Physical Chemistry Chemical Physics

First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers

Molecular cocrystals: design, charge-transfer and optoelectronic functionality

The role of nitrogen defects in graphitic carbon nitride for visible-light-driven hydrogen evolution

Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the Wrong'' direction?

Theoretical insights into photo-induced electron transfer at BiOX (X = F, Cl, Br, I) (001) surfaces and interfaces

Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data

Electronic structure, optical and photocatalytic performance of SiC-MX2 (M = Mo, W and X = S, Se) van der Waals heterostructures

Pressure-induced strong ferroelectric polarization in tetra-phase perovskite CsPbBr3

Enhancing absorption dominated microwave shielding in Co@C-PVDF nanocomposites through improved magnetization and graphitization of the Co@C-nanoparticles

Modeling of type IV and V sigmoidal adsorption isotherms