First Principles Investigation of Noncovalent Complexation: A [2.2.2]-Cryptand Ion-Binding Selectivity Study

ChemPhysChem ◽  
2008 ◽  
Vol 9 (14) ◽  
pp. 1989-1996 ◽  
Author(s):  
Joe W. Su ◽  
Ronald R. Burnette
Keyword(s):  
First Principles ◽  
Ion Binding ◽  
Binding Selectivity

13C NMR study of the ion-binding selectivity of a new ammonium ionophore

2008 ◽  
Vol 46 (10) ◽  
pp. 955-961 ◽  
Author(s):  
W. Grant McGimpsey ◽  
Ernesto Soto ◽  
Peter F. Driscoll ◽  
Cheryl Nowak ◽  
John S. Benco ◽  
...  
Keyword(s):  
13C Nmr ◽  
Ion Binding ◽  
Binding Selectivity ◽  
Nmr Study

Optical properties of prodigiosin and obatoclax: action spectroscopy and theoretical calculations

2015 ◽  
Vol 17 (39) ◽  
pp. 25946-25955 ◽  
Author(s):  
Evangeline Drink ◽  
Philippe Dugourd ◽  
Elise Dumont ◽  
Nils Aronssohn ◽  
Rodolphe Antoine ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Theoretical Calculations ◽  
Ion Binding ◽  
First Principles Calculations ◽  
Action Spectroscopy ◽  
Counter Ion ◽  
Counter Ion Binding

Action spectroscopy and first principles calculations are performed to characterize the optical properties of prodigiosin, and its sensibility to protonation, counter-ion binding, and isomerization.

Molecular Recognition and Hydration Energy Mismatch Combine To Inform Ion Binding Selectivity at Aqueous Interfaces

2020 ◽  
Vol 124 (49) ◽  
pp. 10171-10180
Author(s):  
Jennifer F. Neal ◽  
Ankur Saha ◽  
Mia M. Zerkle ◽  
Wei Zhao ◽  
Mickey M. Rogers ◽  
...  
Keyword(s):  
Molecular Recognition ◽  
Ion Binding ◽  
Hydration Energy ◽  
Binding Selectivity ◽  
Aqueous Interfaces

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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