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Themed collection PCCP Emerging Investigator Lectureship

16 items
Communication

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.

Graphical abstract: Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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).

Graphical abstract: Machine learning prediction of interaction energies in rigid water clusters
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations
Paper

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.

Graphical abstract: Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: Quantum molecular motion in the mixed ion-radical complex, [(H2O)(H2S)]+
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: The effect of sequence on the ionization of guanine in DNA
From the themed collection: PCCP Emerging Investigator Lectureship
Open Access 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.

Graphical abstract: Initial stages of water solvation of stepped platinum surfaces
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: Singlet–triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin–flip methods
From the themed collection: PCCP Emerging Investigator Lectureship
Open Access 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.

Graphical abstract: Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: 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
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: Generalized trends in the formation energies of perovskite oxides
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: Theoretical design and experimental implementation of Ag/Au electrodes for the electrochemical reduction of nitrate
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: Reaction dynamics of CN radicals with tetrahydrofuran in liquid solutions
Paper

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.

Graphical abstract: Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions
From the themed collection: PCCP Emerging Investigator Lectureship
Paper

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.

Graphical abstract: The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers
From the themed collection: PCCP Emerging Investigator Lectureship
16 items

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 winnerDr David Glowacki, University of Bristol

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