Differences in entropies of competing transition states can direct kinetic selectivity.
Understanding and modeling such entropy differences at the molecular level is complicated …

Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …

London dispersion (LD) interactions are the main contribution of the attractive part of the van
der Waals potential. Even though LD effects are the driving force for molecular aggregation …

A systematic study of the entropic penalty for associative reactions is presented. It is shown
that computed solution-phase Gibbs free energies typically overestimate entropic …

Predicting Gibbs free energy of solution is key to understanding the solvent effects on
thermodynamics and reaction rates for kinetic modeling. Accurately computing solution free …

In this study, a three-layered multicenter ONIOM approach is implemented to characterize
the naive folding pathway of bovine pancreatic trypsin inhibitor (BPTI). Each layer represents …

The design of novel materials requires a theoretical understanding of dynamical processes
in the solid state, including polymorphic transitions and associated pathways. The …

We present an experimental and computational study to investigate noncovalent interactions
between silyl groups that are often employed as “innocent” protecting groups. We chose an …

A prerequisite for the computational prediction of molecular properties like conformational
energies of biomolecules is a reliable, robust, and computationally affordable method …

We introduce a set of 13 supramolecular complexes featuring diverse non-covalent
interactions with heavy main group elements (Zn, As, Se, Te, Br, I), high charges (− 2 up to+ …