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The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
Chemical modelling serves two purposes in dynamical models: accounting for the effect of microphysics on the dynamics and providing observable signatures. Ideally, the former must be done as part of the hydrodynamic simulation but this…
Mathematics can help analyze the arts and inspire new artwork. Mathematics can also help make transformations from one artistic medium to another, considering exceptions and choices, as well as artists' individual and unique contributions.…
Computational chemistry is a scientific field within which the computer is a pivotal element. This scientific community emerged in the 1980s and was involved with two major industries: the computer manufacturers and the pharmaceutical…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
Rapidly growing virtual reality (VR) technologies and techniques have gained importance over the past few years, and academics and practitioners have been searching for efficient visualizations in VR. To date, emphasis has been on the…
As the complexity and volume of datasets have increased along with the capabilities of modular, open-source, easy-to-implement, visualization tools, scientists' need for, and appreciation of, data visualization has risen too. Until…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
The article deals with the problem of intellectual development of students in learning of physics by means of computer simulation. The main objectives of teaching computer simulation in learning of physics is the general outlook…
Advanced observational facilities allow to trace back the chemical evolution of the Universe, on the one hand, from local objects of different ages and, secondly, by direct observations of redshifted objects. The chemical enrichment serves…
This paper makes the case that a powerful new discipline, which we term perception engineering, is steadily emerging. It follows from a progression of ideas that involve creating illusions, from historical paintings and film, to video games…
With the prospect of automating a number of chemical tasks with high fidelity, chemical language processing models are emerging at a rapid speed. Here, we present a cloud-based real-time platform that allows users to virtually screen…
Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state…
Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions.…
The exploding growth of digital data in the information era and its immeasurable potential value has called for different types of data-driven techniques to exploit its value for further applications. Information visualization and data…
Support vector machines and kernel methods have recently gained considerable attention in chemoinformatics. They offer generally good performance for problems of supervised classification or regression, and provide a flexible and…
Incorporating accurate physics-based simulation into interactive design tools is challenging. However, adding the physics accurately becomes crucial to several emerging technologies. For example, in virtual/augmented reality (VR/AR) videos,…
Optical chemical structure recognition (OCSR) systems aim to extract the molecular structure information, usually in the form of molecular graph or SMILES, from images of chemical molecules. While many tools have been developed for this…
Understanding the behaviour of biological systems requires a complex setting of in vitro and in vivo experiments, which attracts high costs in terms of time and resources. The use of mathematical models allows researchers to perform…