Verfügbarkeit: Computational inorganic and bioinorganic chemistry

Computational inorganic and bioinorganic chemistry:

Gespeichert in:

Bibliographische Detailangaben
Weitere Verfasser:	Solomon, Edward I. (HerausgeberIn)
Format:	Buch
Sprache:	English
Veröffentlicht:	Chichester Wiley 2009
Ausgabe:	1. publ.
Schriftenreihe:	EIC books
Schlagworte:	Quantenbiochemie Anorganische Chemie Bioanorganische Chemie Computational chemistry Quantenchemie
Online-Zugang:	Inhaltsverzeichnis
Beschreibung:	XV, 594 S. Ill., graph. Darst.
ISBN:	9780470699973

Internformat

MARC


LEADER	00000nam a2200000 c 4500
001	BV025585875
003	DE-604
005	20110222
007	t
008	100417s2009 ad\|\| \|\|\|\| 00\|\|\| eng d
020			\|a 9780470699973 \|9 978-0-470-69997-3
035			\|a (OCoLC)554965068
035			\|a (DE-599)BVBBV025585875
040			\|a DE-604 \|b ger \|e rakwb
041	0		\|a eng
049			\|a DE-11 \|a DE-19 \|a DE-384 \|a DE-83
082	0		\|a 541/.28
084			\|a VC 6100 \|0 (DE-625)147083:253 \|2 rvk
084			\|a VE 5650 \|0 (DE-625)147118:253 \|2 rvk
084			\|a VH 5700 \|0 (DE-625)147267:253 \|2 rvk
245	1	0	\|a Computational inorganic and bioinorganic chemistry \|c eds. Edward I. Solomon ...
250			\|a 1. publ.
264		1	\|a Chichester \|b Wiley \|c 2009
300			\|a XV, 594 S. \|b Ill., graph. Darst.
336			\|b txt \|2 rdacontent
337			\|b n \|2 rdamedia
338			\|b nc \|2 rdacarrier
490	0		\|a EIC books
650	0	7	\|a Quantenbiochemie \|0 (DE-588)4176595-3 \|2 gnd \|9 rswk-swf
650	0	7	\|a Anorganische Chemie \|0 (DE-588)4002145-2 \|2 gnd \|9 rswk-swf
650	0	7	\|a Bioanorganische Chemie \|0 (DE-588)4126727-8 \|2 gnd \|9 rswk-swf
650	0	7	\|a Computational chemistry \|0 (DE-588)4290091-8 \|2 gnd \|9 rswk-swf
650	0	7	\|a Quantenchemie \|0 (DE-588)4047979-1 \|2 gnd \|9 rswk-swf
689	0	0	\|a Computational chemistry \|0 (DE-588)4290091-8 \|D s
689	0	1	\|a Bioanorganische Chemie \|0 (DE-588)4126727-8 \|D s
689	0		\|5 DE-604
689	1	0	\|a Anorganische Chemie \|0 (DE-588)4002145-2 \|D s
689	1	1	\|a Quantenchemie \|0 (DE-588)4047979-1 \|D s
689	1		\|5 DE-604
689	2	0	\|a Quantenbiochemie \|0 (DE-588)4176595-3 \|D s
689	2		\|5 DE-604
700	1		\|a Solomon, Edward I. \|4 edt
856	4	2	\|m HBZ Datenaustausch \|q application/pdf \|u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020182756&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA \|3 Inhaltsverzeichnis
999			\|a oai:aleph.bib-bvb.de:BVB01-020182756

Datensatz im Suchindex

_version_	1804142766003847168
adam_text	Titel: Computational inorganic and bioinorganic chemistry Autor: Solomon, Edward I. Jahr: 2009 Contents List of Contributors xi Series Preface xvii Volume Preface xix PART 1: METHODS 1 Calculation of Bonding Properties 3 Gernot Frenking and Moritz von Hopffgarten Determining Transition States in Bioinorganic Reactions 17 Marcus Lundberg and Keiji Morokuma Quantum Mechanical/Molecular Mechanical (QM/MM) Methods and Applications in Bioinorganic Chemistry 33 UlfRyde Ab initio and Semiempirical Methods 43 Serge I. Gorelsky Spectroscopic Properties of Protein-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches 55 Mahesh Sundararajan, Christoph Riplinger, Maylis Orio, Frank Wennmohs and Frank Neese Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT) 71 Jochen Autschbach Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications 91 Martin Kaupp and Michael Buhl Calculation of Reduction Potential and pKa 109 Jan H. Jensen and Hui Li Quantum-Chemistry-Centered Normal Coordinate Analysis (QCC-NCA): Application of NCA for the Simulation of the Vibrational Spectra of Large Molecules 123 Nicolai Lehnert Molecular Mechanics in Bioinorganic Chemistry 141 Robert J. Deeth Multicontigurational Quantum Mechanics (QM) for Heavy Element Compounds 147 Bjorn O. Roos Approximate Density Functional: Which Should I Choose? 159 Dmitrij Rappoport, Nathan R. M. Crawford, Filipp Furche and Kieron Burke Spin Contamination in Inorganic Chemistry Calculations 173 Jason L. Sonnenberg, H. Bernhard Schlegel and Hrant P. Hratchian Gaussian Basis Sets for Quantum Mechanical (QM) Calculations 187 Kirk A. Peterson PART 2: CASE STUDIES - BIOINORGANIC 201 Modeling Metalloenzymes with Density Functional and Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations: Progress and Challenges 203 Richard A. Friesner Broken Symmetry States of Iron-Sulfur Clusters 213 Louis Noodleman and David A. Case Water Oxidation by the Manganese Cluster in Photosynthesis 229 Per E. M. Siegbahn Nature of the Catecholate-Fe(III) Bond: High Affinity Binding and Substrate Activation in Bioinorganic Chemistry 241 Edward I. Solomon, Monita Y. M. Pan and Rosalie K. Hocking Computational Studies: B,2 Cofactors and Their Interaction with Enzyme Active Sites 255 Thomas C. Brunold Reaction Coordinate of Pyranopterin Molybdenum Enzymes 277 Martin L. Kirk, Sushilla Knottenbelt and Abebe Habtegabre Electronic Structure Calculations: Dinitrogen Reduction in Nitrogenase and Synthetic Model Systems 287 Felix Tuczek Hydrogenases: Theoretical Investigations Towards Bioinspired H2 Production and Activation 309 Maurizio Bruschi, Giuseppe Zampella, Claudio Greco, Luca Bertini, Piercarlo Fantucci and Luca De Gioia Computational Studies: Cisplatin 327 Yogita Mantri and Mu-Hyun Baik Computational Methods: Modeling of Reactivity in Zn-Containing Enzymes 343 Jon I. Mujika, Adrian J. Mulholland and Jeremy N. Harvey Combined Density Functional Theory (DFT) and Electrostatics Study of the Proton Pumping Mechanism in Cytochrome c Oxidase 353 Jason Quenneville, Dragan M. Popovic and Alexei A. Stuchebrukhov Computational Studies: Proton/Water Coupling to Metals in Biological Reaction Mechanisms 363 Y. Bu and R. I. Cukier Computational Studies: Chemical Evolution of Metal Sites 373 Kasper P. Jensen PART 3: CASE STUDIES - INORGANIC 387 Electronic Structure Calculations: Transition Metal-NO Complexes 389 Abhik Ghosh, Jeanet Conradie and Kathrin H. Hopmann Structural Origins of Noninnocent Coordination Chemistry 411 Robert K. Szilagyi Electronic Structure of Metal-Metal Bonds 425 John E. McGrady Computational Methods: Transition Metal Clusters 433 Regis Gautier, Jean-Francois Halet and Jean-Yves Saillard Computational Methods: Heteropolyoxoanions 453 Josep M. Poblet and Xavier Lopez Electronic Structure Calculations: Metal Carbonyls 467 Chantal Daniel Potential Energy Surfaces for Metal-Assisted Chemical Reactions 489 Tiziana Marino, Maria del Carmen Michelini, Nino Russo, Emilia Sicilia and Marirosa Toscano Computational Methods: Lanthanides and Actinides 503 , M. Dolg and X. Cao Spin-Orbit Coupling: Effects in Heavy Element Chemistry 517 Nikolas Kaltsoyannis Noble Gas Compounds: Reliable Computational Methods 527 David A. Dixon Computational Studies: Boranes 539 Oottikkal Shameema and Eluvathingal D. Jemmis Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Inorganic Systems 551 Dmitry Yu. Zubarev and Alexander I. Boldyrev Theoretical Aspects of Main Group Multiple Bonded Systems 563 loan Silaghi-Dumitrescu, Petronela Petrar, Gabriela Nemes and R. Bruce King Index 577
any_adam_object	1
author2	Solomon, Edward I.
author2_role	edt
author2_variant	e i s ei eis
author_facet	Solomon, Edward I.
building	Verbundindex
bvnumber	BV025585875
classification_rvk	VC 6100 VE 5650 VH 5700
ctrlnum	(OCoLC)554965068 (DE-599)BVBBV025585875
dewey-full	541/.28
dewey-hundreds	500 - Natural sciences and mathematics
dewey-ones	541 - Physical chemistry
dewey-raw	541/.28
dewey-search	541/.28
dewey-sort	3541 228
dewey-tens	540 - Chemistry and allied sciences
discipline	Chemie / Pharmazie
edition	1. publ.
format	Book
fullrecord	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01924nam a2200493 c 4500</leader><controlfield tag="001">BV025585875</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20110222 </controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">100417s2009 ad\|\| \|\|\|\| 00\|\|\| eng d</controlfield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9780470699973</subfield><subfield code="9">978-0-470-69997-3</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)554965068</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV025585875</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-11</subfield><subfield code="a">DE-19</subfield><subfield code="a">DE-384</subfield><subfield code="a">DE-83</subfield></datafield><datafield tag="082" ind1="0" ind2=" "><subfield code="a">541/.28</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">VC 6100</subfield><subfield code="0">(DE-625)147083:253</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">VE 5650</subfield><subfield code="0">(DE-625)147118:253</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">VH 5700</subfield><subfield code="0">(DE-625)147267:253</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Computational inorganic and bioinorganic chemistry</subfield><subfield code="c">eds. Edward I. Solomon ...</subfield></datafield><datafield tag="250" ind1=" " ind2=" "><subfield code="a">1. publ.</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Chichester</subfield><subfield code="b">Wiley</subfield><subfield code="c">2009</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">XV, 594 S.</subfield><subfield code="b">Ill., graph. Darst.</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="490" ind1="0" ind2=" "><subfield code="a">EIC books</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Quantenbiochemie</subfield><subfield code="0">(DE-588)4176595-3</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Anorganische Chemie</subfield><subfield code="0">(DE-588)4002145-2</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Bioanorganische Chemie</subfield><subfield code="0">(DE-588)4126727-8</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="650" ind1="0" ind2="7"><subfield code="a">Quantenchemie</subfield><subfield code="0">(DE-588)4047979-1</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="689" ind1="0" 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="0" ind2="1"><subfield code="a">Bioanorganische Chemie</subfield><subfield code="0">(DE-588)4126727-8</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">Anorganische Chemie</subfield><subfield code="0">(DE-588)4002145-2</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="1" ind2="1"><subfield code="a">Quantenchemie</subfield><subfield code="0">(DE-588)4047979-1</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="1" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="689" ind1="2" ind2="0"><subfield code="a">Quantenbiochemie</subfield><subfield code="0">(DE-588)4176595-3</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="2" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Solomon, Edward I.</subfield><subfield code="4">edt</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">HBZ 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=020182756&sequence=000002&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:BVB01-020182756</subfield></datafield></record></collection>
id	DE-604.BV025585875
illustrated	Illustrated
indexdate	2024-07-09T22:36:59Z
institution	BVB
isbn	9780470699973
language	English
oai_aleph_id	oai:aleph.bib-bvb.de:BVB01-020182756
oclc_num	554965068
open_access_boolean
owner	DE-11 DE-19 DE-BY-UBM DE-384 DE-83
owner_facet	DE-11 DE-19 DE-BY-UBM DE-384 DE-83
physical	XV, 594 S. Ill., graph. Darst.
publishDate	2009
publishDateSearch	2009
publishDateSort	2009
publisher	Wiley
record_format	marc
series2	EIC books
spelling	Computational inorganic and bioinorganic chemistry eds. Edward I. Solomon ... 1. publ. Chichester Wiley 2009 XV, 594 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier EIC books Quantenbiochemie (DE-588)4176595-3 gnd rswk-swf Anorganische Chemie (DE-588)4002145-2 gnd rswk-swf Bioanorganische Chemie (DE-588)4126727-8 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Computational chemistry (DE-588)4290091-8 s Bioanorganische Chemie (DE-588)4126727-8 s DE-604 Anorganische Chemie (DE-588)4002145-2 s Quantenchemie (DE-588)4047979-1 s Quantenbiochemie (DE-588)4176595-3 s Solomon, Edward I. edt HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020182756&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis
spellingShingle	Computational inorganic and bioinorganic chemistry Quantenbiochemie (DE-588)4176595-3 gnd Anorganische Chemie (DE-588)4002145-2 gnd Bioanorganische Chemie (DE-588)4126727-8 gnd Computational chemistry (DE-588)4290091-8 gnd Quantenchemie (DE-588)4047979-1 gnd
subject_GND	(DE-588)4176595-3 (DE-588)4002145-2 (DE-588)4126727-8 (DE-588)4290091-8 (DE-588)4047979-1
title	Computational inorganic and bioinorganic chemistry
title_auth	Computational inorganic and bioinorganic chemistry
title_exact_search	Computational inorganic and bioinorganic chemistry
title_full	Computational inorganic and bioinorganic chemistry eds. Edward I. Solomon ...
title_fullStr	Computational inorganic and bioinorganic chemistry eds. Edward I. Solomon ...
title_full_unstemmed	Computational inorganic and bioinorganic chemistry eds. Edward I. Solomon ...
title_short	Computational inorganic and bioinorganic chemistry
title_sort	computational inorganic and bioinorganic chemistry
topic	Quantenbiochemie (DE-588)4176595-3 gnd Anorganische Chemie (DE-588)4002145-2 gnd Bioanorganische Chemie (DE-588)4126727-8 gnd Computational chemistry (DE-588)4290091-8 gnd Quantenchemie (DE-588)4047979-1 gnd
topic_facet	Quantenbiochemie Anorganische Chemie Bioanorganische Chemie Computational chemistry Quantenchemie
url	http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020182756&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
work_keys_str_mv	AT solomonedwardi computationalinorganicandbioinorganicchemistry

Verfügbarkeit

Es ist kein Print-Exemplar vorhanden.

Fernleihe Bestellen Achtung: Nicht im THWS-Bestand! Inhaltsverzeichnis

MARC

Datensatz im Suchindex

Es ist kein Print-Exemplar vorhanden.

Ähnliche Einträge