This paper is dedicated to the quantum chemical package Jaguar, which is commercial
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …

The expansion of the chemical space to tangible libraries containing billions of
synthesizable molecules opens exciting opportunities for drug discovery, but also …

Atmospheric molecular clusters, the onset of secondary aerosol formation, are a major part
of the current uncertainty in modern climate models. Quantum chemical (QC) methods are …

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 prediction of reaction selectivity is a challenging task for computational chemistry, not
only because many molecules adopt multiple conformations but also due to the exponential …

RTCONF55-16K is a new, reactive conformational data set based on cost-efficient methods
to assess different conformational analysis protocols. Our reference calculations …

Efficient dispersion corrections are an indispensable component of modern density
functional theory, semi-empirical quantum mechanical, and even force-field methods. In this …

Metal ions are irreplaceable in many areas of chemistry, including (bio) catalysis, self-
assembly and charge transfer processes. Yet, modelling their structural and dynamic …

The abundance of XIII group element compounds in science and industry together with their
electron-deficient character gives rise to their influence on properties of the systems they …

The complexes formed between thiazole and carbon dioxide were studied to probe the non-
covalent bonding properties between carbon dioxide and heteroaromatic ring. The rotational …