Electronic-structure methods for materials design

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The world of nanoscales in fluidics is the frontier where the continuum of fluid mechanics meets the atomic, and even quantum, nature of matter. While water dynamics remains largely classical under extreme confinement, several experiments have recently rep ...

When two objects are rubbed together, they create friction, heat, and their surfaces might be worn away. However, the fundamental mechanisms behind these processes remain poorly understood. While empirical engineering models exist, they are tailored to spe ...

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

There is described a mouthguard comprising an externally exposed impact protective region defined by a first material property and configured to cover a front tooth, an internally exposed occlusional cushioning region defined by a second material property ...

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

Surface-based inflatables are composed of two thin layers of nearly inextensible sheet material joined together along carefully selected fusing curves. During inflation, pressure forces separate the two sheets to maximize the enclosed volume. The fusing c ...

Several boreholes were drilled for site comparison of a deep geological repository (DGR) in Northern Switzerland. The main target of the exploration program was the >100m thick Opalinus Clay, the designated host rock encountered at approximately 450 to 100 ...

This book has been designed for instructors in higher education or adult training who wish to develop a new course or revise an existing one. It adopts a practical, visual, and modular approach based on the principle of constructive alignment. At its heart ...

Two design studios were successively taught in two schools of architecture: one at the Harvard Graduate School of Design (GSD) and the other at the Swiss Federal Institute of Technology in Lausanne (EPFL) in Lausanne, Switzerland, based on "A Global Morato ...

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State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Most codes of practice adopt a semi probabilistic design approach for the dimensioning and assessment of structures. Accordingly, structural safety is ensured by performing limit state verifications using design values determined with adequately calibrated ...

Superconducting electronics provide us with cryogenic digital circuits that can rival established technologies in performance and energy consumption. Today, the lack of tools for the design of large-scale integrated superconducting circuits is a major obst ...

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Background In contact sports, an impact on the jaw can generate destructive stress on the tooth-bone system. Mouthguards can be beneficial in reducing the injury risk by changing the dynamics of the trauma. The material properties of mouthguards and their ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having spherical, or isotro ...

In the past decades, a significant increase of the transistor density on a chip has led to exponential growth in computational power driven by Moore's law. To overcome the bottleneck of traditional von-Neumann architecture in computational efficiency, effo ...

Electronic-structure methods for materials design

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Momentum tunnelling between nanoscale liquid flows

Wear across scales

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Customized modular multi-material mouthguard and method of making the same

Modeling friction and wear using an adaptive discrete-continuum coupling

Computational Homogenization for Inverse Design of Surface-based Inflatables

Insights from an extensive triaxial testing campaign on a shale for comparative site characterization of a deep geological repository

Course Design - A Visual and Modular Approach

Teaching Not To

Morphological and Material Programability of a Hall-Effect Based Soft Tactile Sensors

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Influence of model uncertainty and long term deformations in action effects calculation in reinforced concrete structures

Technology-Aware Logic Synthesis for Superconducting Electronics

The Current State of the OBI DICT Project: A Bilingual e-Dictionary of Oracle-Bone Inscriptions with AI Image Recognition

Models implemented in the methodological approach to design the initial STEP first wall contour

Design of Customized Mouthguards with Superior Protection Using Digital-Based Technologies and Impact Tests

Efficient and insightful descriptors for representing molecular and material space

Surface segregation in high-entropy alloys from alchemical machine learning

Expanding density-correlation machine learning representations for anisotropic coarse-grained particles

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration