An algorithm based on molecular electrostatic potential (MESP) and molecular tailoring approach (MTA) for building energetically favorable molecular clusters is presented. This algorithm is tested on prototype (CO2)n clusters with n 13, 20, and 25 to explore their structure, energetics, and properties. The most stable clusters in this series are seen to show more number of triangular motifs. Ma...

In this study, two new salicylideneaniline derivative compounds which are an isomer of each other have been synthesized and characterized by X-Ray Diffraction (XRD) technique, IR spectroscopy, and theoretical method. While (E)-4-(dihydroxyamino)-2-(((4-fluorophenyl)imino) methyl)phenol (1), crystalizes triclinic P-1 space group, (E)-4-(dihydroxyamino)-2-(((3-fluorophenyl)im...

This work concerns a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the m-nitrophenol molecule (m-NPH) known for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed using the D...

purification of drinking and industrial water required usage of high molecular weight polymer to cause flocculation process of dispersed suspension of contaminants. polyelectrolytes, including ionic polyacrylamide are especially appropriate for these purposes, because in this case the suspension stability can be controlled by both steric and electrostatic forces. thus the influence of solution ...

This paper describes the role of tetraalkylammonium counterions [NR4+, R = -CH3, -CH2CH3, -(CH2)2CH3, or -(CH2)3CH3] in gating the electrostatic potential at the interface between the 6-mercaptohexanoate (MHA) ligand shell of a PbS quantum dot (QD) and water. The permeability of this ligand shell to a negatively charged anthraquinone derivative (AQ), measured from the yield of electron transfer...

We describe an Ewald-summation method to incorporate long-range electrostatic interactions into fragment-based electronic structure methods for periodic systems. The present method is an extension of the particle-mesh Ewald technique for combined quantum mechanical and molecular mechanical (QM/MM) calculations, and it has been implemented into the explicit polarization (X-Pol) potential to illu...

With a layered structure, layered double hydroxide (LDH) has potential applications in remediation of anionic contaminants, which has been a hot topic for recent years. In this study, a Cl type Mg-Al hydrotalcite (Cl-LDH) was prepared by a co-precipitation method. The adsorption process of three pharmaceuticals and personal care products (PPCPs) [tetracycline (TC), diclofenac sodium (DF), chlor...

Accurate and fast evaluation of electrostatic interactions in molecular systems is one of the most challenging tasks in the rapidly advancing field of macromolecular chemistry and drug design. Electrostatic interactions are of crucial importance in biological systems. They are well represented by quantum mechanical methods; however, such calculations are computationally expensive. In this study...

Accurate structure factors have been measured for the two known conformational polymorphs (A and B) of famotidine up to a maximum resolution of sin(theta)/lambda = 1.2 A(-1) at 100 K using a conventional X-ray source and a CCD-based diffractometer. The experimental electron-density distribution was modelled using a multipole model and the interatomic interactions were analysed following the ato...