Dear Colleagues,

Computational science (or scientific computation) is a rapidly growing multidisciplinary field that uses advanced computing capabilities, algorithms, and techniques to unravel and solve complex problems. It is now commonly considered a third node of science, complementing experiment and theory. It is also an area of science which spans many disciplines (chemistry, physics, biology, mathematics), but which at its core involves the development of models and simulations to understand natural systems. It uses computer to advance science, largely modeling and simulating the physical world.

Possible areas of application which are rapidly attracting considerable interest, due to its potential practical use, are photonics and medicine. Through the use of methods based on principles of chemistry and/or physics, incorporated into efficient computer programs and exploiting the rapidly growing computational power, a series of phenomena which are associated (I) with properties of matter and (II) the evolution of important biological processes, which are of vital importance for the human life, are unraveled.

In the context of the present contribution, well-established computational methods with broad application and impact in the study of molecular materials, nanomaterials and biomolecular systems, such as ab initio, molecular dynamics/mechanics, and QM/MM, will be briefly presented. Through a series of representative case studies, it will be clearly shown that the combination and use of these computational techniques provides an effective and valuable tool for the study of a series of issues (e.g., novel photonic materials acting as switches, molecular conductors, molecular wires, optical materials, nonlinear optical materials, drug design in combating diseases, study of the toxicity of chemical molecules and compounds, unraveling of protein structures) which are of medical importance.

Possible Areas of Investigation: The proposed project aims to explore and to focus on new areas within the field of material science. These involve: i) computational science for the development of a systematic and integrated approach for the design of novel nanophotonic materials, and structure–property relationships; ii) elucidation of mechanisms at nanolevel for an efficient development of low-cost and environmentally friendly materials for photonic applications; iii) computational medicinal chemistry; iv) molecular descriptors of molecules of pharmacological interest and analysis of pharmacological activities; and v) toxicity of nanomaterials.

Dr. Avramopoulos Aggelos
Guest Editor

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• Properties of matter
• Molecular materials
• Molecular and optical properties
• Physics and chemistry of materials
• Nanomaterials
• Biomaterials with applications in drug design
• Advanced computational techniques
• Molecular drug design