In this paper, electronic, structural, and spectroscopic properties of mono-, di-, tri-, andtetrafluorothiophenes and their radical cations are studied using the density functional theory andB3LYP method with 6-311++G** basis set. Also the effects of the number and position of thesubstituent on the electrochemical properties of the thiophene ring have been studied usingoptimized structures obta...

For a variety of density functional theories, we examined the ground-state properties of the water monomer (geometry, vibrational frequencies, dipole moment, polarizability) and dimer (geometry, vibrational frequencies, bond energy, and barrier heights for the transition states for the interchange of hydrogen atoms within the dimer). Thus, we considered LDA (SVWN), seven pure GGA methods (BLYP,...

this research concentrates on the effects of low frequency, vertical mechanical vibration during solidification on the microstructure and mechanical properties of a380 aluminum alloy. two series of sr-modified and al-5ti-b grain refined a380 alloy samples were solidified in both static and dynamic conditions in the frequency and amplitude of 60 hz and 0.2 m, respectively. their physical, micro-...

the one-third paradigm of pbe0 density functional, pbe0-1/3, has shown to be a successful method for various properties. in this paper, the applicability of pbe0-1/3 is put into broader perspective for transition metals chemistry. as a comparative study, the performance of pbe0 and pbe0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

the course of consecutive experiments in this report aimed to a research or introductory identification about mechanical and acoustical properties of maple (acer velutinum) wood. studied factors were included quality factor (due to internal friction), acoustic coefficient, acoustical conversion efficiency as well as the modulus of elasticity (young’s modulus) which they were all accomplished us...