Themed collection PCCP Emerging Investigator Lectureship Award Winners
Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step?
The electronic and nuclear changes that take place before isomerisation sets in for the PYP chromophore anion are captured.
Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
We highlight a shortcoming of the (SCS)-ADC(2) method when studying the photophysics and photochemistry of carbonyl-containing molecules.
Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes
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.
Substitution enables significant new decay channels for a non-canonical amino acid
In this paper, we have investigated the nonradiative processes of indole (Ind) and 7-fluoroindole (7F-Ind) using high-level theoretical and spectroscopic methods.
Design and engineering of a dual-mode absorption/emission molecular switch for all-optical encryption
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.
Monitoring the active sites for the hydrogen evolution reaction at model carbon surfaces
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.
Full triples contribution in coupled-cluster and equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields
Finite-field EOM-CCSDT: a highly accurate method for the theoretical prediction of excitation energies and electronic spectra in strong magnetic fields.
A molecular perspective on Tully models for nonadiabatic dynamics
We present a series of standardized molecular tests for nonadiabatic dynamics, reminiscent of the one-dimensional Tully models proposed in 1990.
Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine
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.
Non-radiative decay of an eumelanin monomer: to be or not to be planar
The planar and nonplanar non-radiative decay channels of eumelanin monomer.
Machine learning prediction of interaction energies in rigid water clusters
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).
Characterising the evaporation kinetics of water and semi-volatile organic compounds from viscous multicomponent organic aerosol particles
Here we present methods to simultaneously investigate diffusivities and volatilities in studies of evolving single aerosol particle size and composition.
The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations
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.
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model
We present GPU-accelerated ab initio molecular dynamics simulations of nonadiabatic dynamics in the LH2 complex in full atomistic detail.
Quantum molecular motion in the mixed ion-radical complex, [(H2O)(H2S)]+
The cation dimer of water and hydrogen sulfide, [(H2O)(H2S)]+, serves as a fundamental model for the oxidation chemistry of H2S.
The effect of sequence on the ionization of guanine in DNA
Charge–dipole interactions are the crucial factors in the accurate estimation of ionization energy of guanine in DNA.
Initial stages of water solvation of stepped platinum surfaces
Steps act as anchoring points for water adsorption and dominate water structures on stepped platinum surfaces.
The importance of current contributions to shielding constants in density-functional theory
The sources of error in the calculation of nuclear-magnetic-resonance shielding constants determined by density-functional theory are examined.
Singlet–triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin–flip methods
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.
Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path
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.
Spectroscopic and ab initio investigation of 2,6-difluorophenylacetylene–amine complexes: coexistence of C–H⋯N and lone-pair⋯π complexes and intermolecular coulombic decay
Hydrogen bond and lone-pair⋯π interactions can coexist.
Sensitized excited free-radical processes as read–write tools: impact on non-linear lithographic processes
A dye-tethered TEMPO radical abstracts hydrogen upon photoexcitation enabling erasable fluorescent non-linear imaging on thin polymer films.
Generalized trends in the formation energies of perovskite oxides
DFT study of the trends in formation energies of several families of perovskite oxides and simple physical/chemical explanations to their origin.
Theoretical design and experimental implementation of Ag/Au electrodes for the electrochemical reduction of nitrate
The current imbalance in the biogeochemical cycle of nitrogen is as serious as that of carbon.
Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis
DFT studies of a MnOx catalyst identify the surface structures present during operating conditions for water oxidation or oxygen reduction.
Reaction dynamics of CN radicals with
tetrahydrofuran in liquid solutions
The dynamics of the reaction of CN radicals with tetrahydrofuran are explored in solution using ultrafast time-resolved infra-red absorption spectroscopy.
Density functional studies of functionalized graphitic materials with late transition metals for
oxygen reduction reactions
There exist systematic trends in ORR/OER activities of graphitic materials with active sites of nitrogen and transition metal atoms.
1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers
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.
About this collection
The PCCP Emerging Investigator Lectureship aims to recognize and support the significant contribution of early career researchers in physical chemistry, chemical physics and biophysical chemistry. The Lectureship is a platform for an early career physical chemist to showcase their research to the wider scientific community. This collection includes selected articles published by the PCCP Emerging Investigator Lectureship winners.
Showcasing the 2022 PCCP Emerging Investigator Lectureship winner Dr Basile Curchod, University of Bristol, UK
Dr Curchod’s research focuses on the study of photochemistry and photophysics of molecules in silico, looking at trajectory-based methods for nonadiabatic quantum dynamics.
2021 winners - Stella Stopkowicz, University of Mainz, Germany and Stefania Impellizzeri, Toronto Metropolitan University, Canada
2019 winner - Federico Calle-Vallejo, University of Barcelona, Spain
2018 winner – Professor Debashree Ghosh, Indian Association for the Cultivation of Science.
2017 winner – Professor Ryan P. Steele, University of Utah
2016 winner – Dr David Glowacki, University of Bristol