In recent years, the use of machine learning (ML) in computational chemistry has enabled
numerous advances previously out of reach due to the computational complexity of …

The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …

Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …

Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Understanding the phase behaviour of nanoconfined water films is of fundamental
importance in broad fields of science and engineering. However, the phase behaviour of the …

Extensive research has been carried on the molecular adsorption in high surface area
materials such as carbonaceous materials and MOFs as well as atomic bonded hydrogen in …

Water is one of the most important, yet least understood, liquids in nature. Many anomalous
properties of liquid water originate from its well-connected hydrogen bond network …

Progress in the atomic-scale modeling of matter over the past decade has been tremendous.
This progress has been brought about by improvements in methods for evaluating …