Near-infrared (NIR) spectroscopy involves the spectral region of 12 500− 4000 cm− 1 (800−
2500 nm). This is the region where bands due to electronic transitions as well as those due …

Conspectus Over the past five decades, significant progress has been made in the field of
anion recognition with a diverse variety of synthetic receptors because of the fundamental …

Bond order is an important concept for understanding the nature of a chemical bond. In this
work, we propose a novel definition of bond order, called the Laplacian bond order (LBO) …

Three new eco-friendly imidazolium-based ionic liquid derivatives with different chain
lengths:[Eth-IM+, Br-],[Met-IM+, Br-] and [Prop-IM+, Br-] on mild steel in 1 M HCl was …

Heretofore disconnected experimental observations are combined with a theoretical study to
develop a model of the chemical composition of the edges of graphene sheets in both flat …

First, different approaches to detect hydrogen bonds and to evaluate their energies are
introduced newly or are extended. Supermolecular interaction energies of 256 dimers, each …

Single molecule reactions have been studied between nickel oxyhydroxide, urea, and the
hydroxide ion to understand the process of urea dissociation into ammonia, isocyanic acid …

To be able to model complex biological membranes in a more realistic manner, the force
field Slipids (Stockholm lipids) has been extended to include parameters for sphingomyelin …

The solid electrolyte interphase (SEI) passivating layer that grows on all battery electrodes
during cycling is critical to the long-term capacity retention of lithium-ion batteries. Yet, it is …

Quantum chemical calculations of geometries and vibrational wavenumbers of N-2 (methoxy
phenyl) acetamide (N2MPA) in the ground state were carried out by using density functional …