نتایج جستجو برای: density functional calculations

تعداد نتایج: 1040617  

Journal: :physical chemistry research 0
vahid saheb kerman university

the hydrogen abstraction reaction of oh radical with ch3ch2ocf2chf2 (hfe-374pc2) is investigated theoretically by semi-classical transition state theory. the stationary points on the potential energy surface of the reaction are located by using kmlyp density functional method along with 6-311++g(d,p) basis set. vibrational anharmonicity coefficients, xij, required for semi-classical transition ...

Journal: :Journal of Materials Science: Materials in Electronics 2017

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