Yazar "Evecen, M." için listeleme
-
First principles studies of hydrogen sulfide adsorption and dissociation on NiAl(110)-(2x2)
Evecen, M.; Cakmak, M. (NATL INST OPTOELECTRONICS, 2013)The molecular and dissociative adsorption of H2S molecule on NiAl(110) surface is examined using density functional theory (DFT). We have considered the five possible adsorption sites given in Fig.1. We have found that the ... -
The Structural, Elastic, Electronic, Thermodynamic and Vibrational Properties of Protactinium Monocarbide (PaC) from First-Principles Calculations
Ciftci, Y. O.; Coban, C.; Aydin, S.; Tatar, A.; Evecen, M. (AMER SCIENTIFIC PUBLISHERS, 2016)The structural, elastic, electronic, thermodynamic, and vibrational properties of protactinium monocarbide (PaC), which crystallizes in NaCl-type phase (B1), were studied by performing ab-initio calculations based on density ... -
Theoretical investigation of the electronic structure, elastic, dynamic properties of intermetallic compound NiBe under pressure
Evecen, M.; Ciftci, Y. O. (Springer, 2021)From the beryllide group, NiBe is a hybrid material of CsCl (B2) type structure and presents a large range of stoichiometry. In this paper, we have studied the structural, electronic, elastic, and dynamic properties of ... -
Vibrational spectroscopic studies, HOMO-LUMO, conformational, atomic charge and MEP analyses of ethyl 2-(3-benzoylthioureido)-acetate based on DFT calculations
Evecen, M. (NATL INST OPTOELECTRONICS, 2016)The optimized parameters, vibrational frequencies, and corresponding vibrational assignments of ethyl 2-(3-benzoylthioureido)-acetate have been presented and its energetic values have been calculated by using Density ...
