WITH
ARRHENIUS
KINETICS
FOR
EQUILIBRIUM
REACTIONS
-
165
5.4.2
CATALYTIC
CRACKING
-
166
5.4.3
PHOTOCHEMICAL
REACTIONS
----
168
5.4.4
LAMINAR
AND
TURBULENT
COMBUSTION
MODELING
-----
170
5.4.5
ENZYMATIC
REACTION
KINETICS
-
172
5.4.6
DEEP
LEARNING
BASED
ON
QUANTUM
MODELING
OF
CHEMICAL
REACTIONS
PATHS
-
173
5.4.7
COUPLING
MICROSCALE
KINETICS
AND
MACROSCALE
CHEMISTRY
USING
AL
RANDOM
FOREST
ALGORITHMS,
CATALYSIS
ON
RU0
2
(110)
SURFACE
----
175
5.4.8
HYDROGEN
OXIDATION
-
176
5.5
SUMMARY
-
178
REFERENCES
-
179
MAGDALENA
OLKIEWICZ,
BARTOSZ
TYLKOWSKI,
JOSEP
M.
MONTORNES,
RICARD
GARCIA-VALLS
AND
IWONA
GULACZYK
6
MODELLING
OF
ENZYME
KINETICS:
CELLULOSE
ENZYMATIC
HYDROLYSIS
CASE
-
181
6.1
INTRODUCTION
-
181
6.2
MODELLING
OF
ENZYME
KINETICS
-----
183
6.2.1
THE
MICHAELIS-MENTEN
KINETIC
-
183
6.2.2
MODELLING
OVER
THE
YEARS
-
185
6.2.3
CLASSIFICATION
OF
MODELS
-
186
6.3
MODELLING
OF
CELLULOSE
ENZYMATIC
HYDROLYSIS
-
188
6.3.1
CELLULOSE
HYDROLYSIS
-
188
6.3.2
MODEL
EXAMPLES
USED
IN
CELLULOSE
HYDROLYSIS
----
191
X
-
CONTENTS
6.4
INDUSTRIAL
APPLICATIONS
----
195
6.5
CONCLUSIONS
----
198
REFERENCES
----
200
FRANCIS
M.
GAITHO,
GENENE
T.
MOLA
AND
GIUSEPPE
PELLICANE
7
COMPUTATIONAL
APPROACH
TO
THE
STUDY
OF
MORPHOLOGICAL
PROPERTIES
OF
POLYMER/FULLERENE
BLENDS
IN
PHOTOVOLTAICS
-
205
7.1
INTRODUCTION
----
205
7.2
COMPUTATIONAL
MODELS
FOR
POLYMER
BLENDS
IN
BHJ
PCS
----
209
7.2.1
COURSE-GRAINED
MODEL
-----
209
7.2.2
THE
BEAD-SPRING
MODEL
-----
210
7.2.3
PROCESS-DEVICE
MODEL
-----
214
7.3
IMPORTANCE
OF
MORPHOLOGICAL
PROPERTIES
IN
THE
DEVELOPMENT
OF
BHJ
PCS
----
215
7.4
PAST,
CURRENT
AND
FUTURE
TRENDS
IN
THE
APPLICATION
OF
POLYMER
INTERFACES
IN
BHJ
PCS
----
216
7.4.1
CONJUGATED
POLYMERS
USED
IN
BHJ
PCS
-----
216
7.4.2
INVERTED
STRUCTURE
BHJ
PCS
-------
218
7.4.3
CHALLENGES
AND
OPPORTUNITIES
----
219
7.5
CONCLUSION
----
220
NOTES
----
221
REFERENCES
----
221
IRENE
TSIBRANSKA,
SERAFIM
VLAEV,
DANIELA
DZHONOVA,
BARTOSZ
TYLKOWSKI,
STELA
PANYOVSKA
AND
NADEZHDA
DERMENDZHIEVA
8
MODELING
AND
ASSESSMENT
OF
THE
TRANSFER
EFFECTIVENESS
IN
INTEGRATED
BIOREACTOR
WITH
MEMBRANE
SEPARATION
-
227
8.1
INTRODUCTION
----
227
8.1.1
SCOPE
OF
APPLICATION
----
228
8.1.2
RESEARCH
TRENDS
----
229
8.2
RESEARCH
RESULTS
----
233
8.2.1
FLOW
BEHAVIOR
-----
234
8.2.2
SPECIES
TRANSPORT
----
236
8.2.3
MASS
TRANSFER
-----
237
8.3
DISCUSSION
-----
238
8.3.1
INFERENCE
ON
IMMERSED
MEMBRANE
EFFECTIVENESS
-
238
8.4
CONCLUSION
-----
242
REFERENCES
----
245
INDEX
----
253
|
| adam_txt |
CONTENTS
PREFACE
-
V
LIST
OF
CONTRIBUTING
AUTHORS
-
XI
ZBIGNIEW
DUTKIEWICZ
1
COMPUTATIONAL
METHODS
FOR
CALCULATION
OF
PROTEIN-LIGAND
BINDING
AFFINITIES
IN
STRUCTURE-BASED
DRUG
DESIGN
-
1
1.1
1.1.1
1.2
INTRODUCTION
-
1
COMPONENTS
OF
BINDING
FREE
ENERGY
-
3
COMPUTATIONAL
CHEMISTRY
METHODS
IN
BINDING
AFFINITY
CALCULATIONS
-
6
1.2.1
1.2.2
1.3
1.3.1
1.3.2
1.4
1.4.1
1.4.2
1.4.3
1.4.4
1.4.5
1.4.6
1.4.7
1.5
MOLECULAR
MECHANICS
-
6
QUANTUM-MECHANICS
METHODS
-
7
VIRTUAL
SCREENING
----
10
CLASSICAL
SFS
-
11
QM
SCORING
FUNCTIONS
-
12
RESCORING
OF
DOCKED
LIGANDS
AND
LEAD
OPTIMIZATION
-
14
SINGLE-STRUCTURE
APPROACHES
----
14
QM/MM
METHODS
----
14
LINEAR-SCALING
METHODS
----
15
FRAGMENTATION
METHODS
-
15
FULLY
QUANTUM
MECHANICAL
-
16
END-POINT
APPROACHES
-
16
FEP
APPROACHES
-
22
CONCLUSIONS
-
26
REFERENCES
-
26
HA
VINH
LAM
NGUYEN
AND
ISABELLE
KLEINER
2
UNDERSTANDING
(COUPLED)
LARGE
AMPLITUDE
MOTIONS:
THE
INTERPLAY
OF
MICROWAVE
SPECTROSCOPY,
SPECTRAL
MODELING,
AND
QUANTUM
CHEMISTRY
-
41
2.1
2.2
2.2.1
INTRODUCTION
-
41
SPECTROMETER
TECHNOLOGY
----
45
RESONATOR-BASED
MOLECULAR
JET
FTMW
(2
-
40
GHZ)
SPECTROMETERS:
HIGH
RESOLUTION
AND
SENSITIVITY
BUT
TIME
CONSUMING
FOR
SURVEY
SPECTRA
-
45
2.2.2
CHIRPED-PULSE
MOLECULAR
JET
FTMW
SPECTROMETERS:
HOWTO
REDUCE
THE
TIME
REQUIREMENTS
FOR
SURVEY
SPECTRA?
----
46
2.3
2.3.1
QUANTUM
CHEMICAL
CALCULATIONS
-
47
GEOMETRY
OPTIMIZATIONS:
HOW
TO
START?
-
48
VIII
-
CONTENTS
2.3.2
2.3.3
2.3.4
2.4
2.4.1
2.4.2
2.4.3
METHOD
CHOICE:
BE
CAREFUL.
DISCREPANCY!
-
48
BASIS
SET
CHOICE:
MAKE
A
LOT
OF
TESTS.
----
50
ESTIMATION
OF
THE
TORSIONAL
BARRIERS:
STILL
CHALLENGING
----
51
A
SMALL
HISTORICAL
PERSPECTIVE
ON
LARGE
AMPLITUDE
MOTIONS
-
51
INTERNAL
ROTATION
----
52
INVERSION
TUNNELING
----
56
INTERACTION
OF
INTERNAL
ROTATION(S)
WITH
TUNNELING
MOTION(S):
FROM
ROTATION
WAGGING
TO
HYDROGEN
TRANSFER
----
56
2.5
2.5.1
SPECTRAL
MODELING
----
57
GLOBAL
FITS
OF
ROTATIONAL
SPECTRA
WITH
LAMS:
THE
WAY
TO
ACHIEVE
STANDARD
DEVIATIONS
WITHIN
EXPERIMENTAL
ACCURACY
----
57
2.5.2
2.6
SEPARATE
FITS
OF
LAM
SPECIES:
QUICK
CHECK
OF
THE
ASSIGNMENTS
----
61
VARIETY
OF
LARGE
AMPLITUDE
MOTIONS
IN
MOLECULES
AND
THEIR
APPLICATIONS
----
65
2.6.1
2.6.2
CHALLENGES
IN
INTERNAL
ROTATION
PROBLEMS:
SOME
EXAMPLES
-
65
SENSING
THE
MOLECULAR
CONFORMATIONS
OF
NATURAL
SUBSTANCES
BY
INTERNAL
ROTORS
----
69
2.6.3
2.6.4
2.7
COUPLED
INTERNAL
ROTATIONS
----
72
INVERSION
TUNNELING
----
75
CONCLUSIONS
----
76
REFERENCES
-
78
IWONA
GULACZYK
AND
MAREK
KR^GLEWSKI
3
FLOPPY
MOLECULES
-
THEIR
INTERNAL
DYNAMICS,
SPECTROSCOPY
AND
APPLICATIONS
-
93
3.1
3.2
3.2.1
3.2.2
3.3
3.4
3.5
3.5.1
3.5.2
3.6
INTRODUCTION
----
93
LARGE
AMPLITUDE
VIBRATIONS
(LAVS)----
94
THEORIES
INVOLVING
LAVS
----
95
TYPES
OF
LARGE
AMPLITUDE
VIBRATIONS
----
99
PERMUTATION-INVERSION
GROUP
THEORY
----
105
ROVIBRATIONAL
HAMILTONIAN
FOR
A
FLOPPY
MOLECULE
-
107
HYDRAZINE
MOLECULE
----
110
EXPLICIT
ROVIBRATIONAL
HAMILTONIAN
FOR
HYDRAZINE
-
113
EFFECTIVE
ROVIBRATIONAL
HAMILTONIAN
FOR
HYDRAZINE
-
118
FLOPPY
MOLECULES
APPLICATIONS
-
125
REFERENCES
-
127
DONATA
PLUSKOTA-KARWATKA
AND
MARCIN
HOFFMANN
4
4.1
4.2
4.3
COMPUTATIONAL
STUDIES
ON
STATINS
PHOTOACTIVITY
-
135
INTRODUCTION
----
135
PHOTOCHEMISTRY
OF
ROSUVASTATIN
AND
PITAVASTATIN
-
137
PHOTOCHEMISTRY
OF
FLUVASTATIN
-
142
CONTENTS
-
IX
4.4
PHOTOCHEMISTRY
OF
ATORVASTATIN
-
146
4.5
EFFECT
OF
PH
----
151
4.6
SUMMARY
AND
CONCLUSIONS
----
154
REFERENCES
-
155
MACIEJ
STASZAK
5
ARTIFICIAL
INTELLIGENCE
IN
THE
MODELING
OF
CHEMICAL
REACTIONS
KINETICS
-
159
5.1
CONCISE
AND
BRIEF
DESCRIPTION
OF
THE
ARTIFICIAL
INTELLIGENCE
METHODS
----
159
5.2
KINETICS
OF
CHEMICAL
REACTIONS
IN
INDUSTRIAL
APPLICATIONS
-
162
5.3
REASONS
FOR
ARTIFICIAL
INTELLIGENCE
MODELS
USE
IN
CHEMICAL
KINETICS
-
163
5.4
SELECTION
OF
RECENT
PAPERS
ON
ARTIFICIAL
INTELLIGENCE
METHODS
IN
PREDICTION
OF
KINETICS
OF
VARIOUS
CHEMICAL
PROCESSES
-
165
5.4.1
NEURAL
NETWORK
TRAINING
WITH
ARRHENIUS
KINETICS
FOR
EQUILIBRIUM
REACTIONS
-
165
5.4.2
CATALYTIC
CRACKING
-
166
5.4.3
PHOTOCHEMICAL
REACTIONS
----
168
5.4.4
LAMINAR
AND
TURBULENT
COMBUSTION
MODELING
-----
170
5.4.5
ENZYMATIC
REACTION
KINETICS
-
172
5.4.6
DEEP
LEARNING
BASED
ON
QUANTUM
MODELING
OF
CHEMICAL
REACTIONS
PATHS
-
173
5.4.7
COUPLING
MICROSCALE
KINETICS
AND
MACROSCALE
CHEMISTRY
USING
AL
RANDOM
FOREST
ALGORITHMS,
CATALYSIS
ON
RU0
2
(110)
SURFACE
----
175
5.4.8
HYDROGEN
OXIDATION
-
176
5.5
SUMMARY
-
178
REFERENCES
-
179
MAGDALENA
OLKIEWICZ,
BARTOSZ
TYLKOWSKI,
JOSEP
M.
MONTORNES,
RICARD
GARCIA-VALLS
AND
IWONA
GULACZYK
6
MODELLING
OF
ENZYME
KINETICS:
CELLULOSE
ENZYMATIC
HYDROLYSIS
CASE
-
181
6.1
INTRODUCTION
-
181
6.2
MODELLING
OF
ENZYME
KINETICS
-----
183
6.2.1
THE
MICHAELIS-MENTEN
KINETIC
-
183
6.2.2
MODELLING
OVER
THE
YEARS
-
185
6.2.3
CLASSIFICATION
OF
MODELS
-
186
6.3
MODELLING
OF
CELLULOSE
ENZYMATIC
HYDROLYSIS
-
188
6.3.1
CELLULOSE
HYDROLYSIS
-
188
6.3.2
MODEL
EXAMPLES
USED
IN
CELLULOSE
HYDROLYSIS
----
191
X
-
CONTENTS
6.4
INDUSTRIAL
APPLICATIONS
----
195
6.5
CONCLUSIONS
----
198
REFERENCES
----
200
FRANCIS
M.
GAITHO,
GENENE
T.
MOLA
AND
GIUSEPPE
PELLICANE
7
COMPUTATIONAL
APPROACH
TO
THE
STUDY
OF
MORPHOLOGICAL
PROPERTIES
OF
POLYMER/FULLERENE
BLENDS
IN
PHOTOVOLTAICS
-
205
7.1
INTRODUCTION
----
205
7.2
COMPUTATIONAL
MODELS
FOR
POLYMER
BLENDS
IN
BHJ
PCS
----
209
7.2.1
COURSE-GRAINED
MODEL
-----
209
7.2.2
THE
BEAD-SPRING
MODEL
-----
210
7.2.3
PROCESS-DEVICE
MODEL
-----
214
7.3
IMPORTANCE
OF
MORPHOLOGICAL
PROPERTIES
IN
THE
DEVELOPMENT
OF
BHJ
PCS
----
215
7.4
PAST,
CURRENT
AND
FUTURE
TRENDS
IN
THE
APPLICATION
OF
POLYMER
INTERFACES
IN
BHJ
PCS
----
216
7.4.1
CONJUGATED
POLYMERS
USED
IN
BHJ
PCS
-----
216
7.4.2
INVERTED
STRUCTURE
BHJ
PCS
-------
218
7.4.3
CHALLENGES
AND
OPPORTUNITIES
----
219
7.5
CONCLUSION
----
220
NOTES
----
221
REFERENCES
----
221
IRENE
TSIBRANSKA,
SERAFIM
VLAEV,
DANIELA
DZHONOVA,
BARTOSZ
TYLKOWSKI,
STELA
PANYOVSKA
AND
NADEZHDA
DERMENDZHIEVA
8
MODELING
AND
ASSESSMENT
OF
THE
TRANSFER
EFFECTIVENESS
IN
INTEGRATED
BIOREACTOR
WITH
MEMBRANE
SEPARATION
-
227
8.1
INTRODUCTION
----
227
8.1.1
SCOPE
OF
APPLICATION
----
228
8.1.2
RESEARCH
TRENDS
----
229
8.2
RESEARCH
RESULTS
----
233
8.2.1
FLOW
BEHAVIOR
-----
234
8.2.2
SPECIES
TRANSPORT
----
236
8.2.3
MASS
TRANSFER
-----
237
8.3
DISCUSSION
-----
238
8.3.1
INFERENCE
ON
IMMERSED
MEMBRANE
EFFECTIVENESS
-
238
8.4
CONCLUSION
-----
242
REFERENCES
----
245
INDEX
----
253 |
| any_adam_object | 1 |
| any_adam_object_boolean | 1 |
| author2 | Gulaczyk, Iwona Tylkowski, Bartosz |
| author2_role | edt edt |
| author2_variant | i g ig b t bt |
| author_GND | (DE-588)1097289567 |
| author_facet | Gulaczyk, Iwona Tylkowski, Bartosz |
| building | Verbundindex |
| bvnumber | BV047135114 |
| ctrlnum | (OCoLC)1256408833 (DE-599)DNB1216960348 |
| discipline | Chemie / Pharmazie |
| discipline_str_mv | Chemie / Pharmazie |
| format | Book |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>02004nam a22004818c 4500</leader><controlfield tag="001">BV047135114</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20210604 </controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">210210s2021 gw a||| |||| 00||| eng d</controlfield><datafield tag="015" ind1=" " ind2=" "><subfield code="a">20,N37</subfield><subfield code="2">dnb</subfield></datafield><datafield tag="016" ind1="7" ind2=" "><subfield code="a">1216960348</subfield><subfield code="2">DE-101</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">3110678152</subfield><subfield code="9">3-11-067815-2</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9783110678154</subfield><subfield code="c">hbk: EUR 149.95 (DE) (freier Preis), EUR 149.95 (AT) (freier Preis)</subfield><subfield code="9">978-3-11-067815-4</subfield></datafield><datafield tag="024" ind1="3" ind2=" "><subfield code="a">9783110678154</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)1256408833</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)DNB1216960348</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="044" ind1=" " ind2=" "><subfield code="a">gw</subfield><subfield code="c">XA-DE-BE</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-29T</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">660</subfield><subfield code="2">sdnb</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Theoretical and Computational Chemistry</subfield><subfield code="c">edited by Iwona Gulaczyk and Bartosz Tylkowski</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Berlin ; Boston</subfield><subfield code="b">De Gruyter</subfield><subfield code="c">[2021]</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">XII, 258 Seiten</subfield><subfield code="b">Illustrationen, Diagramme</subfield><subfield code="c">24 cm x 17 cm</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Theoretische Chemie</subfield><subfield code="0">(DE-588)4185098-1</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Computational chemistry</subfield><subfield code="0">(DE-588)4290091-8</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="655" ind1=" " ind2="7"><subfield code="0">(DE-588)4143413-4</subfield><subfield code="a">Aufsatzsammlung</subfield><subfield code="2">gnd-content</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Theoretische Chemie</subfield><subfield code="0">(DE-588)4185098-1</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="689" ind1="1" ind2="0"><subfield code="a">Computational chemistry</subfield><subfield code="0">(DE-588)4290091-8</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="1" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Gulaczyk, Iwona</subfield><subfield code="4">edt</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Tylkowski, Bartosz</subfield><subfield code="0">(DE-588)1097289567</subfield><subfield code="4">edt</subfield></datafield><datafield tag="710" ind1="2" ind2=" "><subfield code="a">Walter de Gruyter GmbH & Co. KG</subfield><subfield code="0">(DE-588)10095502-2</subfield><subfield code="4">pbl</subfield></datafield><datafield tag="776" ind1="0" ind2="8"><subfield code="i">Erscheint auch als</subfield><subfield code="n">Online-Ausgabe, PDF</subfield><subfield code="z">978-3-11-067821-5</subfield></datafield><datafield tag="776" ind1="0" ind2="8"><subfield code="i">Erscheint auch als</subfield><subfield code="n">Online-Ausgabe, EPUB</subfield><subfield code="z">978-3-11-067828-4</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">X:MVB</subfield><subfield code="u">https://www.degruyter.com/books/9783110678154</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">DNB Datenaustausch</subfield><subfield code="q">application/pdf</subfield><subfield code="u">http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=032541147&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="999" ind1=" " ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-032541147</subfield></datafield></record></collection> |
| genre | (DE-588)4143413-4 Aufsatzsammlung gnd-content |
| genre_facet | Aufsatzsammlung |
| id | DE-604.BV047135114 |
| illustrated | Illustrated |
| index_date | 2024-07-03T16:33:38Z |
| indexdate | 2024-07-10T09:03:36Z |
| institution | BVB |
| institution_GND | (DE-588)10095502-2 |
| isbn | 3110678152 9783110678154 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-032541147 |
| oclc_num | 1256408833 |
| open_access_boolean | |
| owner | DE-29T |
| owner_facet | DE-29T |
| physical | XII, 258 Seiten Illustrationen, Diagramme 24 cm x 17 cm |
| publishDate | 2021 |
| publishDateSearch | 2021 |
| publishDateSort | 2021 |
| publisher | De Gruyter |
| record_format | marc |
| spelling | Theoretical and Computational Chemistry edited by Iwona Gulaczyk and Bartosz Tylkowski Berlin ; Boston De Gruyter [2021] XII, 258 Seiten Illustrationen, Diagramme 24 cm x 17 cm txt rdacontent n rdamedia nc rdacarrier Theoretische Chemie (DE-588)4185098-1 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Theoretische Chemie (DE-588)4185098-1 s DE-604 Computational chemistry (DE-588)4290091-8 s Gulaczyk, Iwona edt Tylkowski, Bartosz (DE-588)1097289567 edt Walter de Gruyter GmbH & Co. KG (DE-588)10095502-2 pbl Erscheint auch als Online-Ausgabe, PDF 978-3-11-067821-5 Erscheint auch als Online-Ausgabe, EPUB 978-3-11-067828-4 X:MVB https://www.degruyter.com/books/9783110678154 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=032541147&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Theoretical and Computational Chemistry Theoretische Chemie (DE-588)4185098-1 gnd Computational chemistry (DE-588)4290091-8 gnd |
| subject_GND | (DE-588)4185098-1 (DE-588)4290091-8 (DE-588)4143413-4 |
| title | Theoretical and Computational Chemistry |
| title_auth | Theoretical and Computational Chemistry |
| title_exact_search | Theoretical and Computational Chemistry |
| title_exact_search_txtP | Theoretical and Computational Chemistry |
| title_full | Theoretical and Computational Chemistry edited by Iwona Gulaczyk and Bartosz Tylkowski |
| title_fullStr | Theoretical and Computational Chemistry edited by Iwona Gulaczyk and Bartosz Tylkowski |
| title_full_unstemmed | Theoretical and Computational Chemistry edited by Iwona Gulaczyk and Bartosz Tylkowski |
| title_short | Theoretical and Computational Chemistry |
| title_sort | theoretical and computational chemistry |
| topic | Theoretische Chemie (DE-588)4185098-1 gnd Computational chemistry (DE-588)4290091-8 gnd |
| topic_facet | Theoretische Chemie Computational chemistry Aufsatzsammlung |
| url | https://www.degruyter.com/books/9783110678154 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=032541147&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT gulaczykiwona theoreticalandcomputationalchemistry AT tylkowskibartosz theoreticalandcomputationalchemistry AT walterdegruytergmbhcokg theoreticalandcomputationalchemistry |