A force field of the triclinic framework of AlPO(4)-34, important in methanol-hydrocarbon conversion reactions, was developed using an empirical potential function. Molecular dynamics simulation of an AlPO(4)-34 triclinic framework segment of 1216 atoms, containing the template molecules isopropylamine and water, was performed with explicit consideration of atomic charges. The average RMS diffe...

In addition to its metal-insulator transition (MIT), VO2 exhibits a rich phase behavior of insulating monoclinic (M1,M2) and triclinic (T) phases. By using micro-Raman spectroscopy and independent control of temperature and uniaxial strain in individual single-crystal microbeams, we map these insulating phases with their associated structural changes as represented by their respective phonon fr...

Three complexes, namely [Co(dmtp)₂(OH₂)₄][CoCl₄] (1), [Co(dmtp)₂Cl₂] (2) and [Co(dmtp)₂(OH₂)₄]Cl₂∙2H₂O (3) (dmtp: 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine), were synthesized and characterized by spectral (IR, UV-Vis-NIR), and magnetic measurements at room temperature, as well as single crystal X-ray diffraction. Complex (1) crystallizes in monoclinic system (space group C2/c), complex (2) a...