Themed collection Most popular 2025 theoretical and computational chemistry articles

The wave function remains central to understanding chemical bonding, with orbitals allowing to analyse various interactions most conveniently, as exemplified for molecular solids using the LOBSTER package extracting them from plane-wave calculations.

Antioxidant protection involves complex chemistry, related to their versatile ways of action. Identifying suitable candidates for this purpose, requires more than one criterion; otherwise, predictions should be cautious and specific.

This article reviews computational tools for the prediction of the regio- and site-selectivity of organic reactions. It spans from quantum chemical procedures to deep learning models and showcases the application of the presented tools.

TokenSMILES is a grammatical framework that redefines the syntactic rules of SMILES, representing molecules as structured sentences.

Im-uCJ and g-uCJ ansätze extend orbital rotations into complex space. Implemented exactly via generalized Givens rotations, these ansätze achieve higher accuracy and more robust optimization than the currently available Re-uCJ.

Carbon tunnelling in pentalene-based polycyclic molecules enables ultrafast π-bond rearrangements switching local aromaticity/antiaromaticity, or leading to a quantum “Schrödinger's aromaticity cat” in a coherent tunnelling regime.

Advancing the discovery of novel materials for electrosynthesis of hydrogen peroxide (H₂O₂) via the two-electron oxygen reduction reaction (2e-ORR) while rationalizing and quantifying selectivity trends has been an ambitious objective.

I₂O₄ was found to synergistically nucleate with HIO₃–HIO₂ and halogen bond-induced basicity enhancement was identified as the chemical nature of I₂O₄ behaving as a base in the nucleation with HIO₃/HIO₂.

The FeN₄ centers with pyridinic or pyrrolic nitrogen environments in pyrolyzed Fe–N–C materials exhibit distinct structural and electronic responses to applied potential.

For the first time, a sideward-scattered angular distribution is observed just above the threshold, directly reflecting the 107° bending angle in the C_3V transition state of the title reaction.

By combining solubility prediction software and a size-exclusivity prediction algorithm with a down-selection procedure and experimental validation steps, a computational workflow has been developed for the discovery of porous liquid solutions.

Low-entropy water near threonine on ice-nucleating proteins promotes ice formation at moderate supercooling, while flexible threonine on antifreeze proteins keeps water bulk-like, preventing ice nucleation.

Generation of structural analogs to “parent” molecule(s) of interest remains one of the important elements of drug development.

Efficient identification of a molecular adsorbent for CO₂/CH₄ separation using a computation-ready experimental database of macrocycles and cages.

We introduce graphendofullerene, a novel molecular-based 2D magnetic material formed by trimetallic nitride clusters encapsulated on graphullerene, paving the way for a wide range of possibilities due to the host capabilities of fullerene.

The energy gaps between “forbidden” and “allowed” mechanisms of routine electrocyclic reactions can be negligibly small.

In celebration of our 15th anniversary and some of our most popular articles, Mihail Atanasov and Frank Neese reflect on the modelling and examination of paramagnetic molecules, building on two papers in Chemical Science: https://doi.org/10.1039/C2SC20801F & https://doi.org/10.1039/C2SC21394J.