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A projector embedding approach for multiscale coupled-cluster calculations ap...
Projector-based embedding has recently emerged as a robust and accurate method for the calculation of various electronic molecular properties. We present the coupling of... -
Reactions of N and O containing species on a C(100):H 2x1 reconstructed diamo...
Cartesian coordinates and calculated energies for all species involved in the QM calculations of Figures 2, 6 and 8, and a sample structure for the full QM/MM system in Tinker... -
Hygroscopic Properties of Aminium Sulphate Aerosols
Alkylaminium sulphates originate from the neutralisation reaction between short-chained amines and sulphuric acid and have been detected in atmospheric aerosol particles. Their... -
B-Li-codoping-paper
Paper about B+Li doping of SCD, MCD and NCd films. For all other details please see Sarah Halliwell's PhD thesis available online at:... -
Data from "Demonstrating an absolute quantum advantage in direct absorption m...
Underpinning data used in manuscript entitled "Demonstrating an absolute quantum advantage in direct absorption measurement" -
Acute anxiety and social inference: An experimental manipulation with 7.5% ca...
This study investigated the effects of state anxiety, induced via 7.5% CO2 inhalation, on learning social evaluation. Healthy volunteers (n = 48; 50% female) undertook two... -
BaSn5
Calculations of the electronic band structure, Fermi surface, and electron-phonon coupling in BaSn5 -
Optical implementation of spin squeezing
Underlying data for correlated photon experiments used to demonstrate an optical implementation of spin squeezing -
Accurate Representations of the Physicochemical Properties of Atmospheric Aer...
Laboratory studies can provide important insights into the processes that occur at the scale of individual particles in ambient aerosol. We examine the accuracies of... -
Coalescence Sampling and Analysis of Aerosols using Aerosol Optical Tweezers
We present a first exploratory study to assess the use of aerosol optical tweezers as an instrument for sampling and detecting accumulation and coarse mode aerosol. A... -
Ultrafast Chemical Dynamics: 2-Mercaptobenzothiazole photochemistry
Experimental data associated with the ERC Advanced Grant project CAPRI (PI Prof A.J. Orr-Ewing). -
Variation in health warning effectiveness on cigarette packs
This study investigated whether there are systematic differences in the prevalence of certain health warnings on cigarette packs. Information regarding health warning... -
Histology and affinity of anaspids, and the early evolution of the vertebrate...
Synchrotron x-ray tomographic datasets of anaspid scales. Keating, J. N. & Donoghue, P. C. J. 2016. Histology and affinity of anaspids, and the early evolution of the... -
Supplementary files for the rotational analysis of the 2nu5 band of formaldehyde
The files available here allow the energy level and intensity calculations and fits on the 2nu5 band of HCHO described in "Rotational analysis of the 2nu5 Band of Formaldehyde",... -
Data from: Testing the molecular clock using mechanistic models of fossil pre...
This repository contains simulated data and Bayesian MCMC output from Testing the molecular clock using mechanistic models of fossil preservation and molecular evolution by... -
Using prediction markets to forecast research evaluations
This study investigated the use of a prediction market to predict the outcome of the 2014 Research Excellence Framework (REF) for 33 chemistry departments in the UK. -
Liu Ediacaran taphonomy Palaios 2016 data
SEM and EPMA data files and images relating to the publication on Ediacaran taphonomy from Newfoundland, Canada (Liu, 2016). -
KOALA
KOALA program for processing transient spectra, written by Dr Michael Grubb. -
TUNA
Raw data files for paper 'Direct observation of electron emission from grain boundaries in CVD diamond by PeakForce-controlled tunnelling atomic force microscopy' published in... -
Strain Effects on the Oxidation of CO and HCOOH on Au-Pd Core-Shell Nanoparti...
Published data for Strain Effects on the Oxidation of CO and HCOOH on Au-Pd Core-Shell Nanoparticles