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Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.

Quantum chemistry. --- Density functionals.

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Chemistry --- General and Others --- Polymers and Plastics --- Adsorption --- adsorption --- desorption --- surface chemistry --- materials science --- fluid dynamics --- Sorption --- Separation (Technology) --- Surface chemistry --- Physicochemistry --- Quantum chemistry

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The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.

Quantum Chemistry --- Hybrid Quantum Mechanical/Molecular Mechanical --- Density Functional Theory --- Ab initio/First Principles --- QM/MM --- Empirical Potentials --- Molecular Mechanics --- Force Field

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This open access book introduces the science of the new materials, soft crystals, by showing various interesting examples. Different from conventional hard and stable crystals, the soft crystals respond to gentle stimuli such as vapor exposure and rubbing but maintain their structural order. In this book, their exhibition of remarkable visual changes in their shape, color, and luminescence is described. Through the chapters, historical background, recent remarkable developments, and future prospects are described concisely. This book helps readers to understand a new concept of materials that have the characteristics of stimulus-sensitive soft matter and finely controlled crystals and to design novel materials with the characteristics. The English translation of this book from its Japanese language original manuscript was done with the help of artificial intelligence (machine translation by the service DeepL.com). The text has subsequently been revised further by a professional copy editor in order to refine the work stylistically.

Solid state chemistry. --- Soft condensed matter. --- Condensed matter. --- Crystallography. --- Materials science—Data processing. --- Electronic structure. --- Quantum chemistry—Computer programs. --- Solid-State Chemistry. --- Soft Materials. --- Phase Transitions and Multiphase Systems. --- Crystallography and Scattering Methods. --- Electronic Structure Calculations. --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids --- Leptology --- Physical sciences --- Mineralogy --- Condensed materials --- Condensed media --- Condensed phase --- Materials, Condensed --- Media, Condensed --- Phase, Condensed --- Liquids --- Matter --- Solids --- Matter, Soft (Condensed matter) --- Matter, Soft condensed --- Soft matter (Condensed matter) --- Condensed matter --- Complex fluids --- Chemistry, Solid state --- Chemistry, Physical and theoretical --- Crystals.

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This book represents a collection of contributions in the field of the synthesis and characterization of chemical compounds, natural products, chemical reactivity, and computational chemistry. Among its contents, the reader will find high-quality, peer-reviewed research and review articles that were published in the open access journal Compounds by members of the Editorial Board and the authors invited by the Editorial Office and Editor-in-Chief.

Technology: general issues --- Chemical engineering --- atropisomerism --- 4,4′-bipyridine --- pyridine N-oxidation --- halogenation --- halogen bond --- cyanation --- Finkelstein reaction --- Suzuki coupling --- Orchis --- scent --- gas chromatography --- mass spectrometry --- solid-phase microextraction --- quantum chemistry --- computational chemistry --- molecular dynamics --- modeling --- open-source software --- proprietary software --- Himantoglossum --- solid phase microextraction --- iodination --- alkanes --- alkenes --- alkynes --- alkyl carbonyls --- elemental iodine --- iodides --- Zutano variety --- avocado oil --- Soxhlet extraction --- ultrasound-assisted extraction --- volatiles --- ripening --- over-ripe --- HS-SPME–GC–MS --- Basilicata --- Barlia robertiana --- Himantoglossum robertianum --- mantel test --- Orchidaceae --- pollination syndrome --- Italy --- volatile compounds --- solvolysis --- aryldiazonium ions --- perchlorate anions --- silicon carbide (SiC) --- 3C-SiC powder --- 4H-SiC crystal --- impurities --- photoluminescence --- pnictogen bonding --- nitrogen as pnictogen bond donor --- geometries --- crystal structure analysis --- ICSD and CSD database analyses --- MESP characterizations --- sum of the van der Waals radii concept --- Dactylorhiza --- volatile organic compounds --- thiosemicarbazone --- metal complexes --- DNA interactions --- biological activity --- thiazolidinedione --- microwave synthesis --- compound library --- rosiglitazone --- Knoevangel condensation --- biodiesel production --- crude glycerin --- carbon materials --- n/a --- 4,4'-bipyridine --- HS-SPME-GC-MS