The Calculation of NMR Parameters by Density-Functional Theory: An Approach Based on Gauge Including Atomic Orbitals

The Calculation of NMR Parameters by Density-Functional Theory: An Approach Based on Gauge Including Atomic Orbitals

Author(s):

Publication title:

Chemical applications of density-functional theory : developed from a symposium sponsored by the Division of Physical Chemistry and the Division of Computers in Chemistry at the 209th National Meeting of the American Chemical Society, Anaheim, California, April 2-6, 1995

Title of ser.:

ACS symposium series

Ser. no.:

629

Pub. Year:

1996

Page(from):

328

Pub. info.:

Washington, DC: American Chemical Society

ISSN:

00976156

ISBN:

9780841234031 [0841234035]

Language:

English

Call no.:

A05800/629

Type:

Conference Proceedings

Details

TDL ID:	ZA00018965
Series ID:	PA00000004
Conf. info. (Name):	National Meeting of the American Chemical Society
Conf. info. (Number):	209th
Conf. info. (Venue):	Anaheim, CA, USA
Conf. info. (Date):	1995.04.02-1995.04.06

Similar Items:

1 Conference Proceedings Covering the Entire Periodic Table: Relativistic Density Functional Calculations of NMR Chemical Shifts in Diamagnetic Actinide Compounds Schreckenbach, Georg, Wolff, Stephen K., Ziegler, Tom American Chemical Society	7 Conference Proceedings Density functional Approach to Molecular Structure and Atomic Scattering Gross U. K. E., Toepfer A., Jacob B., Horbatsch M., Ludde J. H., Dreizler M. R. Plenum Press
2 Conference Proceedings Periodic Trends in the Bond Energies of Transition Metal Complexes: Density Functional Theory Ziegler, Tom, Tschinke, Vincenzo American Chemical Society	8 Conference Proceedings Description of Atomic Species in Dense Plasmas Using a Density-Functional-Theory Approach Perrot F. Plenum Press
3 Conference Proceedings Density-Functional Methods in Chemistry: An Overview Laird, Brian B., Ross, Richard B., Ziegler, Tom American Chemical Society	9 Conference Proceedings Density Functional Calculations for Atomic Clusters Harries J. Plenum Press
4 Conference Proceedings Periodic trends in bond energies: a density functional study Ziegler, Tom American Chemical Society	10 Conference Proceedings (253aq) Structural Changes on Coordination Polymer Ligands (CPL-bpp) Induced By CO2: Theoretical Study Based on Density Functional Theory and Grand Canonical … Paul Meza-Morales, Maria Curet-Arana American Institute of Chemical Engineers
5 Conference Proceedings Calculation of Bonding Energies by the Hartree-Fock Slater Transition State Method, Including Relativistic Ziegler Tom PLENUM PRESS	11 Conference Proceedings Analytic Second Derivatives of Molecular Energies: Density-Functional Implementation of Perturbations Due to Nuclear Displacements Jacobsen, Heiko, Berces, Attila, Swerhone, David P., Ziegler, Tom American Chemical Society
6 Conference Proceedings A GUIDE TO DENSITY FUNCTIONAL THEORY AND ITS PRACTICAL APPLICATIONS TO THE ENERGETICS OF ORGANOMETALLIC SPECIES Ziegler T. Kluwer Academic Publishers	12 Conference Proceedings (757e) Fourier Space Based Approach to Classical Density Functional Theory Stepan Hlushak, Clare McCabe, Peter T. Cummings American Institute of Chemical Engineers

1

2

3

4

5

6

7

8

9

10

11

12