Physical Chemistry

Physical chemistry unites the fundamental laws of physics with the molecular world of chemistry to explain how matter behaves and transforms. From the quantised movements of electrons and nuclei on ultrafast timescales to macroscopic transport of heat, mass and charge, it provides the language and tools to predict and engineer chemical phenomena. Thermodynamic state functions—internal energy, enthalpy, entropy and free energy—govern the feasibility and yields of reactions, while kinetic theories and potential energy surfaces describe how reactants surmount barriers and form products. Coupled with increasingly sophisticated experimental probes—such as time-resolved spectroscopy, velocity-map imaging and in situ microscopy—and first-principles and data-driven simulations, physical chemistry underpins advances in catalysis, energy conversion, materials discovery, photophysics, reaction dynamics and environmental processes. By linking mechanistic insight with predictive modelling, it drives innovations in solar fuels, sustainable synthesis, battery materials and the molecular machines of the future.

Research from Nature Portfolio

Interfacial charge dynamics in semiconductor heterojunctions have been accelerated into the few-picosecond regime by engineering intimate contact between In₂O₃ and Nb₂O₅ nanofibres. Femtosecond transient absorption spectroscopy reveals sub-10 ps electron transfer across the S-scheme interface, yielding long-lived charge carriers that drive selective CO₂ photoreduction with enhanced turnover numbers. A related approach to polymer-based photocatalysts employs a post-synthetic light-induced transformation of hyper-cross-linked donor–carbon networks into donor–carbon–acceptor frameworks with giant intramolecular dipoles. This structural switch produces ultrafast exciton separation and a record rate of H₂O₂ generation under visible light, pointing to designer polymers for solar fuel and oxidant production. On a molecular scale, quantum–classical trajectories have uncovered how biological rhodopsin achieves near-unity photoisomerisation quantum yield through vibrational synchronisation, whereas synthetic analogues fall short. Removal of solvent constraints restores coherence in biomimetic rotors, guiding the design of ultrafast light-driven molecular machines.

Topic trend for the past 5 years

The graph below shows the article count in Nature Index journals for physical chemistry.

Technical terms

S-scheme heterojunction: A semiconductor–semiconductor interface with staggered band alignment that drives directional separation of photogenerated electrons and holes while retaining strong redox potentials.

Exciton: A bound electron–hole pair formed upon photoexcitation in molecular or solid-state systems, whose diffusion and dissociation govern light-induced processes.

Quantum yield: The efficiency of a photophysical or photochemical process, defined as the ratio of chemical events or emitted photons to absorbed photons.

Density functional theory (DFT): A quantum mechanical method for computing electronic structures by treating the electron density as the primary variable.

Quantum-classical trajectory: A simulation approach combining classical nuclear motion with on-the-fly quantum electronic calculations to model non-adiabatic reaction dynamics.

Velocity map imaging (VMI): An experimental technique projecting charged photofragments onto a position-sensitive detector to reconstruct their three-dimensional velocity and angular distributions.

Graph-based machine learning: A data-driven technique representing molecules as graphs—atoms as nodes and bonds as edges—to predict reactivity and properties through decision trees or neural networks.

Notable articles in physical chemistry

1. Ultrafast electron transfer at the In2O3/Nb2O5 S-scheme interface for CO2 photoreduction. Nature Communications (2024).
2. In-situ formatting donor-acceptor polymer with giant dipole moment and ultrafast exciton separation. Nature Communications (2024).
3. Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiency. Nature Communications (2024).
4. Graph-based machine learning interprets and predicts diagnostic isomer-selective ion–molecule reactions in tandem mass spectrometry. Chemical Science (2020).

Position of Physical Chemistry in Nature Index by Count

Top 5 leading collaborators in Physical Chemistry

Collaborating institutions