A5023257490- Scientific Computing and Data Management
- Machine Learning in Materials Science
- Smart Materials for Construction
- Radioactive element chemistry and processing
- Concrete and Cement Materials Research
- Graphite, nuclear technology, radiation studies
- Catalysis and Oxidation Reactions
- Bone health and osteoporosis research
- Advanced Data Storage Technologies
- Nuclear reactor physics and engineering
- Advanced Thermoelectric Materials and Devices
- Genetic Syndromes and Imprinting
- Bipolar Disorder and Treatment
- Electrolyte and hormonal disorders
- ZnO doping and properties
- Thermal properties of materials
- Medical Imaging Techniques and Applications
- Hygrothermal properties of building materials
- Data Quality and Management
- Crystal Structures and Properties
- Software Engineering Techniques and Practices
- Advanced Memory and Neural Computing
- Thermal Radiation and Cooling Technologies
- Semiconductor materials and interfaces
- Semiconductor materials and devices
Microsoft (United States)
2024
Pacific Northwest National Laboratory
2022-2024
Battelle
2023
Queen's University Belfast
2017-2021
École Polytechnique Fédérale de Lausanne
2020
Victoria University of Wellington
2001
Indiana University – Purdue University Indianapolis
1972-1996
Indiana University School of Medicine
1966-1972
University Medical Center
1972
University Hospital and Clinics
1972
Abstract The ever-growing availability of computing power and the sustained development advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by sheer amount calculations data manage. Next-generation exascale supercomputers will harden these challenges, such that automated scalable solutions become crucial. In years, we been developing AiiDA (aiida.net), a robust open-source high-throughput infrastructure...
It has been proposed previously that the metabolic defect in pseudohypoparathyroidism which accounts for parathyroid hormone unresponsiveness is an absence or abnormal form of adenyl cyclase system kidney and presumably bone. To determine whether there associated response mechanism to cyclic adenosine 3′,5′-monophosphate (cyclic AMP), effects extract (PTE), dibutyryl AMP were compared patients with either surgical hypoparathyroidism pseudohypoparathyroidism. PTE both increased serum urinary...
Abstract The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase number and robustness available simulation packages. This plurality codes methods is both a boon burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, paradigms, making it challenging choose, master, efficiently use them. We demonstrate how developing common interfaces workflows...
Abstract Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects are carefully engineered and incorporated into these during processing. However, optimizing characterizing is very challenging practice, making computational modelling an indispensable complementary tool. We have developed automated workflow code accelerate calculations (AiiDA-defects), which utilises the AiiDA framework, a robust open-source high-throughput...
The lattice dynamics of potassium dihydrogen phosphate (KDP) and its deuterated analog DKDP was studied via first-principles DFT calculations. A thorough assessment the quality a wide range functionals supplemented with approximate inclusion quantum nuclear effects indicated that nonlocal van der Waals functional vdW-DF [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004); J. Klime\ifmmode \check{s}\else \v{s}\fi{} B 83, 195131 (2011)] produces best agreement structural data for both...
This work investigates, using density functional theory (DFT), the localization of electrons and holes produced by irradiation in LiF crystals doped with Ti. We show that Ti can act either as an electron trap, when located at interstitial position lattice, or a trap for substituting Li atom. also observe excess is localized p-state while hole localizes d-state. The this state substitutes supported results reported literature where it was assumed substitute trap. defect energy levels obtained...
The discovery of new catalysts is essential for the design and more efficient chemical processes in order to transition a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst as uncertain environment where agent actively searches highly effective via iterative combination large language model (LLM)-derived hypotheses graph neural...
LiF doped with Mg and Ti is the most widely used thermoluminescent (TL) dosimeter for a large variety of applications. It has been argued that dopant important defect in TL process. Besides common F-centre defects LiF, optical absorption measurements have suggested presence Mg-related bands at 380 nm (3.26 eV), 310 (4.0 eV) when LiF:Mg exposed to ionizing radiation, whose origin not yet well understood. This work presents an investigation role induced by interstitials through electronic...
The results of slow-release sodium fluoride (SR-NaF) treatment in two nonrandomized trials involving 65 patients with postmenopausal osteoporosis from the primary site and 121 collaborative sites were compared those obtained 54 treated 56 taking placebo a randomized controlled trial. Spinal fracture data analyzed separately mild to moderate bone loss lumbar spine (baseline L2-L4 density [BD] > or = 65% young normal) severe (BD < 65%). Since demographic similar among fluoride-treated three at...
The transformative impact of modern computational paradigms and technologies, such as high-performance computing (HPC), quantum computing, cloud has opened up profound new opportunities for scientific simulations. Scalable chemistry is one beneficiary this technological progress. main focus paper on the performance various chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different packages libraries, NWChem, NWChemEx, Predictive Methods...
JUDD, DONALD R. M.D.; HEMBURGER, IUVIN M.D; JOHNSTON, CONRAD JR. M.D. Author Information
Abstract Cement is an inexpensive and relatively easily manageable material that used as a last barrier for nuclear waste disposal. Under these conditions, the cement in contact with low radiation doses, but there distinct possibility of being contaminated radioactive products. Of particular concern medium lived half-life product $$\mathrm {{}^{90}Sr}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msup> <mml:mrow /> <mml:mn>90</mml:mn> </mml:msup>...
This paper reviews the value of prototypes and proposes a tool called Panorama that links with other artefacts created during software development process. The we consider have been by either HCI specialists or engineers development. facilitates sharing aims to increase quality communication between throughout maintenance phases. We look at variety including static (bitmaps sketches, screen dumps, digital photographs) dynamic (derived from UIML specifications). investigate feasibility...
Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects are carefully engineered and incorporated into these during processing. However, optimizing characterizing is very challenging practice, making computational modelling an indispensable complementary tool. We have developed automated workflow code accelerate calculations (AiiDA-defects), which utilises the AiiDA framework, a robust open-source high-throughput...
Abstract Buildings are responsible for a considerable fraction of the energy wasted globally every year, and as result, excess carbon emissions. While heat is lost directly in colder months climates, resulting increased heating loads, hot climates cooling ventilation required. One avenue towards improving efficiency buildings to integrate thermoelectric devices materials within fabric building exploit temperature gradient between inside outside do useful work. Cement-based ubiquitous modern...
Buildings are responsible for a considerable fraction of the energy wasted globally every year, and as result, excess carbon emissions. While heat is lost directly in colder months climates, resulting increased heating loads, hot climates cooling ventilation required. One avenue towards improving efficiency buildings to integrate thermoelectric devices materials within fabric building exploit temperature gradient between inside outside do useful work. Cement-based ubiquitous modern present...