Visualizing the Avogadro Number
BackgroundOn the occasion of the redefinition of the Avogadro constant in May 2019, a brief history and some didactic reflections on its magnitude are presented.PurposeSome analogies are reviewed and others…
Novel copolymers of vinyl acetate. 4. Halogen ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates
Novel copolymers of vinyl acetate and halogen ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates, RPhCH=C(CN)CO2C2H5 (where R is 2-Br, 3-Br, 4-Br, 2-Cl, 3-Cl, 4-Cl, 2-F, 3-F, 4-F, 2,3-dichloro, 2,4-dichloro, 2,6-dichloro, 3,4-dichloro, 2,4-difluoro, 2-bromo-3,4-dimethoxy) were…
Electrification of a Milstein-type Catalyst for Alcohol Reformation
Novel energy and atom efficiency processes will be keys to develop the sustainable chemical industry of the future. Electrification could play an important role, by allowing to fine-tune energy input…
A Hessian free method to prevent zero-point energy leakage in classical trajectory simulation
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…
GoldLeish: gold(I) Complexes as Oral Drug Candidates to Treat Leishmaniasis are Potent Trypanothione Reductase Inhibitors and Exert in vivo Efficacy
The drugs {currently|presently|at present|at the moment} {used|utilized|employed|utilised|applied|made use of} to treat leishmaniasis have limitations {concerning|regarding} {cost|price|expense}, efficacy and {safety|security}, {making|creating|producing|generating} urgent the {search for|look for} new therapeutic approaches. {Here|Right here}…
A Bond Bundle Case Study of Diels-Alder Catalysis Using Oriented Electric Fields
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…
Directed Evolution of a Ketone Synthase for Efficient and Highly Selective Functionalization of Internal Alkenes by Accessing Reactive Carbocation Intermediates
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…
Must be the wave function single-valued? Ring vs. periodic boundary conditions, spinors and double rotations
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…
Predicting the Redox Potentials of Phenazine Derivatives using DFT Assisted Machine Learning
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…
Unusual milk oligosaccharides and the biosynthetic pathways
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…