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The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
This preprint presents a web app (essentially a web page-based program) with which two or more users (peers) can view and handle 3D molecular structures in a concurrent, interactive way through their web browsers. This means they can share…
Quantum computing (QC) has experienced rapid growth in recent years with the advent of robust programming environments, readily accessible software simulators and cloud-based QC hardware platforms, and growing interest in learning how to…
In our days, the necessity of laboratory apparatus accustoming by building up specific software objects for studying the virtual evolution of physical phenomena is a major request. In this respect, the aim of the present paper is to present…
Visualizations in interactive computer simulations are a powerful tool to help students develop productive mental models, particularly in the case of quantum phenomena that have no classical analogue. The QuVis Quantum Mechanics…
The chemical sciences are producing an unprecedented amount of large, high-dimensional data sets containing chemical structures and associated properties. However, there are currently no algorithms to visualize such data while preserving…
The ubiquitous presence of computer simulations in all kinds of research areas evidence their role as the new driving force for the advancement of science and engineering research. Nothing seems to escape the image of success that computer…
Researchers got success in mining the Web usage data effectively and efficiently. But representation of the mined patterns is often not in a form suitable for direct human consumption. Hence mechanisms and tools that can represent mined…
An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable…
Scientists often explore and analyze large-scale scientific simulation data by leveraging two- and three-dimensional visualizations. The data and tasks can be complex and therefore best supported using myriad display technologies, from…
Molecular structures are always depicted as 2D printed form in scientific documents like journal papers and patents. However, these 2D depictions are not machine-readable. Due to a backlog of decades and an increasing amount of these…
Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…
We describe a visual programming language for defining behaviors manifested by reified actors in a 2D virtual world that can be compiled into programs comprised of sequences of combinators that are themselves reified as actors. This makes…
We are living in the big data age: An ever increasing amount of data is being produced through data acquisition and computer simulations. While large scale analysis and simulations have received significant attention for cloud and…
We describe our ongoing work and view on simulation, validation and visualization of cyber-physical systems in industrial automation during development, operation and maintenance. System models may represent an existing physical part - for…
The development of artificial intelligence (AI) techniques has brought revolutionary changes across various realms. In particular, the use of AI-assisted methods to accelerate chemical research has become a popular and rapidly growing…
The complexity of the data generated by (magneto)-hydrodynamic (HD/MHD) simulations requires advanced tools for their analysis and visualization. The dramatic improvements in virtual reality (VR) technologies have inspired us to seek the…
Augmented reality (AR) has revolutionized the video game industry by providing interactive, three-dimensional visualization. Interestingly, AR technology has only been sparsely used in scientific visualization. This is, at least in part,…
In order to describe natural phenomena, science develops sophisticated models that use mathematical and formal languages which seem, and often are, very far from common experience. When a phenomenon is not accessible to our senses, its…
Quantum simulation can beat current classical computers with minimally a few tens of qubits and will likely become the first practical use of a quantum computer. One promising application of quantum simulation is to attack challenging…