Sublattice melting is the loss of order one lattice component in binary or ternary ionic crystals upon increase temperature. A related transition has been predicted colloidal crystals. To understand nature this transition, we study delocalization self-assembled, size asymmetric using a generalized molecular dynamics model. Focusing on BCC lattices, observe smooth change from localized-to-deloca...

amide-iminol tautomerism was studied for ionized oxamic acid (oa+•) in the gas phase using thedft method with the ub3lyp functional and various basis sets {6-31++g(d,p), 6-311+g(d,p), and augcc-pvdz}. among twenty tautomers-rotamers possible for oa+•, eleven isomers were found to bethermodynamically stable. similarly as for the neutral molecule, ionization (oa → oa+• + e) favors theamidization ...

the concept of resonance assisted hydrogen bond (rahb), which usually occurs in b diketons, has a remarkable role in chemistry. these molecules, which contain heteroatom particularly o and n, are species with biological interest in protein folding and dna pairing. therefore, the amplification of hydrogen bonds strength by substituents may be important in life sciences. in the current research, ...

The non-Hermitian skin effect (NHSE) in lattice systems depicts the exponential localization of eigenstates at system's boundaries. It has led to a number counter-intuitive phenomena and challenged our understanding bulk-boundary correspondence topological systems. This work aims investigate how NHSE in-gap edge states compete with each other, several representative static periodically driven 1...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

Topological indices are the numerical value associated with chemical constitution purporting for correlation ofchemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is adelightful playground for the exploration of proof techniques in Discrete Mathematics and its results haveapplications in many areas of sciences. One of the useful indices ...

Conjugated polymers with cyclic structures are interesting because their symmetry leads to unique electronic properties. Recent advances in Vernier templating now allow large shape-persistent fully conjugated porphyrin nanorings to be synthesized, exhibiting unique electronic properties. We examine the impact of different conformations on exciton delocalization and emission depolarization in a ...

We discuss various factors that determine the performance of electron energy-loss spectroscopy (EELS) and energy-filtered (EFTEM) imaging in a transmission electron microscope. Some of these factors are instrumental and have undergone substantial improvement in recent years, including the development of electron monochromators and aberration correctors. Others, such as radiation damage, delocal...

Solution-phase transient dc photoconductivity (TDCP) measurements are used to address the question of exciton localization/delocalization in strongly coupled oligomeric porphyrins and in well-defined, higher-order assemblies of oligomers (ladder and prism assemblies). The approach used is determination of the excited-state excess polarizability volume, Delta alpha(V)--a quantity known to report...