Coverart for item
The Resource Modeling NMR chemical shifts : gaining insights into structure and environment, Julio C. Facelli, editor, Angel C. de Dios, editor

Modeling NMR chemical shifts : gaining insights into structure and environment, Julio C. Facelli, editor, Angel C. de Dios, editor

Label
Modeling NMR chemical shifts : gaining insights into structure and environment
Title
Modeling NMR chemical shifts
Title remainder
gaining insights into structure and environment
Statement of responsibility
Julio C. Facelli, editor, Angel C. de Dios, editor
Title variation
Modeling nuclear magnetic resonance chemical shifts
Creator
Contributor
Subject
Genre
Language
eng
Member of
Action
digitized
Cataloging source
MUU
Dewey number
543/.0877
Illustrations
illustrations
Index
index present
Language note
English
LC call number
QD96.N8
LC item number
M59 1999
Literary form
non fiction
http://bibfra.me/vocab/lite/meetingDate
1998
http://bibfra.me/vocab/lite/meetingName
International Symposium on NMR Chemical Shifts
NAL call number
QD1
NAL item number
.A45 no. 732
Nature of contents
  • dictionaries
  • bibliography
NLM call number
QD 96.N8
NLM item number
M689 1999
http://library.link/vocab/relatedWorkOrContributorDate
1998 :
http://library.link/vocab/relatedWorkOrContributorName
  • Facelli, Julio C
  • Dios, Angel C. de
  • American Chemical Society
  • American Chemical Society
  • American Chemical Society
Series statement
ACS symposium series
Series volume
732
http://library.link/vocab/subjectName
  • Nuclear magnetic resonance spectroscopy
  • Molecular structure
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Polymers
  • Quantum Theory
  • Proteins
  • Catalysis
  • Static Electricity
  • Electromagnetic Phenomena
  • Carbon Monoxide
  • Water
  • Methane
  • Carbon
  • Actinoid Series Elements
  • Fluorobenzenes
  • Fluorine
  • Oxygen
  • Peptides
  • Alanine
  • Rhodopsin
  • Rhodopsins, Microbial
  • Purines
  • Hydrogen
  • Nucleic Acids
  • Alkenes
  • Transition Elements
  • Silanes
  • Magnesium Chloride
  • Aluminum Compounds
  • Oxides
  • Phosphates
  • Phosphorus
  • Adsorption
  • SCIENCE
  • Molecular structure
  • Nuclear magnetic resonance spectroscopy
  • NMR-Spektroskopie
  • Chemische Verschiebung
  • Kongress
  • Chemistry
  • Physical Sciences & Mathematics
  • Analytical Chemistry
  • Ressonância magnética nuclear (congressos)
  • Espectroscopia (congressos)
  • Spectrocopie de la résonance magnétique nucléaire
  • Structure moléculaire
Label
Modeling NMR chemical shifts : gaining insights into structure and environment, Julio C. Facelli, editor, Angel C. de Dios, editor
Instantiates
Publication
Note
  • Title from PDF title page (ACS publications, viewed Aug 24, 2009)
  • Developed from the Second International Symposium on NMR Chemical Shifts held at the 216th National Meeting of the American Chemical Society, Boston, Mass., Aug. 23-26, 1998
Bibliography note
Includes bibliographical references and indexes
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
Recent advances in nuclear magnetic shielding theory and computational methods / Cynthia J. Jameson -- Modeling NMR chemical shifts in polymers and amorphous matter / Isao Ando, Shigeki Kuroki, Hiromichi Kurosu, Masahito Uchida, and Takeshi Yamanobe -- NMR and quantum chemistry of proteins and model systems / Christina M. Szabo, Lori K. Sanders, William Arnold, Joshua S. Grimley, Nathalie Godbout, Michael T. McMahon, Benjamin Moreno, and Eric Oldfield -- NMR in catalysis : theoretical and experimental approaches / John B. Nicholas and James F. Haw -- Effects of a static electric field on molecular magnetic properties employing the CTOCD method : shielding polarizabilities of CO, H2O, and CH4 compounds / M.B. Ferraro, M.C. Caputo, and C. Ridruejo -- Extremely fast calculation of 13C chemical shift tensors using the bond polarization theory / Ulrich Sternberg and Wolfram Priess -- Covering the entire periodic table : relativistic density functional calculations of NMR chemical shifts in diamagnetic actinide compounds / Georg Schreckenbach, Stephen K. Wolff, and Tom Ziegler -- The effect of electron correlation on the 19F chemical shifts in fluorobenzenes / Peter B. Karadakov, Graham A. Webb, and James A. England -- 17O NMR chemical shifts in peptides / S. Kuroki, K. Yamauchi, Hiromichi Kurosu, S. Ando, Isao Ando, A. Shoji, and T. Ozaki -- A conformational study of the L-alanine residue in polypeptides by ab initio 13C NMR shielding calculation / Hiromichi Kurosu, Kouji Fukuyama, Shigeki Kuroki, and Isao Ando -- 13C chemical shift-conformation relationship in the chromophores of rhodopsin and bacteriorhodopsin / Minoru Sakurai, Mitsuhito Wada, Hirohiko Houjou, Naoki Asakawa, and Yoshio Inoue -- Modeling of the 15N and 13C chemical shift tensors in purine / Julio C. Facelli, Jian Zhi Hu, Mark S. Solum, Ronald J. Pugmire, and David M. Grant -- Effects of hydrogen bonding on 1H chemical shifts / Yufeng Wei and Ann E. McDermott -- An empirical analysis of proton chemical shifts in nucleic acids / Annick Dejaegere, Richard A. Bryce, and David A. Case -- A new proton NMR shielding model for alkenes / Ned H. Martin, Noah W. Allen, III, Everett K. Minga, Sal T. Ingrassia, and Justin D. Brown -- The NMR chemical shift : local geometry effects / Angel C. de Dios, Jennifer L. Roach, and Ann E. Walling -- Correlations between transition-metal NMR chemical shifts and reactivities / M. Bühl -- Calculated chemical shielding tensors as an aid to elucidating the method of attachment of alkoxysilanes to magnesium chloride / E.A. Moore and N.J. Clayden -- Aluminum magnetic shielding tensors and electric field gradients for aluminum(I) hydride, aluminum(I) isocyanide, and the aluminum(I) halides : ab initio calculations / Myrlene Gee and Roderick E. Wasylishen -- Modeling 17O NMR tensors (efg and chemical shifts) in oxides and polyoxometallates / Marc Henry -- Local and long-range effects on NMR shieldings in main-group metal oxides and nitrides / J.A. Tossell -- Ab initio calculations of 31P NMR chemical shielding anisotropy tensors in phosphates : the effect of geometry on shielding / Todd M. Alam -- Application of nuclear shielding surfaces to the fundamental understanding of adsorption and diffusion in microporous solids / Cynthia J. Jameson, A. Keith Jameson, Angel C. de Dios, Rex E. Gerald, II, Hyung-Mi Lim, and Pavel Kostikin
Control code
432696679
Extent
1 online resource (x, 373 pages)
Form of item
online
Isbn
9780841217256
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
illustrations.
Reproduction note
Electronic reproduction.
Specific material designation
remote
System control number
(OCoLC)432696679
System details
Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002.
Label
Modeling NMR chemical shifts : gaining insights into structure and environment, Julio C. Facelli, editor, Angel C. de Dios, editor
Publication
Note
  • Title from PDF title page (ACS publications, viewed Aug 24, 2009)
  • Developed from the Second International Symposium on NMR Chemical Shifts held at the 216th National Meeting of the American Chemical Society, Boston, Mass., Aug. 23-26, 1998
Bibliography note
Includes bibliographical references and indexes
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
Recent advances in nuclear magnetic shielding theory and computational methods / Cynthia J. Jameson -- Modeling NMR chemical shifts in polymers and amorphous matter / Isao Ando, Shigeki Kuroki, Hiromichi Kurosu, Masahito Uchida, and Takeshi Yamanobe -- NMR and quantum chemistry of proteins and model systems / Christina M. Szabo, Lori K. Sanders, William Arnold, Joshua S. Grimley, Nathalie Godbout, Michael T. McMahon, Benjamin Moreno, and Eric Oldfield -- NMR in catalysis : theoretical and experimental approaches / John B. Nicholas and James F. Haw -- Effects of a static electric field on molecular magnetic properties employing the CTOCD method : shielding polarizabilities of CO, H2O, and CH4 compounds / M.B. Ferraro, M.C. Caputo, and C. Ridruejo -- Extremely fast calculation of 13C chemical shift tensors using the bond polarization theory / Ulrich Sternberg and Wolfram Priess -- Covering the entire periodic table : relativistic density functional calculations of NMR chemical shifts in diamagnetic actinide compounds / Georg Schreckenbach, Stephen K. Wolff, and Tom Ziegler -- The effect of electron correlation on the 19F chemical shifts in fluorobenzenes / Peter B. Karadakov, Graham A. Webb, and James A. England -- 17O NMR chemical shifts in peptides / S. Kuroki, K. Yamauchi, Hiromichi Kurosu, S. Ando, Isao Ando, A. Shoji, and T. Ozaki -- A conformational study of the L-alanine residue in polypeptides by ab initio 13C NMR shielding calculation / Hiromichi Kurosu, Kouji Fukuyama, Shigeki Kuroki, and Isao Ando -- 13C chemical shift-conformation relationship in the chromophores of rhodopsin and bacteriorhodopsin / Minoru Sakurai, Mitsuhito Wada, Hirohiko Houjou, Naoki Asakawa, and Yoshio Inoue -- Modeling of the 15N and 13C chemical shift tensors in purine / Julio C. Facelli, Jian Zhi Hu, Mark S. Solum, Ronald J. Pugmire, and David M. Grant -- Effects of hydrogen bonding on 1H chemical shifts / Yufeng Wei and Ann E. McDermott -- An empirical analysis of proton chemical shifts in nucleic acids / Annick Dejaegere, Richard A. Bryce, and David A. Case -- A new proton NMR shielding model for alkenes / Ned H. Martin, Noah W. Allen, III, Everett K. Minga, Sal T. Ingrassia, and Justin D. Brown -- The NMR chemical shift : local geometry effects / Angel C. de Dios, Jennifer L. Roach, and Ann E. Walling -- Correlations between transition-metal NMR chemical shifts and reactivities / M. Bühl -- Calculated chemical shielding tensors as an aid to elucidating the method of attachment of alkoxysilanes to magnesium chloride / E.A. Moore and N.J. Clayden -- Aluminum magnetic shielding tensors and electric field gradients for aluminum(I) hydride, aluminum(I) isocyanide, and the aluminum(I) halides : ab initio calculations / Myrlene Gee and Roderick E. Wasylishen -- Modeling 17O NMR tensors (efg and chemical shifts) in oxides and polyoxometallates / Marc Henry -- Local and long-range effects on NMR shieldings in main-group metal oxides and nitrides / J.A. Tossell -- Ab initio calculations of 31P NMR chemical shielding anisotropy tensors in phosphates : the effect of geometry on shielding / Todd M. Alam -- Application of nuclear shielding surfaces to the fundamental understanding of adsorption and diffusion in microporous solids / Cynthia J. Jameson, A. Keith Jameson, Angel C. de Dios, Rex E. Gerald, II, Hyung-Mi Lim, and Pavel Kostikin
Control code
432696679
Extent
1 online resource (x, 373 pages)
Form of item
online
Isbn
9780841217256
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
illustrations.
Reproduction note
Electronic reproduction.
Specific material designation
remote
System control number
(OCoLC)432696679
System details
Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002.

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