Quantum Chemical Investigations of Molecular Interactions

Quantum chemical investigations employ first-principles methods to elucidate the forces that govern molecular recognition, assembly and reactivity. By solving the electronic Schrödinger equation with techniques ranging from density functional theory to high-level coupled-cluster methods, researchers can predict interaction energies, optimise geometries and map out reaction pathways with chemical accuracy. Such studies reveal the balance of electrostatics, dispersion forces, orbital overlap and charge transfer that underlie supramolecular architectures, catalytic cycles and material properties. Recent advances in computational power and methodological algorithms have extended these approaches to ever-larger systems, enabling the characterisation of weak hydrogen-bond networks in biological macromolecules, the screening of drug–target binding affinities and the design of molecular devices based on switchable interactions. The integration of vibrational spectroscopy predictions and energy decomposition schemes offers a nuanced picture of how substituents, solvent environments and external stimuli modulate intermolecular forces, with direct relevance to nanotechnology, sustainable catalysis and pharmaceutical discovery.

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Quantum Chemical Investigations of Molecular Interactions publication trend

The graph below shows the total number of articles in quantum chemical investigations of molecular interactions across all publications each year (not limited to Nature Index journals).

Technical terms

Density Functional Theory (DFT): A quantum mechanical method that approximates electron correlation through functionals of the electron density.

Coupled Cluster Theory: A systematically improvable ab initio approach that accounts for electron correlation via excitation operators, with CCSD(T) being the gold-standard for many small systems.

Energy Decomposition Analysis (EDA): A technique that partitions interaction energies into physical components such as electrostatics, exchange, polarization and dispersion.

Non-covalent Interaction (NCI) Analysis: A visual and quantitative method to identify and characterise weak interactions like hydrogen bonds and van der Waals contacts.

Radical Cation: A positively charged species bearing an unpaired electron, often studied to understand bond reorganisation and reactivity in charged environments.

References

1. Metalloid–Organic Intermolecular Complexes with Charge State-Controlled Conformations. Molecules (2024).
2. A wealth of structures for the Ge 2 H 2 + radical cation: comparison of theory and experiment. Physical Chemistry Chemical Physics (2024).
3. Structures and Energetics of E2H3 + (E = As, Sb, and Bi) Cations. The Journal of Physical Chemistry A (2024).