PREFACE ABOUT THE EDITOR CONTRIBUTORS 1 ATOMISTIC SIMULATION OF HIERARCHICAL NANOSTRUCTURED MATERIALS FOR OPTICAL CHEMICAL SENSING 1 Introduction 2 Hierarchical Nanomaterials: Construction and Organization Principles; Materials Construction by the Bottom-Up Principle 2.1 Hierarchical Nanomaterials for Nanophotonics and Their Sensing Potentialities 2.2 Space-Time Scale Hierarchy and the Structure of Nanomaterials for Nanophotonics 2.3 Structure of Nanomaterials for Optical Chemical Sensors: From a Molecule to a Supramolecular Center, Nanoparticle,and Nanomaterial 3 Hierarchy ofAtomistic Simulation Methods Corresponding to Scale Hierarchy 4 Atomistic Multiscale Simulation of Hierarchical Nanomaterials for Optical Chemical Sensors: Step by Step 4.1 Supramolecular Level: Calculations of Molecular Interactions between Gas-Phase Analyte Molecules and Simple Substrate Models 4.2 Supramolecular Level: DFT Calculations of the 9-Diphenylaminoacridine (9-DPAA) Fluorescent Indicator and Its Interactions with Analyte Molecules 4.3 Multiscale Level: MD/DFT Slab Modeling of the Adsorption of Simple Organic and Inorganic Molecules on an Amorphous Silica Surface 4.4 Multiscale Level: MD/DFT Cluster Modeling of a 9-DPAA/ Silica RC and Its Interaction with Small Analyte Molecules 4.5 Multiscale Level: MD/DFT Cluster Modeling of the Effect of Analyte Molecules on the Absorption and Fluorescence Spectra of a 9-DPAA/Silica RC 4.6 Multiscale Level: Modeling the Structure and Spectra of an RC Based on the Nile Red Dye Adsorbed on the Surface of Polystyrene 5 Prospects and Outlook Acknowledgments References 2 SELF-ASSEMBLING AND MODELING OF SENSING LAYERS: PHOTONIC CRYSTALS 1 Introduction 2 Photonic Crystals 3 Methods of Modeling Spontaneous Emission Modification 3.1 Correspondence Principle 3.2 Dipole Near a Surface 3.3 Modeling the Modification of Spontaneous Emission Based on the Finite-Difference Time-Domain Method 4 Conclusion References 3 OPTICAL SENSING BY METAL OXIDE NANOSTRUCTURES: PHENOMENOLOGY AND BASIC PROPERTIES 1 Introduction 2 Optochemical Sensing by Oxide Materials: Methods Not Based on Photoluminescence 2.1 Approaches to Optical Sensing 2.2 Oxide-Based Optochemical Sensing Using Absorbance Responses 4 SIMULATION AND MODELING OF HYDROGEN LEAK SENSORS BASED ON OPTICAL FIBER GRATINGS 5 SIMULATION AND MODELING OF SURFACE PLASMON RESONANCE-BASED FIBER OPTICAL SENSORS INDEX