1,044 results match your criteria: "School of Engineering and Physical Sciences[Affiliation]"

Modular Approach to Selected Configuration Interaction in an Arbitrary Spin Basis: Implementation and Comparison of Approaches.

J Chem Theory Comput

December 2023

Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, U.K.

Article Synopsis
  • A modular selected configuration interaction (SCI) code has been created using existing Monte-Carlo configuration interaction (MCCI) methods, allowing easy implementation of various selection protocols for better wave function comparison.
  • Initial adaptations of the SCI theories focus on energy- or coefficient-driven selection schemes and support Slater determinants (SDs) and configuration state functions (CSFs), improving accuracy and efficiency in calculating wave functions.
  • The developed SCI methods demonstrated high accuracy in predicting potential energy surfaces, achieving compact wave functions with minimal error while using a tiny fraction of the full configuration interaction (FCI) space.
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Purification of valuable engineered proteins and enzymes can be laborious, costly, and generating large amount of chemical waste. Whilst enzyme immobilization can enhance recycling and reuse of enzymes, conventional methods for immobilizing engineered enzymes from purified samples are also inefficient with multiple-step protocols, regarding both the carrier preparation and enzyme binding. Nickel ferrite magnetic nanoparticles (NiFeO MNPs) offer distinct advantages in both purification and immobilization of enzymes.

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Applications of machine learning in time-domain fluorescence lifetime imaging: a review.

Methods Appl Fluoresc

February 2024

Dorian Gouzou and Marta Vallejo are with Institute of Signals, Sensors and Systems, School of Engineering and Physical Sciences, Heriot Watt University, Edinburgh, EH14 4AS, United Kingdom.

Many medical imaging modalities have benefited from recent advances in Machine Learning (ML), specifically in deep learning, such as neural networks. Computers can be trained to investigate and enhance medical imaging methods without using valuable human resources. In recent years, Fluorescence Lifetime Imaging (FLIm) has received increasing attention from the ML community.

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For the first time, we demonstrate a photoelectrocatalysis technique for simultaneous surfactant pollutant degradation and green hydrogen generation using mesoporous WO/BiVO photoanode under simulated sunlight irradiation. The materials properties such as morphology, crystallite structure, chemical environment, optical absorbance, and bandgap energy of the WO/BiVO films are examined and discussed. We have tested the anionic type (sodium 2-naphthalenesulfonate (S2NS)) and cationic type surfactants (benzyl alkyl dimethylammonium compounds (BAC-C12)) as model pollutants.

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Longitudinally variable 3D optical polarization structures.

Sci Adv

November 2023

Institute of Photonics and Quantum Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, UK.

Generation and manipulation of three-dimensional (3D) optical polarization structures have received considerable interest because of their distinctive optical features and potential applications. However, the realization of multiple 3D polarization structures in a queue along the light propagation direction has not yet been reported. We propose and experimentally demonstrate a metalens to create longitudinally variable 3D polarization knots.

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Analytic Non-adiabatic Couplings for Selected Configuration Interaction via Approximate Degenerate Coupled Perturbed Hartree-Fock.

J Chem Theory Comput

November 2023

Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, U.K.

We use degenerate perturbation theory and assume that for degenerate pairs of orbitals, the coupled perturbed Hartree-Fock coefficients are symmetric in the degenerate basis to show [Formula: see text] is the only modification needed in the original molecular orbital basis. This enables us to develop efficient and accurate analytic nonadiabatic couplings between electronic states for selected configuration interactions (CIs). Even when the states belong to different irreducible representations, degenerate orbital pairs cannot be excluded by symmetry.

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Wastewater Treatment for Carbon Dioxide Removal.

ACS Omega

October 2023

School of Engineering, Institute for Infrastructure and Environment, University of Edinburgh, Edinburgh EH9 3JL, United Kingdom.

Wastewater treatment is notorious for its hefty carbon footprint, accounting for 1-2% of global greenhouse gas (GHG) emissions. Nonetheless, the treatment process itself could also present an innovative carbon dioxide removal (CDR) approach. Here, the calcium (Ca)-rich effluent of a phosphorus (P) recovery system from municipal wastewater (P recovered as calcium phosphate) was used for CDR.

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The mental representation of the body in action can be explored using motor imagery (MI) tasks. MI tasks can be allocated along a continuum going from more implicit to more explicit tasks, where the discriminant is the degree of action monitoring required to solve the tasks (which is the awareness of using the mental representation of our own body to monitor our motor imagery). Tasks based on laterality judgments, such as the Hand Laterality Task (HLT) and the Foot Laterality Task (FLT), provide an example of more implicit tasks (i.

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Exploring the role of disgust in hands and feet laterality judgement tasks.

Q J Exp Psychol (Hove)

July 2024

Psychology Department, School of Social Sciences, Heriot-Watt University, Edinburgh, UK.

The hand laterality task (HLT) and the foot laterality task (FLT) are used to explore motor imagery, the ability to imagine an action without executing it. With our limbs, we interact with our body, with others, and with the environment. These contacts might cause negative feelings, such as disgust.

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Embryonic mesenchymal cells are dispersed within an extracellular matrix but can coalesce to form condensates with key developmental roles. Cells within condensates undergo fate and morphological changes and induce cell fate changes in nearby epithelia to produce structures including hair follicles, feathers, or intestinal villi. Here, by imaging mouse and chicken embryonic skin, we find that mesenchymal cells undergo much of their dispersal in early interphase, in a stereotyped process of displacement driven by 3 hours of rapid and persistent migration followed by a long period of low motility.

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QCT-based computational bone strength assessment updated with MRI-derived 'hidden' microporosity.

J Mech Behav Biomed Mater

November 2023

School of Engineering and Physical Sciences, Institute of Mechanical, Process and Energy Engineering, Heriot-Watt University, Edinburgh, UK. Electronic address:

Microdamage accumulated through sustained periods of cyclic loading or single overloading events contributes to bone fragility through a reduction in stiffness and strength. Monitoring microdamage in vivo remains unattainable by clinical imaging modalities. As such, there are no established computational methods for clinical fracture risk assessment that account for microdamage that exists in vivo at any specific timepoint.

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A direct intermolecular decarboxylative Giese amidation reaction from bench stable, non-toxic and environmentally benign oxamic acids has been developed, which allows for easy access to 1,4-difunctionalised compounds which are not otherwise readily accessible. Crucially, a more general acceptor substrate scope is now possible, which renders the Giese amidation applicable to more complex substrates such as natural products and chiral building blocks. Two different photocatalytic methods (one oxidative and the other reductive quenching cycles) and one metal- and light-free method were developed and the flexibility provided by different conditions proved to be crucial for enabling a more general substrate scope.

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Petroleum pollution in the ocean has increased because of rapid population growth and modernization, requiring urgent remediation. Our understanding of the metabolic response of native microbial communities to oil spills is not well understood. Here, we explored the baseline hydrocarbon-degrading communities of a subarctic Atlantic region to uncover the metabolic potential of the bacteria that inhabit the surface and subsurface water.

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Response of the mechanical and chiral character of ethane to ultra-fast laser pulses.

J Comput Chem

January 2024

Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource National and Local Joint Engineering Laboratory for New Petro-chemical Materials and Fine Utilization of Resources, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, China.

A pair of simulated left and right circularly polarized ultra-fast laser pulses of duration 20 femtoseconds that induce a mixture of excited states are applied to ethane. The response of the electron dynamics is investigated within the next generation quantum theory of atoms in molecules (NG-QTAIM) using third-generation eigenvector-trajectories which are introduced in this work. This enables an analysis of the mechanical and chiral properties of the electron dynamics of ethane without needing to subject the C-C bond to external torsions as was the case for second-generation eigenvector-trajectories.

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Article Synopsis
  • * The porosity index (PI) serves as an indirect measure of bone strength, but traditional MRI methods struggle to adequately assess bone architecture due to tightly bound water protons.
  • * A novel dual-echo ultra-short echo time (UTE) MRI technique was used to calculate PI from cadaver specimens, revealing an inverse correlation between PI and bone mineral density (BMD), indicating the need for further research on correlation patterns and PI's relevance in horses with stress injuries.
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The rapid increase in energy consumption around the world is the main challenge that compromises and affects the environment. Electricity generation, which mainly depends on fossil fuels, produces around 80% of CO emissions released into the atmosphere. Renewables are a remarkable alternative for energy production.

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Functional non-uniformity of periodontal ligaments tunes mechanobiological stimuli across soft- and hard-tissue interfaces.

Acta Biomater

October 2023

School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, NSW 2006, Australia. Electronic address:

Article Synopsis
  • The bone-periodontal ligament-tooth (BPT) complex is an important interface that helps bones quickly adjust to external loads by managing the remodelling of alveolar bone.
  • The study introduces a framework that utilizes three advanced bioengineering techniques to explore how the periodontal ligament (PDL) adapts mechanical signals to influence surrounding alveolar bone.
  • By analyzing the balance of pressures and energy within the PDL and alveolar bone, the research enhances our understanding of the PDL's role in maintaining bone health, with potential applications in tissue engineering and regenerative medicine.
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Tensile Properties of In Situ 3D Printed Glass Fiber-Reinforced PLA.

Polymers (Basel)

August 2023

School of Engineering and Physical Sciences, Heriot-Watt University Malaysia, No. 1, Jalan Venna P5/2, Precinct 5, Putrajaya 62200, Malaysia.

A 3D printed composite via the fused filament fabrication (FFF) technique has potential to enhance the mechanical properties of FFF 3D printed parts. The most commonly employed techniques for 3D composite printing (method 1) utilized premixed composite filaments, where the fibers were integrated into thermoplastic materials prior to printing. In the second method (method 2), short fibers and thermoplastic were mixed together within the extruder of a 3D printer to form a composite part.

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The bound state in the continuum in flexible terahertz metasurfaces enabled sensitive biosensing.

Phys Chem Chem Phys

August 2023

Shenzhen Key Laboratory of Ultraintense Laser and Advanced Material Technology, Center for Advanced Material Diagnostic Technology, and College of Engineering Physics, Shenzhen Technology University, Shenzhen 518118, China.

The combination of a flexible device and novel electromagnetic resonances offers new dimensions to manipulate electromagnetic waves and promises new device functionalities. In this study, we experimentally demonstrate a flexible metasurface that can support the bound state in the continuum (BIC) in the terahertz regime. The metasurface consists of toroidal dipole resonant units on top of the flexible polyimide substrate, which can support a terahertz Friedrich-Wintgen BIC resonance, and the resonance characteristics can be tuned by changing the parameters of the coupling unit among two resonant modes.

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By mixing ionic liquids (ILs), it is possible to fine-tune their bulk and interfacial structure. This alters their physical properties and solvation behavior and is a simple way to prepare a collection of ILs whose properties can be tuned to optimize a specific application. In this study, mixtures of perfluorinated and alkylated ILs have been prepared, and links between composition, properties, and nanostructure have been investigated.

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Exposure assessment for repeated sub-concussive head impacts in soccer: The HEalth and Ageing Data IN the Game of football (HEADING) study.

Int J Hyg Environ Health

August 2023

Research Group, Institute of Occupational Medicine, Edinburgh, UK; School of Engineering and Physical Sciences, Heriot Watt University, Edinburgh, UK.

The purpose of this paper was to develop exposure estimates for repetitive sub-concussive head impacts (RSHI) for use in epidemiological analyses. We used a questionnaire to collect lifetime history of heading and other head contacts associated with training and playing football from 159 former footballers all members of the English professional football association. We used linear mixed effect regression with player as the random effect, to model the number of headers, blows to the head and head-to-head impacts as a function of potential exposure affecting factors, which were treated as the fixed effects.

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A Comprehensive Review of In-Body Biomedical Antennas: Design, Challenges and Applications.

Micromachines (Basel)

July 2023

Institute of Sensors, Signals and Systems, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, UK.

In-body biomedical devices (IBBDs) are receiving significant attention in the discovery of solutions to complex medical conditions. Biomedical devices, which can be ingested, injected or implanted in the human body, have made it viable to screen the physiological signs of a patient wirelessly, without regular hospital appointments and routine check-ups, where the antenna is a mandatory element for transferring bio-data from the IBBDs to the external world. However, the design of an in-body antenna is challenging due to the dispersion of the dielectric constant of the tissues and unpredictability of the organ structures of the human body, which can absorb most of the antenna radiation.

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Computational homogenization of histological microstructures in human prostate tissue: Heterogeneity, anisotropy and tension-compression asymmetry.

Int J Numer Method Biomed Eng

November 2023

Institute of Mechanical, Process and Energy Engineering, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, UK.

Human prostatic tissue exhibits complex mechanical behaviour due to its multiphasic, heterogeneous nature, with hierarchical microstructures involving epithelial compartments, acinar lumens and stromal tissue all interconnected in complex networks. This study aims to establish a computational homogenization framework for quantifying the mechanical behaviour of prostate tissue, considering its multiphasic heterogeneous microstructures and the mechanical characteristics of tissue constituents. Representative tissue microstructure models were reconstructed from high-resolution histology images.

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