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

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 …

Atomistic simulations are routinely employed in academia and industry to study the behavior
of molecules, materials, and their interfaces. Central to these simulations are force fields …

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

Vibrational spectroscopy is a cornerstone technique for molecular characterization and
offers an ideal target for the computational investigation of molecular materials. Building on …

Exploring the conformational space of molecules remains a challenge of fundamental
importance to quantum chemistry: identification of relevant conformers at ambient conditions …

Automatic differentiation (AD) emerged as an integral part of machine learning, accelerating
model development by enabling gradient-based optimization without explicit analytical …

Lanthanides (Ln) and actinides (An) have recently become important tools in biomedical
and materials science. However, the development of computational methods able to …

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 …

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 …