This review article summarizes the last few decades of research on nickel hydroxide, an
important material in physics and chemistry, that has many applications in engineering …

The purpose of this review is to demonstrate advances, challenges and perspectives of
quantum chemical approaches in molecular spectroscopy of the condensed phase …

The present work utilizes Raman and infrared (IR) spectroscopy, supported by X-ray
diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) to re-examine the fine …

Conventional synthesis techniques for high entropy materials often require prolonged
processes or the use of complex fabrication steps. Here, we report on a scalable method to …

A sustainable way to recover phosphorus (P) in swine wastewater involves a preliminary
step of P dissolution followed by the separation of particulate organic matter. The next two …

A general and efficient implementation of the coupled perturbed Hartree-Fock (CPHF)
scheme in the CRYSTAL06 code that applies to systems periodic in one dimension …

Molecular scale understanding of the structure and properties of aqueous interfaces with
clays, metal (oxy-) hydroxides, layered double hydroxides, and other inorganic phases is …

Structural and vibrational features of hexagonal hydroxyapatite HA [Ca10 (PO4) 6 (OH) 2,
space group P63] are computed ab initio within a periodic approach using the CRYSTAL03 …

The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and
WC1LYP) in describing the infrared spectrum of forsterite, a crystalline periodic system with …

This paper reports an interpretation of the FTIR and Raman spectra of the HKUST-1 MOF in
light of an ab initio theoretical analysis of the vibrational spectra of the framework. Several …