Molecular Orbital Calculations of Interfacial Energy in Adhesion
نویسندگان
چکیده
منابع مشابه
Molecular Orbital Calculations of Cu-Halides
An ab initio HF MO theory is applied to CuX, CuX2 (X = F and Cl) and (CuCl)3. Although the detailed sequence of energy levels depends upon the basis set used, high-lying orbital energy levels have largely halogen p-like character, whereas low-lying orbital energy levels have largely Cu 3 d-like character. This is in agreement with the chemical intuition of a highly ionic character of these comp...
متن کاملEnergy Parameters in Polypeptides . 11 . Semiempirical Molecular Orbital Calculations for Model
excited-sta,te charge distribution venting such a conformation. Extended Huckel calculations confirm this assumption. The potential energy curves for the rotation of the aldehyde group away from the plane of the phenyl ring for the ground state and the excited state of benzaldehyde arising from the carbonyl (n,n*) transition are shown in Figure 7. The calculated barrier to rotation is 0.22 eV f...
متن کاملComparison of DFT methods for molecular orbital eigenvalue calculations.
We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...
متن کاملConformations of Pyrrolidinium Ion Studied by Molecular Orbital Calculations
Ab initio HF/6-3 lG(d. p) and density functional theory B3LYP/6-31G (d, p) calculations were carried out to investigate the conformations of pyrrolidinium ion. Two conformations, corresponding to twisted (C2) and envelope (Cs) forms were optimized. Vibrational analysis showed that the twisted form is at a local minimum point and the envelope form at a saddle point. The energy difference between...
متن کاملNew Insights into the Molecular Mechanism of E-Cadherin-Mediated Cell Adhesion by Free Energy Calculations.
Three-dimensional domain swapping is an important mode of protein association leading to the formation of stable dimers. Monomers associating via this mechanism mutually exchange a domain to form a homodimer. Classical cadherins, an increasingly important target for anticancer therapy, use domain swapping to mediate cell adhesion. However, despite its importance, the molecular mechanism of doma...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of The Adhesion Society of Japan
سال: 2004
ISSN: 0916-4812,2187-4816
DOI: 10.11618/adhesion.40.282