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…
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…