London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

Advances in theory and processing power have established computation as a valuable
interpretative and predictive tool in the discovery of new asymmetric catalysts. This tutorial …

Conspectus Modern density functional theory and powerful contemporary computers have
made it possible to explore complex reactions of value in organic synthesis. We describe …

We present a transferable MACE interatomic potential that is applicable to open-and closed-
shell drug-like molecules containing hydrogen, carbon, and oxygen atoms. Including an …

This review aims to examine literature where different force fields are compared by their
performances in conformational analysis and searching of organic molecules …

Abstract Die London'sche Dispersion, die den attraktiven Teil des Van‐der‐Waals‐
Potentials beschreibt, wurde lange als Element struktureller Stabilität in der molekularen …

Cycloadditions that involve more than six π electrons are termed higher-order cycloadditions
and are an excellent tool for solving complex synthetic challenges, as they provide direct …

Although aldol condensation is one of the most important organic reactions, capable of
forming new C–C bonds, its mechanism has never been fully established. We now conclude …

The cinchona alkaloid-derived urea-catalyzed asymmetric conjugate addition of aromatic
thiols to cycloalkenones was studied using density functional theory (DFT). Deprotonation of …

Accomplishing high diastereo-and enantioselectivities simultaneously is a persistent
challenge in asymmetric catalysis. The use of two chiral catalysts in one-pot conditions might …