Protein lysine methyltransferases (PKMTs) transfer up to three methyl groups to the side
chains of lysine residues in proteins and fulfill important regulatory functions by controlling …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …

The significance of solvent effects in electronic structure calculations has long been noted,
and various methods have been developed to consider this effect. The reference interaction …

The computational treatment of large molecular structures is of increasing interest in fields of
modern chemistry. Accordingly, efficient quantum chemical approaches are needed to …

The future of computational heterogeneous catalysis is shaped by machine learning in two
different but equally important areas:(i) development of atomistic potentials that closely …

For the treatment of heavy metal (HM)-polluted wastewater, an increasing number of novel
and practical adsorbents have been developed and applied, especially cellulose-based …

Many chemical, physical, and biological processes occur in complex environments and
span multiple scales in space and time. Combined (hybrid or integrated) quantum …

Heterogeneities in the structure of active centers in metal-containing porous materials are
unavoidable and complicate the description of chemical events occurring along reaction …

In this paper, we provide general formulation of a multilayer approach, covering both
additive and subtractive quantum mechanics/molecular mechanics (QM/MM) as special …

Heterogeneous interfaces are critical in a wide range of applications, and their material
properties can be tuned via changes in the coverage and configuration of chemical …