Gaussian Calculation

Gaussian Calculation

Gaussian Calculation

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...

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

Gaussian Calculation

Gaussian Calculation

Gaussian Calculation

Gaussian Calculation

Gaussian Calculation

Gaussian Calculation

Gaussian Calculation

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...

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...

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...

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.

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 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...

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...