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

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

An ab initio and data mining study on aromatic–amide interactions

1999 ◽  
Vol 310 (3-4) ◽  
pp. 323-332 ◽  
Author(s):  
Guilin Duan ◽  
Vedene H. Smith ◽  
Donald F. Weaver
Keyword(s):  
Data Mining ◽  
Ab Initio ◽  
Aromatic Amide

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

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
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