Dye-Sensitized Solar Cells: Mathematical Modelling and Materials Design and Optimization presents the latest information as edited from leaders in the field. It covers advances in DSSC design, fabrication and mathematical modelling and optimization, providing a comprehensive coverage of various DSSC advances that includes different system scales, from electronic to macroscopic level, and a consolidation of the results with fundamentals. The book is extremely useful as a monograph for graduate students and researchers, but is also a comprehensive, general reference on state-of-the-art techniques in modelling, optimization and design of DSSCs.

The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.

Dye-Sensitized Solar Cells: Mathematical Modelling and Materials Design and Optimization presents the latest information as edited from leaders in the field. It covers advances in DSSC design, fabrication and mathematical modelling and optimization, providing a comprehensive coverage of various DSSC advances that includes different system scales, from electronic to macroscopic level, and a consolidation of the results with fundamentals. The book is extremely useful as a monograph for graduate students and researchers, but is also a comprehensive, general reference on state-of-the-art techniques in modelling, optimization and design of DSSCs. - Includes chapter contributions from worldwide leaders in the field - Offers first-principles of modelling solar cells with different system scales, from the electronic to macroscopic level - References, in a single resource, state-of-the-art techniques in modelling, optimization and design of DSSC

This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field

Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. - Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts - Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies - Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes

This book includes fourteen chapters on photocatalysis. It provides a thorough overview of the latest research on photocatalysts and examines recent trends in the field. Chapters address such topics as metal-organic frameworks, semiconductors, self–cleaning coatings and surfaces, the use of “green” agents to fabricate materials, fabrication of advanced nanocomposites for the production of hydrogen, bifunctional catalysts for metal-air batteries, and much more.

Eleven carefully selected, peer-reviewed contributions from the Virtual Conference on Computational Science (VCCS-2016) are featured in this edited book of proceedings. VCCS-2016, an annual meeting, was held online from 1st to 31st August 2016. The theme of the conference was "Computational Thinking for the Advancement of Society" and it matched the paradigm shift in the way we think. VCCS-2016 was attended by 100 participants from 20 countries. The chapters reflect a wide range of fundamental and applied research applying computational methods.