Characterization of Metal Centers in Bioinorganic Complexes Using Ab Initio Calculations of113Cd Chemical Shifts

2003 ◽  
Vol 42 (7) ◽  
pp. 2200-2202 ◽  
Author(s):  
Srikanth S. Kidambi ◽  
Ayyalusamy Ramamoorthy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Metal Centers

Structural Characterization of Organocuprate reagents. EXAFS Spectroscopy and ab Initio Calculations

1995 ◽  
Vol 117 (50) ◽  
pp. 12489-12497 ◽  
Author(s):  
Timothy L. Stemmler ◽  
Terence M. Barnhart ◽  
James E. Penner-Hahn ◽  
Charles E. Tucker ◽  
Paul Knochel ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Characterization ◽  
Exafs Spectroscopy ◽  
Organocuprate Reagents

Characterization of the Metal−Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations

2003 ◽  
Vol 107 (43) ◽  
pp. 11893-11899 ◽  
Author(s):  
Björn Herschend ◽  
Kersti Hermansson ◽  
Maria Alfredsson ◽  
Yuri F. Zhukovskii ◽  
Eugene A. Kotomin ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Metal Ceramic

Some ab Initio Calculations on Indole, Isoindole, Benzofuran, and Isobenzofuran

1974 ◽  
Vol 29 (4) ◽  
pp. 624-632 ◽  
Author(s):  
J. Koller ◽  
A. Ažman ◽  
N. Trinajstić
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Charge Densities ◽  
Homo Lumo

Ab initio calculations in the framework of the methodology of Pople et al. have been performed on indole, isoindole, benzofuran. and isobenzofuran. Several molecular properties (dipole moments, n. m. r. chemical shifts, stabilities, and reactivities) correlate well with calculated indices (charge densities, HOMO-LUMO separation). The calculations failed to give magnitudes of first ionization potentials, although the correct trends are reproduced, i. e. giving higher values to more stable isomers. Some of the obtained results (charge densities, dipole moments) parallel CNDO/2 values.

Characterization of Aromatic−Amide(Side-Chain) Interactions in Proteins through Systematic ab Initio Calculations and Data Mining Analyses

2000 ◽  
Vol 104 (19) ◽  
pp. 4521-4532 ◽  
Author(s):  
Guilin Duan ◽  
Vedene H. Smith, ◽  
Donald F. Weaver
Keyword(s):  
Data Mining ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Side Chain ◽  
Aromatic Amide ◽  
Amide Side Chain

scholarly journals Magneto-Structural Characterization of Metallocene-Bridged Nitronyl Nitroxide Diradicals by X-Ray, Magnetic Measurements, Solid-state NMR Spectroscopy, and Ab Initio Calculations

2004 ◽  
Vol 10 (14) ◽  
pp. 3354-3354
Author(s):  
Christian Sporer ◽  
Henrike Heise ◽  
Klaus Wurst ◽  
Daniel Ruiz-Molina ◽  
Holger Kopacka ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Characterization ◽  
Solid State Nmr ◽  
Magnetic Measurements ◽  
Nitronyl Nitroxide ◽  
X Ray

Ab initio calculations on monohalogenophosphanes PH2X (X=F,Cl,Br,I), and experimental detection and characterization of PH2F and PH2Cl by high resolution infrared spectroscopy

1994 ◽  
Vol 101 (7) ◽  
pp. 5585-5595 ◽  
Author(s):  
H. Beckers ◽  
H. Bürger ◽  
R. Kuna ◽  
M. Paplewski ◽  
W. Thiel
Keyword(s):  
Infrared Spectroscopy ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Detection

Structural, Electronic and Optical Characterization of ZnO Thin Film-Seeded Platforms for ZnO Nanostructures: Sol–Gel Method Versus Ab Initio Calculations

2019 ◽  
Vol 48 (8) ◽  
pp. 5028-5038 ◽  
Author(s):  
Qais M. Al-Bataineh ◽  
A. M. Alsaad ◽  
A. A. Ahmad ◽  
A. Al-Sawalmih
Keyword(s):  
Thin Film ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Sol Gel ◽  
Optical Characterization ◽  
Zno Thin Film ◽  
Zno Nanostructures ◽  
Gel Method ◽  
Sol Gel Method

Ab initio calculations on large molecules using molecular fragments. Characterization of the zwitterion of glycine

1973 ◽  
Vol 31 (1) ◽  
pp. 75-82 ◽  
Author(s):  
Lester L. Shipman ◽  
Ralph E. Christoffersen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Fragments ◽  
Large Molecules

Characterization of adsorbed water in MIL-53(Al) by FTIR spectroscopy and ab-initio calculations

2015 ◽  
Vol 142 (12) ◽  
pp. 124702 ◽  
Author(s):  
J. M. Salazar ◽  
G. Weber ◽  
J. M. Simon ◽  
I. Bezverkhyy ◽  
J. P. Bellat
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ftir Spectroscopy ◽  
Adsorbed Water
Sign in / Sign up

Export Citation Format

Share Document