Self-Assembly Behavior of Amphiphilic Block Copolymer/Nanoparticle Mixture in Dilute Solution Studied by Self-Consistent-Field Theory/Density Functional Theory

2007 ◽  
Vol 40 (15) ◽  
pp. 5582-5592 ◽  
Author(s):  
Liangshun Zhang ◽  
Jiaping Lin ◽  
Shaoliang Lin
Keyword(s):  
Field Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Dilute Solution ◽  
Functional Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Assembly Behavior

scholarly journals Self-assembly Behavior of Symmetrical Linear ABCA Tetrablock Copolymer: A Self-consistent Field Theory Study

2018 ◽  
Vol 36 (7) ◽  
pp. 888-896 ◽  
Author(s):  
Dan Liu ◽  
Ying-Ying Wang ◽  
Ying-Chun Sun ◽  
Yuan-Yuan Han ◽  
Jie Cui ◽  
...  
Keyword(s):  
Field Theory ◽  
Self Assembly ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Assembly Behavior

Self-consistent field theory investigation of directed self-assembly in cylindrical confinement

2014 ◽  
Vol 53 (2) ◽  
pp. 142-153 ◽  
Author(s):  
Nabil Laachi ◽  
Kris T. Delaney ◽  
Bongkeun Kim ◽  
Su-Mi Hur ◽  
Robert Bristol ◽  
...  
Keyword(s):  
Field Theory ◽  
Self Assembly ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

On the dissociation energy of Ti(OH2)+. An MCSCF, CCSD(T), and DFT study

1996 ◽  
Vol 74 (10) ◽  
pp. 1824-1829 ◽  
Author(s):  
A. Irigoras ◽  
J.M. Ugalde ◽  
X. Lopez ◽  
C. Sarasola
Keyword(s):  
Dissociation Energy ◽  
Density Functional ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Effective Core Potentials

The dissociation energy of the Ti(OH2)+ ion–molecule complex was calculated by the multiconfigurational self-consistent field theory, coupled cluster theory, and two density functional theory based methods, using both all-electron basis sets and effective core potentials. The calculations show that approximate density functional theory gives results in better agreement with experiment than either the multiconfigurational self-consistent field theory or the coupled cluster theory, with both all-electron basis sets and effective core potentials. Nevertheless, the optimized geometries and harmonic vibration frequencies are very similar, irrespective of the level of theory used. The interconfigurational energy ordering of the two valence electronic configurations dn−1s and dn−2s2 of the 4F electronic state of the titanium cation were also calculated and are discussed. Key words: ab initio, dissociation energy, ion–molecule complex, effective core potentials, transition metals.

Sign in / Sign up

Export Citation Format

Share Document