Essentially, all motion in living organisms emerges from the collective action of biological
molecular machines transforming chemical energy, originally harvested from light, into …

Computational Chemistry is currently a synergistic assembly between ab initio calculations,
simulation, machine learning (ML) and optimization strategies for describing, solving and …

Best practices in machine learning for chemistry | Nature Chemistry Skip to main content
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We give here a brief overview of the use of machine learning (ML) in our field, for chemists
and materials scientists with no experience with these techniques. We illustrate the workflow …

Reticular chemistry operates in an infinite space of compositions, structures, properties, and
applications. Although great progress has been made in exploring this space through the …

In this perspective, we review some recent advances in the concept of atoms-in-molecules
from a real space perspective. We first introduce the general formalism of atomic weight …

Accurate thermochemistry is essential in many chemical disciplines, such as astro-,
atmospheric, or combustion chemistry. These areas often involve fleetingly existent …

In this study, we evaluated the physicochemical properties related to the previously reported
anticancer activity of a dataset comprising thirty 1, 2-dihydropyridine derivatives. We utilized …

Fluorinated piperidines find wide applications, most notably in the development of novel
therapies and agrochemicals. Cyclization of alkenyl N-tosylamides promoted by BF3 …

The near-field effects in the vicinity of metallic nanoparticle surfaces, as induced by
electromagnetic radiation with specific wavelength, give rise to a variety of novel optical …