Highlights in computational chemistry II: special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry
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| Format: | Book |
|---|---|
| Language: | English |
| Published: |
Berlin [u.a.]
Springer
2006
|
| Subjects: | |
| Online Access: | Inhaltstext Inhaltsverzeichnis |
| Physical Description: | VIII, S. 531 - 747 Ill., graph. Darst. |
| ISBN: | 9783540375920 3540375929 |
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Record in the Search Index
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| adam_text |
EDITORIAL
CLARK, T. PAUL VON RAGUE SCHLEYER 75
TH
BIRTHDAY FESTSCHRIFT 529
ORIGINAL PAPERS
SLOOTWEG, J.C.; EHLERS, A.W.; VALENCE ISOMERIZATION OF
2-PHOSPHA-4-SILABICYCLO[1.1.0]BUTANE: 531
LAMMERTSMA, K. A HIGH-LEVEL AB INITIO STUDY
WU, H.-S.; CUI, X.-Y.; QIN, X.-F.; BORON NITRIDE CAGES FROM B
12
N
12
TO B
36
N
36
: SQUARE*HEXAGON 537
STROUT, D.L.; JIAO, H. ALTERNANTS VS BORON NITRIDE TUBES
CALVETE, M.J.F.; DINI, D.; SYNTHESIS, DFT CALCULATIONS, LINEAR AND
NONLINEAR OPTICAL 543
HANACK, M.; SANCHO-GARCIA, J.C.; PROPERTIES OF BINUCLEAR PHTHALOCYANINE
GALLIUM CHLORIDE
CHEN, W.; JI W.
ZHANG, F.-Q.; WU, H.-S.; XU, Y.-Y.; STRUCTURE AND STABILITY OF NEUTRAL
POLYOXOMETALATE CAGES: 551
LI, Y.-W.; JIAO, H. (MO
2
O
6
)
M
(
M
=1*13)
RASUL, G.; PRAKASH, G.K.S.; THEORETICAL STUDY OF AIH
2+
N
(
N
=1*7) DICATIONS 559
OLAH, G.A.
BICKELHAUPT, F.M.; SOLA, M.; STRUCTURE AND BONDING OF METHYL ALKALI
METAL MOLECULES 563
FONSECA GUERRA, C.
ALEXANDROVA, A.N.; KOYLE, E.; THEORETICAL STUDY OF HYDROGENATION OF THE
DOUBLY AROMATIC 569
BOLDYREV, A.I. B
7
¯ CLUSTER
SUBRAMANIAN, G.; KITCHEN, D.B. COMPUTATIONAL APPROACHES FOR MODELING
HUMAN INTESTINAL 577
ABSORPTION AND PERMEABILITY
GOLDFUSS, B.; SCHUMACHER, M. UMPOLUNG CATALYSTS: COMPARATIVE ASSESSMENTS
ON REACTIVITIES 591
KIANI, F.A.; HOFMANN, M. PERIODIC TRENDS AND EASY ESTIMATION OF RELATIVE
STABILITIES 597
IN 11-VERTEX
NIDO
-
P
-BLOCK-HETEROBORANES AND -BORATES
SIEG, S.; STUTZ, B.; SCHMIDT, T.; A QCAR-APPROACH TO MATERIALS MODELING
611
HAMPRECHT, F.; MAIER, W.F.
ALEX, A.; HAENSELE, E.; CLARK, T. THE ETHYLENE/METAL(
0
) AND ETHYLENE/METAL(I) REDOX SYSTEM: 621
MODEL AB INITIO CALCULATIONS
CHIAPPE, C.; POMELLI, C.S.; THE FIRST INTERMEDIATES IN THE BROMINATION
OF BICYCLO[3.3.1] 631
LENOIR, D.; WATTENBACH, C. NONYLIDENEBICYCLO[3.3.1]NONANE, COMBINATION
OF EXPERIMENTS
AND THEORETICAL RESULTS
BISWAS, P.K.; NIU, J.; FREDERICO, T.; NUMERICAL SIMULATION AND GRAPHICAL
ANALYSIS OF IN VITRO BENIGN 641
GOGONEA, V. TUMOR GROWTH: APPLICATION OF SINGLE-PARTICLE STATE BOSONIC
MATTER
EQUATION WITH LENGTH SCALING
ALDER, R.W.; DAVIS, A.P. THE DESIGN OF ORGANIC CATALYSIS FOR EPOXIDATION
BY HYDROGEN PEROXIDE 649
BROWN, C.A.; MCKEE, M.L. REARRANGEMENTS IN ICOSAHEDRAL BORANES AND
CARBORANES REVISITED 653
TABLE OF CONTENTS
TITELEI.QXD 16.08.2006 12:18 UHR SEITE VII
MO, Y. PROBING THE NATURE OF HYDROGEN BONDS IN DNA BASE PAIRS 665
STREITWIESER, A. ION PAIR AGGREGATES AND REACTIONS; EXPERIMENT AND
THEORY 673
XIAO, Y.; JUNG, D.; GUND, T.; AN EXPERIMENTAL AND THEORETICAL STUDY OF
THE ENANTIOSELECTIVE 681
MALHOTRA, S.V. DEPROTONATION OF CYCLOHEXENE OXIDE WITH
ISOPINOCAMPHEYL-BASED
CHIRAL LITHIUM AMIDES
SALZNER, U.; KARALT*, O.; DOES THE DONOR*ACCEPTOR CONCEPT WORK FOR
DESIGNING SYNTHETIC METALS? 687
DURDAG*I, S. III. THEORETICAL INVESTIGATION OF COPOLYMERS BETWEEN
QUINOID ACCEPTORS
AND AROMATIC DONORS
SETZER, W.N.; ROZMUS, G.F.; BIOACTIVE PRINCIPLES IN THE BARK OF
PILIDIOSTIGMA TROPICUM
703
SETZER, M.C.; SCHMIDT, J.M.;
VOGLER, B.; REEB, S.; JACKES, B.R.;
IRVINE, A.K.
WEINGART, O.; SCHAPIRO, I.; BOND TORSION AFFECTS THE PRODUCT
DISTRIBUTION IN THE PHOTOREACTION 713
BUSS V. OF RETINAL MODEL CHROMOPHORES
KOCH, R.; BRUHN, T. THEORETICAL
49
TI NMR CHEMICAL SHIFTS 723
GLASER, R.; WU, H.; CHEMICAL CARCINOGENS IN NON-ENZYMATIC CYTOSINE
DEAMINATION: 731
VON SAINT PAUL, F. 3-ISOCYANATOACRYLONITRILE
PUCHTA, R.; CLARK, T.; BAUER, W. THE FORMATION OF
ENDO
-COMPLEXES BETWEEN CALIXARENES AND AMINES * 739
A REINVESTIGATION
VIII TABLE OF CONTENTS
TITELEI.QXD 16.08.2006 12:18 UHR SEITE VIII |
| adam_txt |
EDITORIAL
CLARK, T. PAUL VON RAGUE SCHLEYER 75
TH
BIRTHDAY FESTSCHRIFT 529
ORIGINAL PAPERS
SLOOTWEG, J.C.; EHLERS, A.W.; VALENCE ISOMERIZATION OF
2-PHOSPHA-4-SILABICYCLO[1.1.0]BUTANE: 531
LAMMERTSMA, K. A HIGH-LEVEL AB INITIO STUDY
WU, H.-S.; CUI, X.-Y.; QIN, X.-F.; BORON NITRIDE CAGES FROM B
12
N
12
TO B
36
N
36
: SQUARE*HEXAGON 537
STROUT, D.L.; JIAO, H. ALTERNANTS VS BORON NITRIDE TUBES
CALVETE, M.J.F.; DINI, D.; SYNTHESIS, DFT CALCULATIONS, LINEAR AND
NONLINEAR OPTICAL 543
HANACK, M.; SANCHO-GARCIA, J.C.; PROPERTIES OF BINUCLEAR PHTHALOCYANINE
GALLIUM CHLORIDE
CHEN, W.; JI W.
ZHANG, F.-Q.; WU, H.-S.; XU, Y.-Y.; STRUCTURE AND STABILITY OF NEUTRAL
POLYOXOMETALATE CAGES: 551
LI, Y.-W.; JIAO, H. (MO
2
O
6
)
M
(
M
=1*13)
RASUL, G.; PRAKASH, G.K.S.; THEORETICAL STUDY OF AIH
2+
N
(
N
=1*7) DICATIONS 559
OLAH, G.A.
BICKELHAUPT, F.M.; SOLA, M.; STRUCTURE AND BONDING OF METHYL ALKALI
METAL MOLECULES 563
FONSECA GUERRA, C.
ALEXANDROVA, A.N.; KOYLE, E.; THEORETICAL STUDY OF HYDROGENATION OF THE
DOUBLY AROMATIC 569
BOLDYREV, A.I. B
7
¯ CLUSTER
SUBRAMANIAN, G.; KITCHEN, D.B. COMPUTATIONAL APPROACHES FOR MODELING
HUMAN INTESTINAL 577
ABSORPTION AND PERMEABILITY
GOLDFUSS, B.; SCHUMACHER, M. UMPOLUNG CATALYSTS: COMPARATIVE ASSESSMENTS
ON REACTIVITIES 591
KIANI, F.A.; HOFMANN, M. PERIODIC TRENDS AND EASY ESTIMATION OF RELATIVE
STABILITIES 597
IN 11-VERTEX
NIDO
-
P
-BLOCK-HETEROBORANES AND -BORATES
SIEG, S.; STUTZ, B.; SCHMIDT, T.; A QCAR-APPROACH TO MATERIALS MODELING
611
HAMPRECHT, F.; MAIER, W.F.
ALEX, A.; HAENSELE, E.; CLARK, T. THE ETHYLENE/METAL(
0
) AND ETHYLENE/METAL(I) REDOX SYSTEM: 621
MODEL AB INITIO CALCULATIONS
CHIAPPE, C.; POMELLI, C.S.; THE FIRST INTERMEDIATES IN THE BROMINATION
OF BICYCLO[3.3.1] 631
LENOIR, D.; WATTENBACH, C. NONYLIDENEBICYCLO[3.3.1]NONANE, COMBINATION
OF EXPERIMENTS
AND THEORETICAL RESULTS
BISWAS, P.K.; NIU, J.; FREDERICO, T.; NUMERICAL SIMULATION AND GRAPHICAL
ANALYSIS OF IN VITRO BENIGN 641
GOGONEA, V. TUMOR GROWTH: APPLICATION OF SINGLE-PARTICLE STATE BOSONIC
MATTER
EQUATION WITH LENGTH SCALING
ALDER, R.W.; DAVIS, A.P. THE DESIGN OF ORGANIC CATALYSIS FOR EPOXIDATION
BY HYDROGEN PEROXIDE 649
BROWN, C.A.; MCKEE, M.L. REARRANGEMENTS IN ICOSAHEDRAL BORANES AND
CARBORANES REVISITED 653
TABLE OF CONTENTS
TITELEI.QXD 16.08.2006 12:18 UHR SEITE VII
MO, Y. PROBING THE NATURE OF HYDROGEN BONDS IN DNA BASE PAIRS 665
STREITWIESER, A. ION PAIR AGGREGATES AND REACTIONS; EXPERIMENT AND
THEORY 673
XIAO, Y.; JUNG, D.; GUND, T.; AN EXPERIMENTAL AND THEORETICAL STUDY OF
THE ENANTIOSELECTIVE 681
MALHOTRA, S.V. DEPROTONATION OF CYCLOHEXENE OXIDE WITH
ISOPINOCAMPHEYL-BASED
CHIRAL LITHIUM AMIDES
SALZNER, U.; KARALT*, O.; DOES THE DONOR*ACCEPTOR CONCEPT WORK FOR
DESIGNING SYNTHETIC METALS? 687
DURDAG*I, S. III. THEORETICAL INVESTIGATION OF COPOLYMERS BETWEEN
QUINOID ACCEPTORS
AND AROMATIC DONORS
SETZER, W.N.; ROZMUS, G.F.; BIOACTIVE PRINCIPLES IN THE BARK OF
PILIDIOSTIGMA TROPICUM
703
SETZER, M.C.; SCHMIDT, J.M.;
VOGLER, B.; REEB, S.; JACKES, B.R.;
IRVINE, A.K.
WEINGART, O.; SCHAPIRO, I.; BOND TORSION AFFECTS THE PRODUCT
DISTRIBUTION IN THE PHOTOREACTION 713
BUSS V. OF RETINAL MODEL CHROMOPHORES
KOCH, R.; BRUHN, T. THEORETICAL
49
TI NMR CHEMICAL SHIFTS 723
GLASER, R.; WU, H.; CHEMICAL CARCINOGENS IN NON-ENZYMATIC CYTOSINE
DEAMINATION: 731
VON SAINT PAUL, F. 3-ISOCYANATOACRYLONITRILE
PUCHTA, R.; CLARK, T.; BAUER, W. THE FORMATION OF
ENDO
-COMPLEXES BETWEEN CALIXARENES AND AMINES * 739
A REINVESTIGATION
VIII TABLE OF CONTENTS
TITELEI.QXD 16.08.2006 12:18 UHR SEITE VIII |
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| spelling | Highlights in computational chemistry II special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry Tim Clark (ed.) Berlin [u.a.] Springer 2006 VIII, S. 531 - 747 Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Computational chemistry (DE-588)4290091-8 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content (DE-588)4016928-5 Festschrift gnd-content Computational chemistry (DE-588)4290091-8 s DE-604 Clark, Timothy 1949- Sonstige (DE-588)121101460 oth Schleyer, Paul v. R. 1930-2014 (DE-588)120938022 hnr text/html http://deposit.dnb.de/cgi-bin/dokserv?id=2839990&prov=M&dok_var=1&dok_ext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015034410&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Highlights in computational chemistry II special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry Computational chemistry (DE-588)4290091-8 gnd |
| subject_GND | (DE-588)4290091-8 (DE-588)4143413-4 (DE-588)4016928-5 |
| title | Highlights in computational chemistry II special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry |
| title_auth | Highlights in computational chemistry II special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry |
| title_exact_search | Highlights in computational chemistry II special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry |
| title_exact_search_txtP | Highlights in computational chemistry II special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry |
| title_full | Highlights in computational chemistry II special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry Tim Clark (ed.) |
| title_fullStr | Highlights in computational chemistry II special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry Tim Clark (ed.) |
| title_full_unstemmed | Highlights in computational chemistry II special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry Tim Clark (ed.) |
| title_short | Highlights in computational chemistry II |
| title_sort | highlights in computational chemistry ii special reprint edition of selected papers published in the journal molecular modeling on the occasion of professor paul rague schleyer s 75th birthday with contributions of leading experts in the field of computational chemistry |
| title_sub | special reprint edition of selected papers published in the Journal Molecular Modeling on the occasion of Professor Paul Ragué Schleyer's 75th birthday ; with contributions of leading experts in the field of computational chemistry |
| topic | Computational chemistry (DE-588)4290091-8 gnd |
| topic_facet | Computational chemistry Aufsatzsammlung Festschrift |
| url | http://deposit.dnb.de/cgi-bin/dokserv?id=2839990&prov=M&dok_var=1&dok_ext=htm http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015034410&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT clarktimothy highlightsincomputationalchemistryiispecialreprinteditionofselectedpaperspublishedinthejournalmolecularmodelingontheoccasionofprofessorpaulragueschleyers75thbirthdaywithcontributionsofleadingexpertsinthefieldofcomputationalchemistry AT schleyerpaulvr highlightsincomputationalchemistryiispecialreprinteditionofselectedpaperspublishedinthejournalmolecularmodelingontheoccasionofprofessorpaulragueschleyers75thbirthdaywithcontributionsofleadingexpertsinthefieldofcomputationalchemistry |