14,460 Works

R-glyceraldehyde 2 + H2O iso G = -420.155324 optrot -137.19

Henry Rzepa
Gaussian Calculation

R-glyceraldehyde 1 + H2O G = -420.150249 optrot= -351.20

Henry Rzepa
Gaussian Calculation

R-glyceraldehyde 3 + H2O, G= -420.151341, optrot 230.42

Henry Rzepa
Gaussian Calculation

Signing up for an ORCID (Open Researcher and Collaborator Identifier)

Henry Rzepa

Investigation into the glycosylation mechanism of polyglycerolphosphate lipoteichoic acid in firmicutes

Matthew G Percy
Lipoteichoic acid (LTA) constitutes a major component of the cell wall in Gram-positive bacteria belonging to the phylum Firmicutes. The chemical structure of LTA varies between different bacteria. Type I LTA, a polyglycerolphosphate polymer often further decorated with D-alanine and glycosyl moieties, is linked to the outside of the membrane via a glycolipid anchor, and is one of the most common and best characterized structures. While the D-alanyl modification is known to protect bacteria against...

2,2-Dimethyl-3-((E)-3-methyl-5-(((E)-5-phenylpent-2-en-1-yl)oxy)pent-3-en-1-yl)oxirane (9a)

Karim Bahou
(9a)

DFT coordinate files for reactions with 2d

Nicholas Phillips
XYZ coordinate files for hydrodefluorination-fluoroallylation reactions with carbonyls for 2d. Functional - B3LYP

F-Cage S4 NBO

Henry Rzepa
Gaussian Calculation

Conformational analysis of buten-2-ol, 1, B2PLYPD3

Henry Rzepa
Gaussian Calculation

Conformational analysis of butan-2-ol, 3, B2PLYPD3

Henry Rzepa
Gaussian Calculation

Conformational analysis of butan-2-ol, 4, B2PLYPD3

Henry Rzepa
Gaussian Calculation

Conformational analysis of butan-2-ol, 1, DSDPBEP86

Henry Rzepa
Gaussian Calculation

Conformational analysis of buten-2-ol, 5, wB97XD

Henry Rzepa
Gaussian Calculation

Solvent effects on an SNAr reaction; mechanism, kinetics, solvent design

Eliana Harriet Grant
This work provides a detailed study of an example SNAr reaction as these transformations are widely used in the synthesis of pharmaceutical drugs. The specific reaction we are considering is that of 2,4-difluoroacetophenone and pyrrolidine which has not previously been reported in the literature. We focus on elucidating the effect of solvent on the reaction mechanism and kinetics with a subsequent solvent design study to optimise both the reaction rate constant and selectivity. The solvent...

Electron harvesting and dynamics at a metal-semiconductor interface

Brock Doiron
In this thesis, optical measurements are combined with theoretical modelling to evaluate the viability of metal-semiconductor interfaces for use in plasmonic applications. Firstly, the optical response of metals and metallic nanoparticles is presented with emphasis placed on relating the observable optical properties to the underlying electronic processes. This is then extended to describe metal-semiconductor heterojunctions in the context of light-induced electron transfer between the metal and the semiconductor. An overview of the experimental methods used...

Quantum superposition on nano-mechanical oscillator

Chuanqi Wan
The probing of the quantum nature of a macroscopic object is an open problem. Approaches in preparing quantum superposition towards a larger scale, which has been progressively accessible in a variety of experimental implementations, may detect new physics or extend the boundary of quantum theory. Development on a nano-mechanical system in the framework of quantum optics and information theory has opened new research directions. It paves ways to manipulate the wavefunction of a massive particle...

Using futures analysis to develop resilient climate change mitigation strategies

A Gambhir, C Cronin, E Matsumae, J Rogelj & M Workman

Imperial College London, 2017/18 COAF open access report

This is the annual report to COAF of APC spend from the COAF fund between 01/10/2017 and 30/09/2018. It also includes details of an overspend on the 2016-17 grant carried over to this year's funds.

Imperial College London, 2015 Jisc APC data collection

This report includes data for Imperial College London APC payments made from 1 January 2015 to 30 June 2015. As a part of its work on negotiating the Total Cost of Ownership with journal publishers, Jisc Collections has been gathering and openly releasing data on article processing charge (APC) payments made by UK higher education institutions (HEIs). Making this data openly available has helped to raise awareness of the amount of money being paid for...

Climate change and the human-made water cycle: Implications for the UK water sector

N Voulvoulis & C Zogheib
Climate change is already happening, and the UK’s climate will continue to change as a result of greenhouse gas emissions, with the long-term resilience of its infrastructure at risk. The water sector cannot adapt to the challenges of climate change in isolation, as policy effects in one sector will have indirect effects in others. Current demand pressures and reductions in abstraction licences – rights to draw water – are causing supply-demand deficits and this is...

Java Exceptions Throw No Surprises

S Drossopoulou & T Valkevych
We present a summary of our formalization of the static and dynamic semantics of Java related to exceptions. We distinguish between normal execution, where no exception is thrown - or, more precisely, any exception thrown is handled - and abnormal execution, where an exception is thrown and not handled. The type system distinguishes normal types which describe the possible outcomes of normal execution, and abnormal types which describe the possible outcomes of abnormal execution. The...

Evaluating and Optimising Models of Network Growth

R Clegg, R Landa, U Harder & M Rio

Robust Constraint Satisfaction: Invariant Sets and Predictive Control

EC Kerrigan

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