Computational Chemistry Applied on Metallic Materials

Dear Colleagues,

The Computational Chemistry area is exciting and has grown up largely since the Hartree-Fock and Density Functional Theory popularization. The computers and softwares are the main tools for Quantum and Dynamical simulations. Since century XX, the Computational Chemistry have been developed in many molecular scales contributing to more knowledge in complex molecular systems, such as, molecular geometries, electronic and vibrational investigations, chemical reaction, drugs interactions, proteins, and others. The wide field applications become the chemical simulation, a knowledge essential for scientists, biologists, and engineers. The chemistry of solid state, more specifically the Chemistry of Materials area, had incorporated the contribution of Quantum simulations on crystallines and defected materials to explore the changes of all properties. The first Quantum simulations were developed in structural and energetic descriptions on metallic and oxide systems, the molecular interpretations on conductive-optical properties was a great advance creating the classification of materials from band-gap range for metallic, semiconductor, and insulator materials. This special issue proposes to show recent researches on metallic materials simulated by Computational Chemistry methodologies, since Quantum to Dynamical scales to promote the scientific knowledge in structural, optical, conduction, surface, morphology, magnetic, catalysis, environmental, corrosion, alloys, energy, and other applications.

Prof. Dr. Sérgio Ricardo De Lázaro
Guest Editor

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• DFT
• Hartree-Fock
• alloy
• metal
• catalysis
• environmental
• quantum
• large scale
• pressure
• energy