Themed collection PCCP Emerging Investigator Lectureship Award Winners

The electronic and nuclear changes that take place before isomerisation sets in for the PYP chromophore anion are captured.

We highlight a shortcoming of the (SCS)-ADC(2) method when studying the photophysics and photochemistry of carbonyl-containing molecules.

The shifts in the acetylenic C–H stretching vibration in the C–H⋯X hydrogen-bonded complexes correlate with the electrostatic component of the stabilization energy.

In this paper, we have investigated the nonradiative processes of indole (Ind) and 7-fluoroindole (7F-Ind) using high-level theoretical and spectroscopic methods.

Photochemical reactions that produce a detectable change in the spectroscopic properties of organic chromophores can be exploited to harness the principles of Boolean algebra and design molecule-based logic circuits.

We determine the active sites for the H₂ evolution on carbon in acid with atomic resolution using scanning tunneling microscopy and density functional theory. While terraces remain inactive, the most active sites are found at steps and defects.

Finite-field EOM-CCSDT: a highly accurate method for the theoretical prediction of excitation energies and electronic spectra in strong magnetic fields.

We present a series of standardized molecular tests for nonadiabatic dynamics, reminiscent of the one-dimensional Tully models proposed in 1990.

We unequivocally demonstrate that the Franck–Condon excited states of 2′-deoxyguanosine 3′-monophospate 5′-thymidine are significantly delocalised across both nucleobases, and mediate ultrafast exciplex product formation.

The planar and nonplanar non-radiative decay channels of eumelanin monomer.

A new machine learning based approach combining support vector regression (SVR) and many body expansion (MBE) that can predict the interaction energies of water clusters with high accuracy (for decamers: 2.78% of QM estimates).

Here we present methods to simultaneously investigate diffusivities and volatilities in studies of evolving single aerosol particle size and composition.

Charge transfer interactions, along with electrostatic and polarization interactions, are important for the strength of hydrogen bonding when poorly electronegative atoms act as hydrogen bond acceptors.

We present GPU-accelerated ab initio molecular dynamics simulations of nonadiabatic dynamics in the LH2 complex in full atomistic detail.

The cation dimer of water and hydrogen sulfide, [(H₂O)(H₂S)]⁺, serves as a fundamental model for the oxidation chemistry of H₂S.

Charge–dipole interactions are the crucial factors in the accurate estimation of ionization energy of guanine in DNA.

Steps act as anchoring points for water adsorption and dominate water structures on stepped platinum surfaces.

The sources of error in the calculation of nuclear-magnetic-resonance shielding constants determined by density-functional theory are examined.

In this work, we use various spin–flip methods to benchmark the singlet triplet (ST) gaps of small polyacenes and show that the error in the ST gaps with respect to the experiment is small and does not increase appreciably with the system size.

A fully atomistic molecular dynamics simulation predicts enhance induction of enantiomeric excess in the products of a reaction with a bifurcating reaction coordinate, when run in a chiral solvent.

Hydrogen bond and lone-pair⋯π interactions can coexist.

A dye-tethered TEMPO radical abstracts hydrogen upon photoexcitation enabling erasable fluorescent non-linear imaging on thin polymer films.

DFT study of the trends in formation energies of several families of perovskite oxides and simple physical/chemical explanations to their origin.

The current imbalance in the biogeochemical cycle of nitrogen is as serious as that of carbon.

DFT studies of a MnO_x catalyst identify the surface structures present during operating conditions for water oxidation or oxygen reduction.

The dynamics of the reaction of CN radicals with tetrahydrofuran are explored in solution using ultrafast time-resolved infra-red absorption spectroscopy.

There exist systematic trends in ORR/OER activities of graphitic materials with active sites of nitrogen and transition metal atoms.

Binding in the 1,4-phenylenediisocyanide dimer is significantly larger than in the benzene dimer and serves as a prototype for organic self-assembled monolayers.