Accurate ionization energies are essential for understanding the electronic structures of atoms and molecules and benchmarking quantum-chemical methods. We report the calculated ionization energies of the H, C, N, O, F, P, and S atoms using several q...
The present work deals with the computational study of HC3N
There has been a growing interest in quantitative predictions of the intermolecular binding energy of large complexes. One of the most important quantum chemical techniques capable of such predictions is the domain-based local pair natural orbital (D...
This study investigates the dielectric properties of conductive biocomposites (CBs), which are integral to the development of advanced materials for flexible electronics and medical devices. A novel method employing Microwave Reflectometry (MR) is in...
Accurate estimates of intermolecular interaction energy, ΔE, are crucial for modeling the properties of organic electronic materials and many other systems. For a diverse set of 50 dimers comprising up to 50 atoms (Set50-50, with 7 of its membe...
There have been attempts, both experimental and based on density-functional theory (DFT) modeling, at understanding the factors that govern the electronic conductance behavior of single-stacking junctions formed by pi-conjugated materials in nanogaps...
Cyanobacterial Blooms (CBs) are an ecological and public health problem since they may be followed by the production of secondary metabolites, which are toxic for humans and other animals. This threatens the life of multiple species and prevents the...
It has been recognized that the C–H⋯O structural motif can be present in destabilizing as well as highly stabilizing intermolecular environments. Thus, it should be of interest to describe the strength of the C–H⋯O hydrogen bo...
The benzene dimer (BD) is an archetypal model of π∙∙∙π and C–H∙∙∙π noncovalent interactions as they occur in its cofacial and perpendicular arrangements, respectively. The enthalpic stabilization of...
Under changing environments, the most widely used non-stationary flood frequency analysis (NFFA) method is the generalized additive models for location, scale and shape (GAMLSS) model. However, the model structure of the GAMLSS model is relatively co...
Stationary points for four geometrically different states of methylene: bent and linear triplet methylene, bent and linear singlet methylene were investigated using the highly reliable post-HF CCSD(T) method. Extrapolations to the CCSD(T) basis set (...
Liquid crystal (LC) phases typically show anisotropic alignment-dependent properties, such as viscosity and dielectric permittivity, so it stands to reason that LCs also have anisotropic interfacial tensions. Measuring the interfacial tension
Capacitance measurements have been extensively used to measure the anchoring extrapolation length L at a nematic–substrate interface. These measurements are extremely delicate because the value found for L often critically depends on the sample thick...
Geometries, equilibrium dissociation energies (De), intermolecular stretching, and quadratic force constants (kσ) determined by ab initio calculations conducted at the CCSD(T)/aug-cc-pVTZ level of theory, with De obtained by using the complete...
High-precision two-dimensional intermolecular potential energy surfaces (PESs) for Rg–CuF (Rg = Ar, Kr, Xe) were constructed at the coupled-cluster singles and doubles with non-iterative triples [CCSD(T)] level by employing aug-cc-pVXZ (X = D,...
We report a computational study of the potential energy surface (PES) and vibrational bound states for the ground electronic state of
Geometries, equilibrium dissociation energies (De), and intermolecular stretching, quadratic force constants (kσ) are presented for the complexes B⋯CO2, B⋯N2O, and B⋯CS2, where B is one of the following Lewis bases: CO, HCCH, H2S, HCN, H2O, PH3...
Conformational/tautomeric transformations for X=CH–CH=Y structures (X = CH2, O, NH and Y = NH) have been studied in the gas phase, in dichloromethane and in aqueous solutions. The paper is a continuation of a former study where s-cis/s-trans conform...