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This thesis is concerned with the development, analysis and implementation of efficient reduced order models (ROMs) for the simulation and optimization of parametrized partial differential equations (PDEs). Indeed, since the high-fidelity approximation of ...
The goal of this paper is to show how chemical process synthesis and analysis studies can be coupled with experimental heterogeneous catalysis studies to identify promising research directions for the development of strategies for the production of renewab ...
In this work, we studied the catalytic mechanism of human pancreatic α-amylase (HPA). Our goal was to determine the catalytic mechanism of HPA with atomic detail using computational methods. We demonstrated that the HPA catalytic mechanism consists of two ...
Water is ubiquitous in the biosphere, and the difficulty of rigorously treating the effects of aqueous solvation currently limits the widespread use of computational methods in many areas of environmental chemistry. We propose an approach to benchmark calc ...
Computational education offers an important add-on to conventional teaching. To provide optimal learning conditions, accurate representation of students' current skills and adaptation to newly acquired knowledge are essential. To obtain sufficient represen ...
Predictive models of epidemic cholera need to resolve at suitable aggregation levels spatial data pertaining to local communities, epidemiological records, hydrologic drivers, waterways, patterns of human mobility and proxies of exposure rates. We address ...
A 3D ALE Finite Element Method is developed to study two-phase flow phenomena using a new discretization method to compute the surface tension forces. The computational method is based on the Arbitrary Lagrangian-Eulerian formulation (ALE) and the Finite E ...
Ginkgolic acids and urushiols are natural alkylphenols known for their mutagenic, carcinogenic and genotoxic potential. However, the mechanism of toxicity of these compounds has not been thoroughly elucidated so far. Considering that the SIRT inhibitory po ...
Smart Wireless Body Sensor Nodes (WBSNs) are a novel class of unobtrusive, battery-powered devices allowing the continuous monitoring and real-time interpretation of a subject's bio-signals, such as the electrocardiogram (ECG). These low-power platforms, w ...
Key schedules in lightweight block ciphers are often highly simplified, which causes weakness that can be exploited in many attacks. Today it remains an open problem on how to use limited operations to guarantee enough diffusion of key bits in lightweight ...
