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Themed collection PCCP Emerging Investigator Lectureship

5 items
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
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

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

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
5 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 2017 PCCP Emerging Investigator Lectureship winner : Professor Ryan P. Steele, University of Utah.

Professor Steele’s research focuses on in fundamental physical chemistry and problems in which unique electronic structure leads to interesting nuclear dynamics. He develops theoretical methods that efficiently interface accurate electronic structure theory with electronic and nuclear dynamics.

Previous Winners:

2016 winner – Dr David Glowacki, University of Bristol

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