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.
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).
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.
Paper
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.
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.
Paper
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.
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.
The 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 2019 PCCP Emerging Investigator Lectureship winner Dr Federico Calle-Vallejo , University of Barcelona, Spain
Dr Calle-Vallejo’s research focuses on the structure-sensitive computational simulation of electrocatalytic reactions such as: oxygen reduction and evolution, hydrogen evolution, CO2 and CO reduction, CO oxidation and nitrate and NO reduction.
Previous Winners:
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