2,384 Works

GADMOO, Na => K, I4 unit (symmetrical) E = -29905.1426773 I-I 3.298

Henry Rzepa
Gaussian Calculation

PhAtCC + CCAtPh 1,2 -TS C2h, G = -1139.591210

Henry Rzepa
Gaussian Calculation

PhICC + H-CHCl2 1,1-TS, G = -1564.345413, ΔG = 38.7, IRC

Henry Rzepa
Gaussian Calculation

PhICC + CCCCIPh, branched mode to produce C5 chain, anti, G = -1286.077648

Henry Rzepa
Gaussian Calculation

TS1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1555.645874, ΔΔG = 9.74, ΔΔΔG = 2.39

Henry Rzepa
Gaussian Calculation.

phenoxy radical, wB97XD/Def2-SVPD G = -306.455338

Henry Rzepa
Gaussian Calculation

Me2S-CC 2nd stage wB97XD/Def2-TZVPPD SCRF=DCM, G =-1108.115085 (50.9 lower than TS1) IRC, phase=(1,2)

Henry Rzepa
Gaussian Calculation

Advances in network visualisation with an application to serious games

Jonathan Xiang-Sheng Zheng
This thesis concerns the visualisation of networks, through an in-depth study into the node-link diagram representation. Three subtopics are explored within this space. The first is the problem of node layout, where the optimisation of a popular energy function, known as stress, is improved through an algorithm known as stochastic gradient descent. The second is the method of edge bundling, where the idea of hierarchical edge bundling is explored in the absence of a known...

Me3P Def2-SVPD, SCRF=DCM, G= -460.795041 + -75.879882 = -536.674923 DG = 89.8

Henry Rzepa
Gaussian Calculation

Hot carrier optoelectronic phenomena in van der Waals heterostructures

Eric Linardy
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) exhibit fascinating optical properties including strong light-matter coupling, prominent excitonic effects, and valley-selective circular dichroism. These properties render TMDs as a potential component for advanced optoelectronics devices. One of the most remarkable phenomena of 2D TMDs is the ultrafast charge transfer of photocarriers across van der Waals (vdW) interfaces, which potentially allows realization of hot carrier optoelectronic devices. Hot photocarrier and exciton dynamics in 2D TMDs depend on...

Towards human-centered artificial intelligence: learning from demonstration and meta-learning for model adaptation

Ruohan Wang
Human-centered artificial intelligence (AI) envisions a future where AI systems augment and cooperate with humans seamlessly. Towards this goal, AI systems, such as self-driving cars and artificial clinicians, need to imitate human expertise and self-adapt to novel situations or tasks. In this thesis, we propose machine learning methods to advance AI systems' abilities to imitate and adapt. The proposed methods combine principled theoretical motivation with deep learning's expressivity to obtain robust models with strong performances....

Quantum correlations: foundational and practical aspects

Alexander Paige
Quantum correlations have been an integral if sometimes discomforting aspect of quantum theory for over 85 years. From the early thought-experiments where they were used to argue that quantum mechanics was incomplete, through to their central position as resources in the modern theory of quantum information theory, quantum correlations have proved a hugely rich topic of study. This thesis explores a range of practical and foundational aspects within this ever developing field. Having reviewed fundamental...

Observations of microstructure evolution and damage of SAC305 solder alloys during thermal and mechanical loadings

Tianhong Gu
Creep of directionally solidified Sn-3Ag-0.5Cu wt.% dog-bone samples with a controlled <110> or <100> fibre texture is investigated under constant load tensile testing (stress level: 17 - 44 MPa) and at a range of temperatures (298 – 473 K). The tensile creep strain rate and the localised strain gradient are studied by two-dimensional optical digital image correlation. A transition of creep mechanisms from climb-controlled dislocation creep to lattice-limited diffusion creep is found beyond ~ T/T_M...

Optimisation of gas field portfolios in the presence of uncertainty

Yaser Obiedallah Khojah
The study proposes an approach that incorporates both surface and subsurface parameters of gas projects in a portfolio model called the integrated stochastic gas economic optimisation model (ISGEM_opt). The model uses Monte Carlo simulation and genetic algorithms (GAs) to optimise the portfolio’s production strategy and satisfy contractual requirements under gas-in-place uncertainty. The production strategy is defined as the production rate and the starting time of each field in the portfolio. The optimised strategy demonstrates how...

Py-CC 1,2-dimerisation, Def2-TZVPPD, reactant, G = -324.286085

Henry Rzepa
Gaussian Calculation

Health in the climate crisis: a guide for health leaders

J Roland, N Kurek & D Nabarro
The WISH Health In The Climate Crisis: A Guide For Health Leaders report takes a fresh look at the issues to emerge with propositions that are relevant to practitioners and policymakers, encompassing climate change as a human health emergency and threat to health systems, while proposing health as an innovative lever for action.

Data learning for human pose tracking

Caterina Buizza
One of the most pressing problems in data-driven models is how to include latent data information in the model-building process. This could help to reduce the amount of data required for training in machine learning applications. Pose tracking is a field currently dominated by data-driven models and where the collection of large, labeled datasets is difficult and time intensive. We believe this is an application that could benefit significantly from the inclusion of structure in...

Physical constraints from holographic duality

Krai Cheamsawat
The material presented in this thesis mainly consists of two parts under the umbrella topic of Holographic Duality or the AdS/CFT correspondence. In Part II we are mainly interested in the properties of energetic quantities, namely, the energy and free energy of Conformal Field Theory (CFT) under de- formations of spacetime geometry in (2+1) dimensions. By using holography together with analytic and numerical techniques, we find many results on monotonic decreasing of the energy/free energy...

The impact of primary care structure in care delivery and outcomes: an analysis using European country cases

Ana Belen Espinosa Gonzalez
Background: The rise in noncommunicable diseases (NCDs) and multimorbidity prompted a renewed interest in primary health care (PHC), as a multisectoral approach to improve population health. Within PHC, primary care (PC) plays the crucial role of delivering high-quality accessible care according to health needs. Efforts to develop PC have spawned a variety of organisational arrangements (e.g., structure and delivery mechanisms) in developed and developing countries. Aim: To identify the PC structure characteristics (e.g., financing, regulation),...

Optimising synthetic biosynthesis of natural products by yeast genome engineering

Glen Oliver Gowers
The sustainable manufacturing of products is a cornerstone of society’s move towards a sustainable circular economy. Many industrial specialty and bulk chemicals that are normally derived from fossil fuel can also be made by engineering microbes with biosynthetic pathways. However, augmenting these microbes to reach industrial scale remains a bottleneck in adoption of biological manufacturing practices. Many new synthetic biology tools are being developed to address this bottleneck, leveraging the application of engineering principles to...

Data from: Changes in liana density over 30 years in a Bornean rain forest supports the escape hypothesis

David Newbery, Cedric Zahnd & Elaine Campbell
In two permanent plots of lowland dipterocarp forest at Danum a liana census in 1988 was repeated in 2018 using the same method. Trees ≥ 30 cm gbh (girth at breast height) were recorded for number of lianas ≥ 2 cm gbh on their stems. The forest was evidently in a late stage of recovery from a large natural disturbance. Over the interval, mean number of lianas per tree decreased by 22 and 34 %...

The digital mental health revolution: Transforming care through innovation and scale-up

J Roland, E Lawrance, T Insel & H Christensen
The report reviews how to prepare and navigate innovations and their potential to address critical health needs.

MeI-CC 1,2-dimerisation, Def2-TZVPPD, G = -827.34593, IRC, reverse

Henry Rzepa
Gaussian Calculation

MeI-CC, G = -413.690077

Henry Rzepa
Gaussian Calculation

Numerical solution of the phase-space dependent backward master equation for the probability distribution of neutron number in a subcritical multiplying sample

Joanna Elizabeth May Saxby
The ability to model low neutron populations is of great importance in the nuclear safeguards and nonproliferation space. Historically, the modelling of the counting distributions of such low neutron populations has been restricted to either Monte Carlo methods or the calculation of the statistical moments of the distributions. This thesis uses an alternative method of calculating the neutron number probability distributions, focussing on the backward Master equation, allowing the full neutron phase space to be...

Registration Year

  • 2021

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  • Imperial College London
  • University of Cambridge
  • Zhejiang University
  • University College London
  • First Affiliated Hospital of Xiamen University
  • Affiliated Hospital of Nantong University
  • Sun Yat-sen University
  • Estación Biológica de Doñana
  • Cooper Medical School of Rowan University
  • West China Hospital of Sichuan University