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MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive o ...
Computational methods are crucial for the analysis of diffusion magnetic resonance imaging (MRI) of the brain. Computational diffusion MRI can provide rich information at many size scales, including local microstructure measures such as diffusion anisotrop ...
Modern biology rapidly generates a wealth of data,which can only be analysed computationally.Despite the variety of available data types,most of them aim to provide an answer to one question: how does genotypic diversity translates into phenotypes? This qu ...
Treating high dimensionality is one of the main challenges in the development of computational methods for solving problems arising in finance, where tasks such as pricing, calibration, and risk assessment need to be performed accurately and in real-time. ...
The increasing availability of sensors imaging cloud and precipitation particles, like the Multi-Angle Snowflake Camera (MASC), has resulted in datasets comprising millions of images of falling snowflakes. Automated classification is required for effective ...
Azobenzene and its derivatives are one of the most widespread molecular scaffolds used in a range of modern applications, as well as in fundamental research. After photoexcitation, azo-based photoswitches revert back to the most stable isomer on a timescal ...
Light microscopy is a tool of paramount importance for biologists and has been constantly improved for the past four centuries. Despite many recent developments, microscopy techniques still require improvement, especially to reach better temporal and spect ...
Historical newspapers are of interest to many humanities scholars as sources of information and language closely tied to a particular time, social context and place. Digitised newspapers are also of interest to many data-driven researchers who seek large b ...
Recent advances in material science and digital fabrication provide promising opportunities for product design, mechanical and biomedical engineering, robotics, architecture, art, and science. Engineered materials and personalized fabrication are revolutio ...
This paper proposes a methodology for computationally-efficient estimation of the local E-field maximums within the transformer winding insulation material for design optimization purposes, where besides the estimation accuracy, the computational cost repr ...