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2. Patient and Process Outcomes among Pediatric Patients Undergoing Appendectomy during the COVID-19 Pandemic: An International Retrospective Cohort Study

Author

Matava, Clyde T, Tighe, Nathaniel TG, Baertschiger, Reto, Wilder, Robert T, Correll, Lynnie, Staffa, Steven J, Zurakowski, David, Kato, Meredith A, Meier, Petra M, Raman, Vidya, Reddy, Srijaya K, Roque, Remigio A, Peterson, Melissa Brooks, Zhong, John, Edala, Thejovathi, Greer, Timothy J, von Ungern-Sternberg, Britta S, Cravero, Joseph, Simpao, Allan F, Ali, Anita Akbar, Al-Rabbat, Mohamad F, Brzenski, Alyssa B, Casey, William F, Chhabada, Surendrasingh, Collin, Michael, Dhumak, Vipul J, D’Mello, Ajay, Echeverry, Piedad C, Ellison, Pavithra R, Fernandez, Allison M, Fisher, Jake A, Fuller, Clinton L, Glover, Chris D, Guruswamy, Velu, Hesselink, Emily B, Hunyady, Agnes I, Lorinc, Amanda N, King, Michael, Mihaila, Lavinia, Nelson, Jonathon H, Ng, Ann S, Ramjist, Joshua K, Ravula, Nirop R, Beel, Elizabeth Rossmann, Rugnathx, Rahil, Shaw, Robert E, Sheth, Michelle M, Sinha, Tripiti, Sommerfield, Aine, Soneru, Codruta, Templeton, Thomas W, and Williams, RJ

Subjects
Biomedical and Clinical Sciences, Clinical Sciences, Clinical Research, Pediatric, Patient Safety, Prevention, Good Health and Well Being, Humans, Child, COVID-19, Retrospective Studies, Pandemics, Appendicitis, Appendectomy, COVID-19 Testing, Postoperative Complications, SARS-CoV-2, Length of Stay, PEACOC Collaborators, Anesthesiology, Clinical sciences
Abstract

BackgroundCOVID-19 forced healthcare systems to make unprecedented changes in clinical care processes. The authors hypothesized that the COVID-19 pandemic adversely impacted timely access to care, perioperative processes, and clinical outcomes for pediatric patients undergoing primary appendectomy.MethodsA retrospective, international, multicenter study was conducted using matched cohorts within participating centers of the international PEdiatric Anesthesia COVID-19 Collaborative (PEACOC). Patients younger than 18 yr old were matched using age, American Society of Anesthesiologists Physical Status, and sex. The primary outcome was the difference in hospital length of stay of patients undergoing primary appendectomy during a 2-month period early in the COVID-19 pandemic (April to May 2020) compared with prepandemic (April to May 2019). Secondary outcomes included time to appendectomy and the incidence of complicated appendicitis.ResultsA total of 3,351 cases from 28 institutions were available with 1,684 cases in the prepandemic cohort matched to 1,618 in the pandemic cohort. Hospital length of stay was statistically significantly different between the two groups: 29 h (interquartile range: 18 to 79) in the pandemic cohort versus 28 h (interquartile range: 18 to 67) in the prepandemic cohort (adjusted coefficient, 1 [95% CI, 0.39 to 1.61]; P < 0.001), but this difference was small. Eight centers demonstrated a statistically significantly longer hospital length of stay in the pandemic period than in the prepandemic period, while 13 were shorter and 7 did not observe a statistically significant difference. During the pandemic period, there was a greater occurrence of complicated appendicitis, prepandemic 313 (18.6%) versus pandemic 389 (24.1%), an absolute difference of 5.5% (adjusted odds ratio, 1.32 [95% CI, 1.1 to 1.59]; P = 0.003). Preoperative SARS-CoV-2 testing was associated with significantly longer time-to-appendectomy, 720 min (interquartile range: 430 to 1,112) with testing versus 414 min (interquartile range: 231 to 770) without testing, adjusted coefficient, 306 min (95% CI, 241 to 371; P < 0.001), and longer hospital length of stay, 31 h (interquartile range: 20 to 83) with testing versus 24 h (interquartile range: 14 to 68) without testing, adjusted coefficient, 7.0 (95% CI, 2.7 to 11.3; P = 0.002).ConclusionsFor children undergoing appendectomy, the COVID-19 pandemic did not significantly impact hospital length of stay.Editor’s perspective

Published
2023

5. Developing a selective sphingosine-1-phosphate-5 (s1p5) radiotracer to image oligodendrocytes using preclinical positron emission tomography (PET)

Author

Shaw, Robert, Tavares, Adriana, and Lucatelli, Christophe

Subjects
radiotracer, sphingosine-1-phosphate-5 (s1p5), oligodendrocytes, positron emission tomography (PET), multiple sclerosis (MS), Positron Emission Tomography (PET) ligands, TEFM180, TEFM78, agonist radiotracer, agonists targeting S1P5, G-protein coupled receptor, MS pathobiology, S1P5 PET radiotracer, [3H]TEFM180, [18F]TEFM78
Abstract

In multiple sclerosis (MS), the myelin sheaths (the lipid sheathing around neurons, which are produced by oligodendrocytes) degenerate, leading to a loss of function, neuronal degeneration and disability. Although there have been advances in recent years, there is still no cure for MS or even a method to facilitate imaging oligodendrocytes activity in vivo, other than the established structural techniques such as Magnetic Resonance Imaging (MRI). In this thesis we aimed to develop novel Positron Emission Tomography (PET) ligands to specifically bind to oligodendrocytes in the central nervous system in vivo. The ligands target the sphingosine-1-phosphate-5 (S1P5) receptor as a potential marker of oligodendrocyte function with PET. The ligands selected (TEFM180 and TEFM78) were developed from a drug development library of agonists targeting S1P5 that had shown high affinity and selectivity for their target. An agonist radiotracer would be of particular interest as S1P5 is a G-protein coupled receptor and agonists show a bias to binding receptors in the active state. If successfully translated, these ligands could aid in improving trials of novel therapeutics, improving assessment of disease progression and importantly furthering our understanding of MS pathobiology. To deliver on this project's overarching aim (developing a new S1P5 PET radiotracer), the first priority was to evaluate S1P5 as a specific target on oligodendrocytes. For this, in situ hybridisation and immunofluorescence staining techniques were applied on adult naïve rat brain tissue sections. S1P5 was stained alongside various markers of oligodendrocyte developmental stage as well as markers for other central nervous system (CNS) cell types (astrocytes, microglia, and neurons). This enabled the staging of S1P5 expression at the protein level and its co-localisation and co-expression with specific cell type markers. Alongside characterisation of S1P5 expression at the RNA and protein level in the mammalian brain, two lead small molecules were investigated as potential selective PET radiotracers for S1P5. One of those molecules was TEFM180, a compound amenable to carbon-11 labelling, which was labelled with tritium and used to conduct receptor ligand binding assays and autoradiography experiments on naïve rat brain tissue. The other compound was TEFM78, a lead candidate for fluorine-18 radiolabelling. [18F]TEFM78 was radiolabelled and used for in vivo radiometabolite experiments, plasma free-fraction experiments, and dynamic PET scans on naïve rats. Kinetic modelling was conducted on the [18F]TEFM78 PET scans with input function data collected. Results from experiments conducted in this project showed there was co-localisation between S1P5 and Plp1 using in situ hybridisation and between S1P5 positive cells and CC1 positive cells using immunofluorescence staining techniques. Olig2 positive cells did not co-localise with S1P5 positive cells in the majority of cases however there was some co-localisation in a subset of cells. NG2 positive cells did not co-localise with S1P5 positive cells. GFAP and Iba1 did not co-localise with S1P5 positive cells and the cells were morphologically distinct. There was co-localization between NeuN positive cells and S1P5. In vitro receptor ligand binding assays showed that total and non-specific binding rose at increasing [3H]TEFM180 concentrations and high concentrations of rat brain protein were required to obtain a low degree of specific binding. Higher specific binding was measured using in vitro autoradiography techniques (37.62 to 70.96%). However the binding did not correlate with S1P5 immunofluorescence staining. TEFM78 was successfully radiolabelled with [18F] and used for in vivo PET studies, however productions did have a low yield and relatively low molar activity. Radiometabolite studies showed moderate metabolism of [18F]TEFM78 in rats (44% at 1 hour post-injection) and high plasma protein binding in both rat and human blood (>98%). In in vivo PET scans, [18F]TEFM78 cleared the blood rapidly, entered the rat brain and had higher uptake in white matter rich regions compared with grey matter regions. Kinetic modelling was completed on the scans with invasive input function and it was found that a 1-tissue model was preferred for this data. The total volume of distribution (VT) was 1.39 ± 0.06 mL/ccm in the whole brain, 1.58 ± 0.04 mL/ccm in the white matter and 1.39 ± 0.07 mL/ccm in grey matter. The immunofluorescence results confirm that S1P5 remains a target of interest to investigate oligodendrocytes in the context of MS, however the neuronal expression seen requires further investigation. [3H]TEFM180 is a sub-optimal ligand with low specific target engagement, however we demonstrated that this chemical scaffold is capable of crossing the blood-brain barrier and entering the CNS at time points favourable for a PET radiotracer, meaning future and optimised candidates from this structure could be more successful. [18F]TEFM78 is a promising ligand for PET imaging, however the radiosynthesis of [18F]TEFM78 should be improved to gain a higher molar activity to enable application of this technology in preclinical models of MS and potentially augment translational potential to clinical use.

Published
2023
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7. CHERISH

Author

Corns, Anthony, primary, Shaw, Robert, additional, Shine, Linda, additional, Henry, Sandra, additional, Pollard, Edward, additional, Driver, Toby, additional, Barker, Louise, additional, Hunt, Daniel, additional, Davies, Sarah, additional, Robson, Patrick, additional, Griffiths, Hywel, additional, Barry, James, additional, Craven, Kieran, additional, and Cullen, Sean, additional

Published
2023
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11. MotionInput v2.0 supporting DirectX: A modular library of open-source gesture-based machine learning and computer vision methods for interacting and controlling existing software with a webcam

Author

Kummen, Ashild, Li, Guanlin, Hassan, Ali, Ganeva, Teodora, Lu, Qianying, Shaw, Robert, Ratwatte, Chenuka, Zou, Yang, Han, Lu, Almazov, Emil, Visram, Sheena, Taylor, Andrew, Sebire, Neil J, Stott, Lee, Rogers, Yvonne, Roberts, Graham, and Mohamedally, Dean

Subjects
Computer Science - Computer Vision and Pattern Recognition, Computer Science - Graphics, Computer Science - Human-Computer Interaction, Computer Science - Machine Learning, D.2, I.4, J.3
Abstract

Touchless computer interaction has become an important consideration during the COVID-19 pandemic period. Despite progress in machine learning and computer vision that allows for advanced gesture recognition, an integrated collection of such open-source methods and a user-customisable approach to utilising them in a low-cost solution for touchless interaction in existing software is still missing. In this paper, we introduce the MotionInput v2.0 application. This application utilises published open-source libraries and additional gesture definitions developed to take the video stream from a standard RGB webcam as input. It then maps human motion gestures to input operations for existing applications and games. The user can choose their own preferred way of interacting from a series of motion types, including single and bi-modal hand gesturing, full-body repetitive or extremities-based exercises, head and facial movements, eye tracking, and combinations of the above. We also introduce a series of bespoke gesture recognition classifications as DirectInput triggers, including gestures for idle states, auto calibration, depth capture from a 2D RGB webcam stream and tracking of facial motions such as mouth motions, winking, and head direction with rotation. Three use case areas assisted the development of the modules: creativity software, office and clinical software, and gaming software. A collection of open-source libraries has been integrated and provide a layer of modular gesture mapping on top of existing mouse and keyboard controls in Windows via DirectX. With ease of access to webcams integrated into most laptops and desktop computers, touchless computing becomes more available with MotionInput v2.0, in a federated and locally processed method., Comment: 6 pages, 2 figures

Published
2021

14. A survey of the global impact of COVID‐19 on the practice of pediatric anesthesia: A study from the pediatric anesthesia COVID‐19 Collaborative Group

Author

Soneru, Codruta N, Fernandez, Allison M, Bradford, Victoria, Staffa, Steven J, Raman, Vidya T, Cravero, Joseph, Zurakowski, David, Meier, Petra M, Balakrishnan, Sindu, Bansal, Vipin, Torres, Angela Becerra, Beethe, Amy, Benzon, Hubert A, Bhandari, Angelina, Bocanegra, Ashley, Bould, Dylan, Peterson, Melissa Brooks, Brzenski, Alyssa, Busso, Veronica, Cain, James G, Cassidy, Myles, Cheon, Eric C, Chhabada, Surendrasingh, Correll, Lynnie R, Dalesio, Nicholas M, Davidson, Andrew, Derderian, Courtney, Dhumak, Vipul, Disma, Nicola, D'Mello, Ajay, Echeverry, Piedad, Ellison, Pavithra R, Erb, Thomas, Fajardo, Angelica, Falcon, Ricardo J, Frugoni, Brian, García, Javier, Giraldo, Olga Lucía, Glover, Chris D, Goeller, Jessica, Goobie, Susan M, Gooch, Ingrid, Granados, Lina Maria, Grivoyannis, Anastasia, Guruswamy, Velu, Hesselink, Emily, Hobbs, Jill, Hunyady, Agnes, Jain, Ranu, Jorge‐Reynolds, Lydia, Kato, Meredith A, King, Michael R, Kitzman, Jamie, Koh, Jeffrey, Lester, Andy, Lorinc, Amanda, Lozano, Constanza, Manupipatpong, Katherine, Matava, Clyde, McLuckie, Duncan, Merchant, Kanwal, Levy, Heather Mitzel, Muldowney, Bridget L, Navarro, Julian Andres, Nelson, Jonathon, Patel, Amish, Patel, Roshan, Ravula, Niroop, Reddy, Desigen, Reddy, Srijaya K, McCormick, Megan Rodgers, Roque, Remigio, Rosen, David, Beel, Elizabeth Rossmann, Rothschild, Leelach, Sarmiento, Lina, Shadrina, Anna, Shaw, Robert, Sheth, Michelle, Simpao, Allan F, Singh, Neeta, Smith, Timothy E, Soria, Claire, Szmuk, Peter, Taicher, Brad M, Tan, Gee Mei, Teng, Howard, Edala, Thejovathi, Tighe, Nathaniel, Tom, Simon, Trujillo, Alexander, Vishneski, Susan R, Vivas, Juan Pablo, Von Samek, Adam, von Ungern‐Sternberg, Britta S, Whyte, Simon, and Wilder, Robert T

Subjects
Clinical Research, Patient Safety, Pediatric, Generic health relevance, Good Health and Well Being, Anesthesia, Anesthesiologists, Anesthesiology, COVID-19, COVID-19 Testing, Child, Humans, Pandemics, Pediatricians, Pediatrics, Personal Protective Equipment, Practice Guidelines as Topic, Practice Patterns, Physicians', SARS-CoV-2, Societies, Medical, Surveys and Questionnaires, United States, hospital economics, pediatric anesthesia, personal protective equipment, preoperative testing, simulation, Pediatric Anesthesia COVID-19 Collaborative, Paediatrics and Reproductive Medicine
Abstract

BackgroundPediatric anesthesiology has been greatly impacted by COVID-19 in the delivery of care to patients and to the individual providers. With this study, we sought to survey pediatric centers and highlight the variations in care related to perioperative medicine during the COVID-19 pandemic, including the availability of protective equipment, the practice of pediatric anesthesia, and economic impact.AimThe aim of the survey was to determine how COVID-19 directly impacted pediatric anesthesia practices during the study period.MethodsA survey concerning four major domains (testing, safety, clinical management/policy, economics) was developed. It was pilot tested for clarity and content by members of the Pediatric Anesthesia COVID-19 Collaborative. The survey was administered by email to all Pediatric Anesthesia COVID-19 Collaborative members on September 1, 2020. Respondents had six weeks to complete the survey and were instructed to answer the questions based on their institution's practice during September 1 - October 13, 2020.ResultsSixty-three institutions (100% response rate) participated in the COVID-19 Pediatric Anesthesia Survey. Forty-one hospitals (65%) were from the United States, and 35% included other countries. N95 masks were available to anesthesia teams at 91% of institutions (n = 57) (95% CI: 80%-96%). COVID-19 testing criteria of anesthesia staff and guidelines to return to work varied by institution. Structured simulation training aimed at improving COVID-19 safety and patient care occurred at 62% of institutions (n = 39). Pediatric anesthesiologists were economically affected by a reduction in their employer benefits and restriction of travel due to employer imposed quarantine regulations.ConclusionOur data indicate that the COVID-19 pandemic has impacted the testing, safety, clinical management, and economics of pediatric anesthesia practice. Further investigation into the long-term consequences for the specialty is indicated.

Published
2021

15. Human leukocyte antigen alleles associate with COVID-19 vaccine immunogenicity and risk of breakthrough infection

Author

Mentzer, Alexander J., O’Connor, Daniel, Bibi, Sagida, Chelysheva, Irina, Clutterbuck, Elizabeth A., Demissie, Tesfaye, Dinesh, Tanya, Edwards, Nick J., Felle, Sally, Feng, Shuo, Flaxman, Amy L., Karp-Tatham, Eleanor, Li, Grace, Liu, Xinxue, Marchevsky, Natalie, Godfrey, Leila, Makinson, Rebecca, Bull, Maireid B., Fowler, Jamie, Alamad, Bana, Malinauskas, Tomas, Chong, Amanda Y., Sanders, Katherine, Shaw, Robert H., Voysey, Merryn, Snape, Matthew D., Pollard, Andrew J., Lambe, Teresa, and Knight, Julian C.

Published
2023
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18. Computational investigations of dispersion interactions between small molecules and graphene-like flakes

Author

Hughes, Tyler J., Shaw, Robert A., and Russo, Salvy P.

Subjects
Physics - Chemical Physics
Abstract

In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the efficacy of functionals commonly used for surface-based calculations, with and without the D3 correction of Grimme. We find that the inclusion of the correction is essential to get meaningful results, but there is otherwise little to distinguish between the functionals. We also present coupled-cluster quality interaction curves for \ce{H2} and \ce{NO2} interacting with large carbon flakes, acting as models for graphene surfaces, using novel absolutely localised molecular orbital based methods. These calculations demonstrate that the problems with empirically-corrected DFT when investigating dispersion appear to compound as the system size increases, with important implications for future computational studies of molecule-surface interactions.

Published
2020
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19. Single-particle entanglement and three forms of ambiguity

Author

Shaw, Robert

Subjects
Physics - History and Philosophy of Physics, Quantum Physics
Abstract

This paper discusses experiments with single-particle systems, some of whose states appear to be entangled. It shows that the interpretation of the experiments in terms of entanglement is ill-defined. Three forms of ambiguity are discussed. The choice of state-space and its dimensions is a matter of taste. There is not an a-priori natural partitioning of the state-space. The observables are not necessarily experimentally accessible and only determined by theory-laden extrapolation from experimental results. These ambiguities need to be addressed in the formulation of any general theory of entanglement.

Published
2019

20. Thermodynamic Computing

Author

Conte, Tom, DeBenedictis, Erik, Ganesh, Natesh, Hylton, Todd, Strachan, John Paul, Williams, R. Stanley, Alemi, Alexander, Altenberg, Lee, Crooks, Gavin, Crutchfield, James, del Rio, Lidia, Deutsch, Josh, DeWeese, Michael, Douglas, Khari, Esposito, Massimiliano, Frank, Michael, Fry, Robert, Harsha, Peter, Hill, Mark, Kello, Christopher, Krichmar, Jeff, Kumar, Suhas, Liu, Shih-Chii, Lloyd, Seth, Marsili, Matteo, Nemenman, Ilya, Nugent, Alex, Packard, Norman, Randall, Dana, Sadowski, Peter, Santhanam, Narayana, Shaw, Robert, Stieg, Adam, Stopnitzky, Elan, Teuscher, Christof, Watkins, Chris, Wolpert, David, Yang, Joshua, and Yufik, Yan

Subjects
Computer Science - Computers and Society, Computer Science - Emerging Technologies
Abstract

The hardware and software foundations laid in the first half of the 20th Century enabled the computing technologies that have transformed the world, but these foundations are now under siege. The current computing paradigm, which is the foundation of much of the current standards of living that we now enjoy, faces fundamental limitations that are evident from several perspectives. In terms of hardware, devices have become so small that we are struggling to eliminate the effects of thermodynamic fluctuations, which are unavoidable at the nanometer scale. In terms of software, our ability to imagine and program effective computational abstractions and implementations are clearly challenged in complex domains. In terms of systems, currently five percent of the power generated in the US is used to run computing systems - this astonishing figure is neither ecologically sustainable nor economically scalable. Economically, the cost of building next-generation semiconductor fabrication plants has soared past $10 billion. All of these difficulties - device scaling, software complexity, adaptability, energy consumption, and fabrication economics - indicate that the current computing paradigm has matured and that continued improvements along this path will be limited. If technological progress is to continue and corresponding social and economic benefits are to continue to accrue, computing must become much more capable, energy efficient, and affordable. We propose that progress in computing can continue under a united, physically grounded, computational paradigm centered on thermodynamics. Herein we propose a research agenda to extend these thermodynamic foundations into complex, non-equilibrium, self-organizing systems and apply them holistically to future computing systems that will harness nature's innate computational capacity. We call this type of computing "Thermodynamic Computing" or TC., Comment: A Computing Community Consortium (CCC) workshop report, 36 pages

Published
2019

23. School Leadership and Adaptation in Response to the COVID-19 Crisis

Author

Shaw, Robert

Abstract

The purpose of this study was to explore the leadership dynamics that supported the emergence of adaptive behavior among a school's professional staff in response to the challenges of the COVID-19 pandemic. When schools closed their doors in the spring of 2020, they were required to transition to a remote teaching and learning model, something that few, if any, were fully prepared to do. Adapting to a remote model and later to hybrid and simultaneous models required schools to rethink their operations and teachers to be innovative in their instructional strategies. Further, the pandemic's impact on students' mental health and social emotional development was an area of concern. Social distancing, contact tracing, and masking became more important as students returned to in-person learning in greater numbers in the 2020-2021 school year. All of these challenges required effective adaptation at the school level. Managing this scale of adaptation required effective school leadership. Using the framework of Complexity Leadership Theory, this case study examines how one school staff worked collaboratively to respond to the pandemic's challenges and how administrators and teachers collectively created and supported the conditions that allowed adaptation to occur. [The dissertation citations contained here are published with the permission of ProQuest LLC. Further reproduction is prohibited without permission. Copies of dissertations may be obtained by Telephone (800) 1-800-521-0600. Web page: http://www.proquest.com/en-US/products/dissertations/individuals.shtml.]

Published
2022

26. Stern-Gerlach: conceptually clean or acceptably vague?

Author

Shaw, Robert

Subjects
Physics - History and Philosophy of Physics
Abstract

This paper develops a number of quantum mechanical characterisations of Stern-Gerlach. It discusses areas of vagueness in their formulation. Philosophers criticise quantum mechanics for unacceptable vagueness in connection with the measurement problem. The quantum formulation problems identified by this paper go beyond the locus of philosophical criticism. It concludes with an open question, are some areas of vagueness in quantum mechanics more acceptable philosophically than others and, if so, why?, Comment: 8 pages

Published
2019

31. Low-scaling correlated methods for intermolecular interactions

Author

Shaw, Robert and Hill, J. Grant

Subjects
540
Abstract

In this work, I develop theories, and their implementations, for the high-accuracy study of large molecular systems. Intermolecular inter- actions are fundamental in nature, in particular in materials chemistry and biological systems. They are difficult to study theoretically due to the small energy differences and vast numbers of molecules involved. Present high-accuracy methods can typically only deal with at most a few molecules in a single calculation, limiting applications to the gas phase. Using absolutely localised molecular orbitals (ALMOs), I develop a new correlated method for intermolecular interactions that is linear scaling in the number of molecules, with accuracy sim- ilar to coupled-cluster with single and double excitations (CCSD). I give details of an implementation that minimises the memory imprint and processor time, as well as allowing for extensive parallelisation. Results over benchmark databases of non-covalent interactions show consistent agreement within 0.5 kcal/mol of the CCSD result, with timings two orders of magnitude smaller. Subsequently, I derive an- alytical derivatives for the total energy, allowing for rapid geometry optimisations on large scale systems. Again, geometrical parameters and vibrational frequencies are shown to agree well with CCSD results. Finally, I extend the ALMO approach to multi-configurational systems, and in particular excited states, demonstrating how it can then be used as an embedding-type method, where different subsys- tems are treated to different levels of accuracy. This culminates in the reproduction and elucidation of experimentally observed shifts in the photoelectron spectrum of phenol when in water, compared to the gas phase. The methods developed herein thus allow for the high- accuracy treatment of much larger condensed-matter systems than has previously been possible.

Published
2019

32. Heat inactivation of clinical COVID-19 samples on an industrial scale for low risk and efficient high-throughput qRT-PCR diagnostic testing

Author

Delpuech, Oona, Douthwaite, Julie A., Hill, Thomas, Niranjan, Dhevahi, Malintan, Nancy T., Duvoisin, Hannah, Elliott, Jane, Goodfellow, Ian, Hosmillo, Myra, Orton, Alexandra L., Taylor, Molly A., Brankin, Christopher, Pitt, Haidee, Ross-Thriepland, Douglas, Siek, Magdalena, Cuthbert, Anna, Richards, Ian, Ferdinand, John R., Barker, Colin, Shaw, Robert, Ariani, Cristina, Waddell, Ian, Rees, Steve, Green, Clive, Clark, Roger, Upadhyay, Abhishek, and Howes, Rob

Published
2022
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34. Effect of priming interval on reactogenicity, peak immunological response, and waning after homologous and heterologous COVID-19 vaccine schedules: exploratory analyses of Com-COV, a randomised control trial

Author

Munro, Alasdair P.S., Bartholomew, Jazz, Presland, Laura, Horswill, Sarah, Warren, Sarah, Varkonyi-Clifford, Sophie, Saich, Stephen, Adams, Kirsty, Ricamara, Marivic, Turner, Nicola, Yee Ting, Nicole Y., Whittley, Sarah, Rampling, Tommy, Desai, Amisha, Brown, Claire H., Qureshi, Ehsaan, Gokani, Karishma, Naker, Kush, Kellett Wright, Johanna K., Williams, Rachel L., Riaz, Tawassal, Penciu, Florentina D., Carson, Amy, Di Maso, Claudio, Mead, Gracie, Howe, Elizabeth G., Vichos, Iason, Ghulam Farooq, Mujtaba, Noristani, Rabiullah, Yao, Xin L., Oldfield, Neil J., Hammersley, Daniel, Belton, Sue, Royal, Simon, San Francisco Ramos, Alberto, Hultin, Cecilia, Galiza, Eva P., Crook, Rebecca, Bula, Marcin, Fyles, Fred, Burhan, Hassan, Maelin, Flora, Hughes, Elen, Okenyi, Emmanuel, Shaw, Robert H, Liu, Xinxue, Stuart, Arabella S V, Greenland, Melanie, Aley, Parvinder K, Andrews, Nick J, Cameron, J Claire, Charlton, Sue, Clutterbuck, Elizabeth A, Collins, Andrea M, Dejnirattisai, Wanwisa, Dinesh, Tanya, Faust, Saul N, Ferreira, Daniela M, Finn, Adam, Green, Christopher A, Hallis, Bassam, Heath, Paul T, Hill, Helen, Lambe, Teresa, Lazarus, Rajeka, Libri, Vincenzo, Long, Fei, Mujadidi, Yama F, Plested, Emma L, Morey, Ella R, Provstgaard-Morys, Samuel, Ramasamy, Maheshi N, Ramsay, Mary, Read, Robert C, Robinson, Hannah, Screaton, Gavin R, Singh, Nisha, Turner, David P J, Turner, Paul J, Walker, Laura L, White, Rachel, Nguyen-Van-Tam, Jonathan S, and Snape, Matthew D

Published
2022
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37. BasisOpt: A Python package for quantum chemistry basis set optimization.

Author

Shaw, Robert A. and Hill, J. Grant

Subjects
*QUANTUM efficiency, *STANDARDIZED tests, *QUANTUM chemistry, *DATA visualization
Abstract

The accuracy and efficiency of molecular quantum chemical calculations depend critically on the basis set used. However, the development of novel basis sets is hindered because much of the literature relies on the use of opaque processes and tools that are not publicly available. We present here BasisOpt, a tool for the automated optimization of basis sets with an easy-to-use framework. It features an open and accessible workflow for basis set optimization that can be easily adapted to almost any quantum chemistry program, a standardized approach to testing basis sets, and visualization of both the optimized basis sets and the optimization process. We provide examples of usage in realistic basis set optimization scenarios where: (i) a density fitting basis set is optimized for He, Ne, and Ar; (ii) the exponents of the def2-SVP basis are re-optimized for a set of molecules rather than atoms; and (iii) a large, almost saturated basis of sp primitives is automatically reduced to (10s5p) while achieving the lowest energy for such a basis set composition. [ABSTRACT FROM AUTHOR]

Published
2023
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41. Virtual Heritage Learning Environments

Author

Meegan, Eimear, Murphy, Maurice, Keenaghan, Garrett, Corns, Anthony, Shaw, Robert, Fai, Stephen, Scandura, Simona, Chenaux, Alain, Goos, Gerhard, Founding Editor, Hartmanis, Juris, Founding Editor, Bertino, Elisa, Editorial Board Member, Gao, Wen, Editorial Board Member, Steffen, Bernhard, Editorial Board Member, Woeginger, Gerhard, Editorial Board Member, Yung, Moti, Editorial Board Member, Ioannides, Marinos, editor, Fink, Eleanor, editor, Cantoni, Lorenzo, editor, and Champion, Erik, editor

Published
2021
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43. Immunogenicity, safety, and reactogenicity of heterologous COVID-19 primary vaccination incorporating mRNA, viral-vector, and protein-adjuvant vaccines in the UK (Com-COV2): a single-blind, randomised, phase 2, non-inferiority trial

Author

Stuart, Arabella S V, Shaw, Robert H, Liu, Xinxue, Greenland, Melanie, Aley, Parvinder K, Andrews, Nick J, Cameron, J C, Charlton, Sue, Clutterbuck, Elizabeth A, Collins, Andrea M, Darton, Tom, Dinesh, Tanya, Duncan, Christopher J A, England, Anna, Faust, Saul N, Ferreira, Daniela M, Finn, Adam, Goodman, Anna L, Green, Christopher A, Hallis, Bassam, Heath, Paul T, Hill, Helen, Horsington, Bryn M, Lambe, Teresa, Lazarus, Rajeka, Libri, Vincenzo, Lillie, Patrick J, Mujadidi, Yama F, Payne, Ruth, Plested, Emma L, Provstgaard-Morys, Samuel, Ramasamy, Maheshi N, Ramsay, Mary, Read, Robert C, Robinson, Hannah, Screaton, Gavin R, Singh, Nisha, Turner, David P J, Turner, Paul J, Vichos, Iason, White, Rachel, Nguyen-Van-Tam, Jonathan S, and Snape, Matthew D

Published
2022
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44. Politics of rhythm and crisis in the slow death of higher education: implications for academic work and student support.

Author

Shaw, Robert and Blazek, Matej

Subjects
HIGHER education, STUDENT financial aid, ACADEMIC workload of students
Abstract

This paper explores the role that conflicting rhythms of academic life and crisis have on the ability of academics to meet their commitments, such as providing support to students. Drawing from our experience in UK higher education, we argue that contemporary academic life can be seen as a constant process of being taken over by different crises. These crises tend to follow a rhythm of brief periods as emergencies subsequently operationalised into forms of ongoing, unresolved crisis. In turn, these crisis rhythms intersect with contrasting rhythms of different actors in university life, specifically that of academics, the institution itself, and students. Drawing from Lefebvre's vocabulary of rhythmanalysis, we argue that the arrhythmia between these different groups in the university is a key part in the failure of higher education to do more than proliferate crisis. Illustrated by our experiences in student-support focused roles during the height of COVID-19 lockdowns, we explore how this particular crisis imposed itself as emergency but was then absorbed into the group of ongoing crises which impact on academic life. The paper concludes with suggestions of alternative approaches to university workload for staff and students alike, which might render university life more eurhythmic and equitable. [ABSTRACT FROM AUTHOR]

Published
2024
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46. Safety and immunogenicity of seven COVID-19 vaccines as a third dose (booster) following two doses of ChAdOx1 nCov-19 or BNT162b2 in the UK (COV-BOOST): a blinded, multicentre, randomised, controlled, phase 2 trial

Author

Riordan, Andrew, Ustianowski, Andrew, Rogers, Chris A, Hughes, Stephen, Longshaw, Laura, Stockport, Jane, Hughes, Rachel, Grundy, Lynne, Tudor Jones, Lona, Guha, Arpan, Snashall, Emma, Eadsforth, Tom, Reeder, Sally, Storton, Kim, Munusamy, Malathi, Tandy, Bridget, Egbo, Akamino, Cox, Stephen, Ahmed, Nabeela Nazir, Shenoy, Anil, Bousfield, Rachel, Wixted, Donna, Gutteridge, Helen, Mansfield, Becky, Herbert, Christopher, Holliday, Kyra, Calderwood, James, Barker, Dominique, Brandon, Jacqueline, Tulloch, Hayley, Colquhoun, Suzie, Thorp, Helen, Radford, Helen, Evans, Julie, Baker, Helena, Thorpe, Jeanette, Batham, Sally, Hailstone, Jessica, Phillips, Rachael, Kumar, Dileep, Westwell, Fran, Makia, Fiona, Hopkins, NinaSimone, Barcella, Lara, Mpelembue, Mushiya, dabagh, Maja, lang, Matilda, khan, Farida, Adebambo, Olumide, Chita, Sunder, Corrah, Tumena, Whittington, Ashley, John, Laurence, Roche, Siobhan, Wagstaff, Lynda, Farrier, Adam, Bisnauthsing, Karen, Serafimova, Teona, Nanino, Elisa, Cooney, Enya, Wilson-Goldsmith, Jaimie, Nguyen, Hanna, Mazzella, Andrea, Jackson, Beth, Aslam, Suahil, Bawa, Tanveer, Broadhead, Samantha, Farooqi, Sadaf, Piper, Jo, Weighell, Rowena, Pickup, Lorinda, Shamtally, Djamila, Domingo, Jason, Kourampa, Evgenia, Hale, Colin, Gibney, Jennifer, Stackpoole, Michael, Rashid-Gardner, Zalina, Lyon, Rebecca, McDonnell, Chloe, Cole, Christine, Stewart, Anna, McMillan, Gillian, Savage, Mary, Beckett, Helen, Moorbey, Chantelle, Desai, Amisha, Brown, Claire, Naker, Kush, Qureshi, Ehsaan, Trinham, Charlotte, Sabine, Charlotte, Moore, Sophie, Hurdover, Steve, Justice, Edwin, Smith, David, Plested, Emma, Ferreira Da Silva, Carla, White, Rachel, Robinson, Hannah, Cifuentes, Liliana, Morshead, Gertraud, Drake-Brockman, Rachael, Kinch, Patrick, Kasanyinga, Mwila, Clutterbuck, Elizabeth A., Bibi, Sagida, Stuart, Arabella SV, Shaw, Robert H, Singh, Michael, Champaneri, Trishna, Irwin, Margaret, Khan, Mohammed, Kownacka, Alicja, Nabunjo, Martha, Osuji, Carool, Hladkiwskyj, John, Galvin, Dominic, Patel, Gita, Mouland, Johanna, Longhurst, Beverley, Moon, Maria, Giddins, Beth, Pereira Dias Alves, Carlota, Richmond, Leah, Minnis, Christine, Baryschpolec, Sonia, Elliott, Scott, Fox, Lauren, Graham, Victoria, Baker, Natalie, Godwin, Kerry, Buttigieg, Karren, Knight, Chanice, Brown, Phillip, Lall, Paminder, Shaik, Imam, Chiplin, Emily, Brunt, Emily, Leung, Stephanie, Allen, Lauren, Thomas, Steve, Fraser, Sara, Choi, Bea, Gouriet, Jade, Freedman, Andrew, Perkins, Jonathan, Gowland, Andrew, Macdonald, Jonathan, Seenan, John Paul, Starinskij, Igor, Seaton, Andrew, Peters, Erica, Singh, Stephen, Gardside, Ben, Bonnaud, Avril, Davies, Ceri, Gordon, Elizabeth, Keenan, Samantha, Hall, Jane, Wilkins, Suzanne, Tasker, Suzanne, James, Rob, Seath, Ingrid, Littlewood, Kelly, Newman, Joseph, Boubriak, Iryna, Suggitt, Debbie, Haydock, Helen, Bennett, Sara, Woodyatt, Wiesia, Hughes, Kerry, Bell, Judith, Coughlan, Tricia, van Welsenes, Donald, Kamal, Mohammed, Cooper, Chris, Tunstall, Simon, Ronan, Nicholas, Cutts, Rebecca, Dare, Tracey, Yim, Yee Ting Nicole, Whittley, Sarah, Ricamara, Marivic, Hamal, Shama, Adams, Kirsty, Baker, Holly, Driver, Kimberley, Turner, Nicola, Rawlins, Todd, Roy, Subarna, Merida-Morillas, Marta, Sakagami, Yukari, Andrews, Antonette, Goncalves cordeiro, Lillian, Stokes, Matthew, Ambihapathy, Wythehi, Spencer, Joanne, Parungao, Nina, Berry, Lisa, Cullinane, James, Presland, Laura, Ross-Russell, Amy, Warren, Sarah, Baker, Jonathan, Oliver, Abigail, Buadi, Amanda, Lee, Kim, Haskell, Louise, Romani, Rossana, Bentley, Ian, Whitbred, Tim, Fowler, Simon, Gavin, John, Magee, Alan, Watson, Tara, Nightingale, Kari, Marius, Phedra, Summerton, Eloise, Locke, Emily, Honey, Thomas, Lingwood, Aidan, de la Haye, Anastasia, Elliott, Ryan Stephen, Underwood, Karen, King, Mikayala, Davies-Dear, Sharon, Horsfall, Emily, Chalwin, Olivia, Burton, Holly, Edwards, Christopher J, Welham, Benjamin, Garrahy, Sarah, Hall, Fran, Ladikou, Eleni, Mullan, Dee, Hansen, Daniel, Campbell, Marion, Dos Santos, Filipa, Habash-Bailey, Haniah, Lakeman, Nicki, Branney, Debbie, Vamplew, Luke, Hogan, Alison, Frankham, Jorden, Wiselka, Martin, Vail, Dennyl, Wenn, Victoria, Renals, Valerie, Ellis, Kate, Lewis-Taylor, Jessica, Magan, Javier, Hardy, Anna, Appleby, Kim, Munro, Alasdair P S, Janani, Leila, Cornelius, Victoria, Aley, Parvinder K, Babbage, Gavin, Baxter, David, Bula, Marcin, Cathie, Katrina, Chatterjee, Krishna, Dodd, Kate, Enever, Yvanne, Gokani, Karishma, Goodman, Anna L, Green, Christopher A, Harndahl, Linda, Haughney, John, Hicks, Alexander, van der Klaauw, Agatha A, Kwok, Jonathan, Lambe, Teresa, Libri, Vincenzo, Llewelyn, Martin J, McGregor, Alastair C, Minassian, Angela M, Moore, Patrick, Mughal, Mehmood, Mujadidi, Yama F, Murira, Jennifer, Osanlou, Orod, Osanlou, Rostam, Owens, Daniel R, Pacurar, Mihaela, Palfreeman, Adrian, Pan, Daniel, Rampling, Tommy, Regan, Karen, Saich, Stephen, Salkeld, Jo, Saralaya, Dinesh, Sharma, Sunil, Sheridan, Ray, Sturdy, Ann, Thomson, Emma C, Todd, Shirley, Twelves, Chris, Read, Robert C, Charlton, Sue, Hallis, Bassam, Ramsay, Mary, Andrews, Nick, Nguyen-Van-Tam, Jonathan S, Snape, Matthew D, Liu, Xinxue, and Faust, Saul N

Published
2021
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50. Reactogenicity and immunogenicity after a late second dose or a third dose of ChAdOx1 nCoV-19 in the UK: a substudy of two randomised controlled trials (COV001 and COV002)

Author

Adlou, Syed, Aley, Robert, Ali, Aabidah, Anslow, Rachel, Baker, Megan, Baker, Phillip, Barrett, Jordan R., Bates, Louise, Beadon, Kirsten, Beckley, Rebecca, Bell, Jonathan, Bellamy, Duncan, Beveridge, Amy, Bissett, Cameron, Blackwell, Luke, Bletchly, Heather, Boyd, Amy, Bridges-Webb, Alice, Brown, Charlie, Byard, Nicholas, Camara, Susana, Cifuentes Gutierrez, Liliana, Collins, Andrea M., Cooper, Rachel, Crocker, Wendy E.M., Darton, Thomas C., Davies, Hannah, Davies, Judith, Demissie, Tesfaye, Di Maso, Claudio, Dinesh, Tanya, Donnellan, Francesca R., Douglas, Alexander D., Drake-Brockman, Rachael, Duncan, Christopher J.A., Elias, Sean C., Emary, Katherine R.W., Ghulam Farooq, Mutjaba, Faust, Saul N., Felle, Sally, Ferreira, Daniela, Ferreira Da Silva, Carla, Finn, Adam, Ford, Karen J., Francis, Emma, Furze, Julie, Fuskova, Michelle, Galiza, Eva, Gibertoni Cruz, Ana, Godfrey, Leila, Goodman, Anna L., Green, Catherine, Green, Christopher A., Greenwood, Nicola, Harrison, Daisy, Hart, Thomas C., Hawkins, Sophia, Heath, Paul T., Hill, Helen, Hillson, Kushalinii, Horsington, Bryn, Hou, Mimi M., Howe, Elizabeth, Howell, Nicola, Joe, Carina, Jones, Elizabeth, Kasanyinga, Mwila, Keen, Jade, Kelly, Sarah, Kerr, David, Khan, Liaquat, Khozoee, Baktash, Kinch, Jasmin, Kinch, Patrick, Koleva, Stanislava, Kwok, Jonathan, Larkworthy, Colin W., Lawrie, Alison M., Lazarus, Rajeka, Lees, Emily A., Li, Grace, Libri, Vincenzo, Lillie, Patrick J., Linder, Aline, Long, Fei, Lopez Ramon, Raquel, Mabbett, Reece, Makinson, Rebecca, Marinou, Spyridoula, Marlow, Emma, Marshall, Julia L., Mazur, Olga, McEwan, Joanne, McGregor, Alastair C., Mokaya, Jolynne, Morey, Ella, Morshead, Gertraud, Morter, Richard, Muller, Jilly, Mweu, Philomena, Noristani, Rabiullah, Owino, Nelly, Polo Peralta Alvarez, Marco, Platt, Abigail, Pollock, Katrina M., Poulton, Ian, Provstgaard-Morys, Samuel, Pulido-Gomez, David, Rajan, Matthew, Ramos Lopez, Fernando, Ritchie, Adam, Roberts, Hannah, Rollier, Christine, Rudiansyah, Indra, Sanders, Katherine, Saunders, Jack E., Seddiqi, Samiullah, Sharpe, Hannah R., Shaw, Robert, Silva-Reyes, Laura, Singh, Nisha, Smith, David J., Smith, Catherine C., Smith, Andrew, Spencer, Alexandra J., Stuart, Arabella S.V., Sutherland, Rebecca, Szigeti, Anna, Tang, Karly, Thomas, Merin, Thomas, Tonia M., Thompson, Amber, Thomson, Emma C., Török, Estée M., Toshner, Mark, Tran, Nguyen, Trivett, Rose, Turnbull, Iain, Turner, Cheryl, Turner, David P.J., Ulaszewska, Marta, Vichos, Iason, Walker, Laura, Watson, Marion E., Whelan, Conor, White, Rachel, Williams, Sarah J., Williams, Christopher J.A., Wright, Daniel, Yao, Andy, Flaxman, Amy, Marchevsky, Natalie G, Jenkin, Daniel, Aboagye, Jeremy, Aley, Parvinder K, Angus, Brian, Belij-Rammerstorfer, Sandra, Bibi, Sagida, Bittaye, Mustapha, Cappuccini, Federica, Cicconi, Paola, Clutterbuck, Elizabeth A, Davies, Sophie, Dejnirattisai, Wanwisa, Dold, Christina, Ewer, Katie J, Folegatti, Pedro M, Fowler, Jamie, Hill, Adrian V S, Kerridge, Simon, Minassian, Angela M, Mongkolsapaya, Juthathip, Mujadidi, Yama F, Plested, Emma, Ramasamy, Maheshi N, Robinson, Hannah, Sanders, Helen, Sheehan, Emma, Smith, Holly, Snape, Matthew D, Song, Rinn, Woods, Danielle, Screaton, Gavin, Gilbert, Sarah C, Voysey, Merryn, Pollard, Andrew J, and Lambe, Teresa

Published
2021
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