Highlights in Theoretical Chemistry - Theoretical Chemistry in Belgium
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Published By Springer Berlin Heidelberg

9783642413148, 9783642413155
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A simple DFT-based diagnostic for nondynamical correlation

2012 ◽  
pp. 251-259
Author(s):  
Uma R. Fogueri ◽  
Sebastian Kozuch ◽  
Amir Karton ◽  
Jan M. L. Martin

Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

2012 ◽  
pp. 217-224
Author(s):  
Tanguy Van Regemorter ◽  
Maxime Guillaume ◽  
Gjergji Sini ◽  
John S. Sears ◽  
Victor Geskin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Functional Theory ◽  
Transfer Processes

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction

2012 ◽  
pp. 205-215 ◽  
Author(s):  
Pierre O. Hubin ◽  
Denis Jacquemin ◽  
Laurence Leherte ◽  
Jean-Marie André ◽  
Adri C. T. van Duin ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Chemical

From atoms to biomolecules: a fruitful perspective

2012 ◽  
pp. 149-165
Author(s):  
E. Cauët ◽  
T. Carette ◽  
C. Lauzin ◽  
J. G. Li ◽  
J. Loreau ◽  
...  
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