Results 81 to 90 of about 833 (219)
Advanced Materials, EarlyView.We introduce a computational workflow that combines quantum chemical calculations and machine learning techniques to predict the catalytic performance of a wide range of catalysts in the nitrogen reduction reaction (NRR). The analysis of the trained models provides insights into the complex structure–activity relationship in experimental catalytic ...
Leonardo Di Ciano +5 more
wiley +1 more source
Soft Hardware, Flowing Software: Reconfigurable Microfluidics for Adaptable Chemical Computation
Advanced Materials, EarlyView.A reconfigurable microfluidic platform based on soft, photo‐printable, and chemically erasable hydrogel structures printed and erased in situ is used to control flow routing, mixing, chemical patterning, and even chemical computing. Using hardware to control chemical computations decouples logic function from molecular composition, demonstrated via ...
Piet J. M. Swinkels +4 more
wiley +1 more source
Many body effects in one-dimensional attractive Bose gases [PDF]
, 2013 In this thesis we investigate the properties of ultra-cold quantum gases in reduced dimension and the effects of harmonic confinement on soliton-like properties.
HOLDAWAY, DAVID,IAN,HENRY
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Advanced Materials, EarlyView.This study presents a compact dynamic‐field‐driven nucleation and growth (DFNG) model that captures ferroelectric switching behavior under arbitrary voltage waveforms. It enables extraction of time‐dependent domain wall velocity and growth dimensionality, which can then be extended to device‐level modeling.
Yi Liang +10 more
wiley +1 more source
Adaptive finite elements for viscoelastic deformation problems
, 2008 This thesis was submitted for the degree of Doctor of Philosophy and awarded by Brunel University.This thesis is concerned with the theoretical and computational aspects of generating solutions to problems involving materials with fading memory, known as
Hill, Harry
core
Advanced Materials Interfaces, EarlyView.Schematic illustration of a sustainable nanofabrication process: chitosan derived from natural sources is used as a biodegradable thin film resist, patterned via Constant Pulse‐Assisted Force Lithography (CP‐AFL) to create tunable nanogrooves. These grooves template gold nanowire formation, enabling high‐resolution nanopatterning under ambient ...
Paolo Pellegrino +7 more
wiley +1 more source
Extragradient-Type Methods for Large-Scale Variational Inequalities
The thesis focuses on developing efficient extragradient-type methods for solving a class of nonlinear inclusions, establishing connections with variational inequalities and the large-scale optimization stemming from modern machine learning applications.
Luo, Yang
core +1 more source
An eigenvalue problem for nonlocal equations
, 2016 In this paper we study the existence of a positive weak solution for some classes of nonlocal equations under the Dirichlet boundary condition and involving the regional fractional Laplacian operator.
Giovanni Molica Bisci +3 more
core +1 more source
A Survey of Interlayer Interaction Models for Graphene and Other 2D Materials
Advanced Materials Interfaces, EarlyView.Van der Waals interactions arising from electronic polarization at atomically close interfaces generate corrugated interlayer energy landscapes that govern normal and tangential tractions. This review presents an overview of quantum, atomistic, analytical, and continuum modeling approaches, highlighting their roles across length scales in capturing ...
Gourav Yadav +2 more
wiley +1 more source
High-order methods on mixed-element unstructured meshes for aeronautical applications [PDF]
, 2012 Higher resolution and reliability are the desiderata for Computational Fluid Dynamics and main drivers for the development, implementation and validation of highorder accurate methods.
Antoniadis, Antonis F.
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