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Time-domain solutions of Maxwell’s equations in homogeneous and isotropic media are paramount to studying transient or broadband phenomena. However, analytical solutions are generally unavailable for practical applications, while numerical solutions are co ...
Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
Situated in the intersection of audiovisual archives, computational methods, and immersive interactions, this work probes the increasingly important accessibility issues from a two-fold approach. Firstly, the work proposes an ontological data model to hand ...
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...
We propose an image-based elastography method to measure the heterogeneous stiffness inside a cell and its nucleus. It uses a widely accessible setup consisting of plate compression imaged with fluorescence microscopy. Our framework recovers a spatial map ...
The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...
A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...
While the idea of technology as a driving force of history and society has been extensively studied in the history of the Industrial Revolutions, little attention has been paid to the social perception of those technologies. This thesis focuses on the disc ...
Novel technologies, fabrication methods, controllers and computational methods are rapidly advancing the capabilities of soft robotics. This is creating the need for design techniques and methodologies that are suited for the multi-disciplinary nature of s ...
