The problem associated with the zero-point energy (ZPE) leak in classical trajectory calculations is well known. Since ZPE is a manifestation of the quantum uncertainty principle, there are no restrictions…
Bond bundles are chemical bonding regions, analogous to Bader atoms, uniquely defined according to the topology of the gradient bundle condensed charge density, itself obtained by a process of infinitesimal…
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The direct regioselective oxidation of internal alkenes to ketones could simplify synthetic routes and solve a longstanding challenge in synthesis. This reaction is of particular importance because ketones are predominant…
This is a lecture notes for undergraduate students. We try to tackle the single valuedness of spatial and double valuedness of spin functions. Also, we adress the need of spinors…
Free oligosaccharides are abundant macronutrients in milk and involved in prebiotic functions and antiadhesive binding of pathogenic bacteria to colonocytes. Despite the importance of these oligosaccharides, structural determination of oligosaccharides…
Here, four machine-learning models were employed to predict the redox potentials of phenazine derivatives in DME using DFT. A small dataset of 189 phenazine derivatives having only one type of…
Ab initio molecular dynamics (AIMD) has become one of the most popular and robust approaches for modeling complicated chemical, liquid, and material systems. However, the formidable computational cost often limits…
We present a group contribution method (SoluteGC) and a machine learning model (SoluteML) to predict the Abraham solute parameters, as well as a machine learning model (DirectML) to predict solvation…
The modification of cyclopentadienyl ligands with carefully selected substituents is a widely used strategy to tune their steric and electronic properties. We describe the synthesis of an extremely bulky penta-terphenyl…