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We present chemlambda (or the chemical concrete machine), an artificial chemistry with the following properties: (a) is Turing complete, (b) has a model of decentralized, distributed computing associated to it, (c) works at the level of…
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional…
In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
Data-art exhibitions offer a unique and real-world setting to foster creative visualisation skills among students. They serve as real-world platform for students to display their work, bridging the gap between classroom learning and…
I have developed a code which allows images to be produced of a variety of interacting binaries for any system parameters. The resulting images are not only helpful in visualising the geometry of a given system but are also helpful in talks…
Materials science has a significant impact on society and its quality of life, e.g., through the development of safer, more durable, more economical, environmentally friendly, and sustainable materials. Visual computing in materials science…
Experimental approaches have been applied to address questions in understanding three-dimensional chromatin organisation and function. As datasets increase in size and complexity, it becomes a challenge to reach a mechanistic interpretation…
Complex oxide interfaces have been one of the central focuses in condensed matter physics and material science. Over the past decade, aberration corrected scanning transmission electron microscopy and spectroscopy has proven to be…
Software visualization seeks to represent software artifacts graphical-ly in two or three dimensions, with the goal of enhancing comprehension, anal-ysis, maintenance, and evolution of the source code. In this context, visualiza-tions…
Research in cell biology is steadily contributing new knowledge about many different aspects of physiological processes like polymerization, both with respect to the involved molecular structures as well as their related function.…
Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry.…
Despite the popularity of the Graphics Processing Unit (GPU) for general purpose computing, one should not forget about the practicality of the GPU for fast scientific visualisation. As astronomers have increasing access to three…
Organic chemistry is undergoing a major paradigm shift, moving from a labor-intensive approach to a new era dominated by automation and artificial intelligence (AI). This transformative shift is being driven by technological advances, the…
Medical visualization is the use of computers to create 3D images from medical imaging data sets, almost all surgery and cancer treatment in the developed world relies on it.Volume visualization techniques includes iso-surface…
This paper presents a new technique for the virtual reality (VR) visu-alization of complex volume images obtained from computer tomography (CT) and Magnetic Resonance Imaging (MRI) by combining three-dimensional (3D) mesh processing and…
We propose a connection between the visualisation of cosmic matter and structure formation in the Cartesian tradition and that used by contemporary astrophysics. More precisely, we identify cosmological simulations of large scale structure…
Like hardware, evolution of software has had a major impact on the field of particle simulations. This paper illustrates how simulation software has evolved, and where it can go. In addition, with the various ongoing Virtual Observatory…
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…
The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related…