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Computer Vision and 3D printing have rapidly evolved in the last 10 years but interactions among them have been very limited so far, despite the fact that they share several mathematical techniques. We try to fill the gap presenting an…
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculations on individual structures as well as on simple relations…
The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since the advent of computers and the development of…
Electrochemistry exploits local current heterogeneities at various scales ranging from the micrometer to the nanometer. The last decade has witnessed unprecedented progress in the development of a wide range of electroanalytical techniques…
Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described…
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Rule-based modeling is a powerful way to model kinetic interactions in biochemical systems. Rules enable a precise encoding of biochemical interactions at the resolution of sites within molecules, but obtaining an integrated global view…
In the last years, Distributed Visualization over Personal Computer (PC) clusters has become important for research and industrial communities. They have made large-scale visualizations practical and more accessible. In this work we survey…
A major limitation and a continuing source of confusion in the interpretation of molecular line observations has been the large degree of chemical complexity that is observed in star-forming molecular cores. The past decade has seen…
The scanning transmission electron microscope, a workhorse instrument in materials characterization, is being transformed into an atomic-scale material manipulation platform. With an eye on the trajectory of recent developments and the…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
In computer vision, visual arts are often studied from a purely aesthetics perspective, mostly by analysing the visual appearance of an artistic reproduction to infer its style, its author, or its representative features. In this work,…
Visualization plays a relevant role for discovering patterns in big sets of data. In fact, the most common way to help a human with a pattern interpretation is through a graphic. In 2D/3D virtual environments for procedural training the…
Light Polarization has many technological applications and its discovery was crucial to reveal the transverse nature of the electromagnetic waves. However, despite its fundamental and practical importance, in high school this property of…
This project brings music to sight. Music can be a visual masterpiece. Some people naturally experience a visualization of audio - a condition called synesthesia. The type of synesthesia explored is when sounds create colors in the 'mind's…
We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…
One need only compare the number of three-dimensional molecular illustrations in the first (1990) and third (2004) editions of Voet & Voet's "Biochemistry" in order to appreciate this field's profound communicative value in modern…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…