Ab initio study on the (O2–HCl)+ complex
نویسندگان
چکیده
منابع مشابه
Ab Initio Study of Vinblastine-Tubulin Anticancer Complex
Vinblastine is an important anticancer agent known to diminish microtubule assembly. Ab initio calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. The aims of this work are discovery the best optimized structure and thermodynamic properties of vinblastine-tubulin complex ...
متن کاملab initio study of vinblastine-tubulin anticancer complex
vinblastine is an important anticancer agent known to diminish microtubule assembly. ab initio calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. the aims of this work are discovery the best optimized structure and thermodynamic properties of vinblastine-tubulin complex and compa...
متن کاملAb initio study on copper ferrite
The impact of cation distribution on electronic structure and magnetic properties is investigated by the first-principle calculation. The structure optimization is based on generalized gradient approximation GGA exchange-correlation and projector augmented wave method. The optimized structures of inverse and normal copper ferrite are tetragonal c /a=1.06 and cubic, respectively. The optimized s...
متن کاملAb initio study on the variation of stacking interactions of aniline and hydrated aniline systems
The use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. The differences in the stacking energies of variousaromatic molecular structures are found significant. It is also very important for identifying the mostfavor...
متن کاملTheoretical study on the Rydberg states of NeH: Ab initio quantum defect and complex coordinate calculations
Ab initio calculations have been carried out on the potential energy curves of the Rydberg states of NeH up to 3d . Quantum defect functions have been calculated from the ab initio potentials and potential energy curves and vibrational levels for higher n (s ,p ,d) Rydberg states have been generated. The interaction of the 2p B P state with the 2s and 2p , A S and C S states and their predissoc...
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: Chemical Physics Letters
سال: 2004
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2004.08.097