Recent Advances in Organic and Semiorganic Nonlinear Optical Materials

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 that 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 computers to advance science, largely modeling and simulating the physical world.

In the context of the present contribution, well-established computational methods with broad application and impact in the study of molecular materials, nanomaterials, and hybrid organic-inorganic materials 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 provide an effective and valuable tool for the study of a series of issues such as novel photonic materials acting as switches, molecular conductors, molecular wires, optical materials, nonlinear optical materials, design of organic materials and molecular electronics.

Possible Areas of Investigation: The proposed project aims to explore and to focus on new areas within the field of material science. These involve:

1. computational science for the development of a systematic and integrated approach for the design of novel nanophotonic materials, and structure-property relationships;
2. elucidation of mechanisms at the nano level for efficient development of low-cost and environmentally friendly materials for photonic applications;
3. structure-property relationship;
4. Machine learning and design of photonic matter;
5. connection of theory and experiment for the design of efficient NLO materials.

Dr. Avramopoulos Aggelos
Guest Editor

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• molecular materials
• Ab-initio methods
• NLO molecular materials
• advanced techniques fort he study of structure-property relatioship
• DFT
• computational material science