A5065016130- Diamond and Carbon-based Materials Research
- Electronic and Structural Properties of Oxides
- Machine Learning in Materials Science
- Molecular Junctions and Nanostructures
- Analytical Chemistry and Sensors
- Spectroscopy and Quantum Chemical Studies
- Chemical Reaction Mechanisms
- Advanced Chemical Physics Studies
- Organic Chemistry Cycloaddition Reactions
- Surface and Thin Film Phenomena
- Advanced Memory and Neural Computing
- Force Microscopy Techniques and Applications
- Cloud Computing and Resource Management
- Machine Learning and Data Classification
- Electrocatalysts for Energy Conversion
- Evolutionary Algorithms and Applications
- Photoacoustic and Ultrasonic Imaging
- Electron and X-Ray Spectroscopy Techniques
- Software Engineering Research
- Chemistry and Chemical Engineering
- Chemical Reactions and Mechanisms
- Surface Chemistry and Catalysis
- Parallel Computing and Optimization Techniques
- Block Copolymer Self-Assembly
- Electrodeposition and Electroless Coatings
University of Nottingham
2024
University of Warwick
2021-2023
2D electrode materials are often deployed on conductive supports for electrochemistry and there is a great need to understand fundamental electrochemical processes in this configuration. Here, an integrated experimental-theoretical approach used resolve the key electronic interactions outer-sphere electron transfer (OS-ET), cornerstone elementary reaction, at graphene as-grown copper electrode. Using scanning cell microscopy, co-located structural classical hexaamineruthenium (III/II) couple...
Efficient global structure search and optimization of hybrid organic–inorganic interfaces is achieved by coupling a short-range machine learning potential with an accurate long-range dispersion description.
Abstract Diamond-based materials have unique properties that are exploited in many electrochemical, optical, thermal, and quantum applications. When grown via chemical vapor deposition (CVD), the growth rate of (110) face is typically much faster than other two dominant crystallographic orientations, (111) (100). As such, achieving sufficiently large-area high-quality (110)-oriented crystals challenging requires post-growth processing surface. Whilst CVD confers hydrogen terminations on...
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree functionality exist across number electronic structure codes, which both limits the current users those codes complicates dissemination new variants MBD. Here, we develop document libMBD, library implementation that functionally complete, efficient, easy integrate any...
Electrochemical ozone production (EOP) from water is an attractive, green technology for disinfection. Boron doped diamond (BDD) electrodes, grown by chemical vapor deposition (CVD), have been widely adopted EOP due to their wide anodic window in and excellent electrochemical stability. High pressure high temperature (HPHT) synthesis, alternative growth technique used predominantly the high-volume synthesis of nitrogen microparticles, has seldom employed conductive BDD electrodes. In this...
Myotonic dystrophy type I (DM1) is the most common form of adult muscular and a severe condition with no treatment currently available. Recently, small-molecule ligands have been developed that some selectivity for covalently inhibit cyclin dependent kinase 12 (CDK12). CDK12 involved in transcription elongated RNA sections results DM1 condition. The covalent bond achieved after nucleophilic addition to Michael acceptor warhead. Previous studies conformational preferences thio-Michael...
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such stability, make it an appealing support for nanostructures electrocatalytic applications. Recent experiments have shown that electrodeposition can lead to the creation of stable small nanoclusters even single gold adatoms on BDD surfaces. We investigate adsorption energy kinetic stability atoms adsorbed onto atomistic model surfaces by using density...
Myotonic dystrophy type I (DM1) is the most common form of adult muscular and a severe condition with no treatment currently available. Recently, small-molecule ligands have been developed as targeted covalent inhibitors that some selectivity for covalently inhibit cyclin-dependent kinase 12 (CDK12). CDK12 involved in transcription elongated RNA sections results DM1 condition. The bond achieved after nucleophilic addition to Michael acceptor warhead. Previous studies conformational...
Electrodeposition is a fundamental process in electrochemistry, and has applications numerous industries, such as corrosion protection, decorative finishing, energy storage, catalysis, electronics. While there long history of using electrodeposition, its application for controlled nanostructure growth limited. The establishment an atomic-scale understanding the electrodeposition dynamics crucial to enable fabrication metal nanoparticles other nanostructures. Significant advancements...
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such stability, make it an appealing support for nanostructures electrocatalytic applications. Recent experiments have shown that electrodeposition can lead to the creation of stable small nanoclusters even single metal adatoms on BDD surfaces. We investigate adsorption energy kinetic stability atoms adsorbed onto atomistic model surfaces using density functional...
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree functionality exist across number electronic structure codes, which both limits the current users those codes complicates dissemination new variants MBD. Here, we develop document libMBD, library implementation that functionally complete, efficient, easy integrate any...
This article is intended as a guide for new graduate students in the field of computational science. With increasing influx from diverse backgrounds joining ever-popular field, this short aims to help navigate through various techniques that they are likely encounter during their studies. These span Bash scripting and scientific programming machine learning, among other areas. paper divided into ten sections, each introducing different method. To enhance readability, we have adopted casual...
The computational prediction of the structure and stability hybrid organic-inorganic interfaces provides important insights into measurable properties electronic thin film devices, coatings, catalyst surfaces plays an role in their rational design. However, rich diversity molecular configurations long-range interactions such systems make it difficult to use machine learning (ML) potentials facilitate exploration that otherwise require computationally expensive calculations. We present ML...
Electrochemical ozone production (EOP) from water is an attractive, green technology for disinfection. Boron doped diamond (BDD) electrodes, grown by chemical vapor deposition (CVD), have been widely adopted EOP due to their wide anodic window in and excellent electrochemical stability. High pressure high temperature (HPHT) synthesis, alternative growth technique used predominantly the high-volume synthesis of nitrogen microparticles, has seldom employed conductive BDD electrodes. In this...
Electrochemical ozone production (EOP) from water is an attractive, green technology for disinfection. Boron doped diamond (BDD) electrodes, grown by chemical vapor deposition (CVD), have been widely adopted EOP due to their wide anodic window in and excellent electrochemical stability. High pressure high temperature (HPHT) synthesis, alternative growth technique used predominantly the high-volume synthesis of nitrogen microparticles, has seldom employed conductive BDD electrodes. In this...