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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.
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Molecules, small structures composed of atoms, are essential substances for lives. However, we didn't have the clear answer to the following questions until the 1920s: why molecules can exist in stable as rigid networks between atoms, and why molecules can change into different types of molecules. The most important event for solving the puzzles is the discovery of the quantum mechanics. Quantum mechanics is the theory for small particles such as electrons and nuclei, and was applied to hydrogen molecule by Heitler and London at 1927. The pioneering work led to the clear explanation of the chemical bonding between the hydrogen atoms. This is the beginning of the quantum chemistry. Since then, quantum chemistry has been an important theory for the understanding of molecular properties such as stability, reactivity, and applicability for devices. This book is devoted for the theoretical foundations and innovative applications in quantum chemistry.
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Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: ""Method Development and Validation,"" ""Spectra and Thermodynamics,"" ""Catalysis and Mechanism,"" ""Material and Molecular Design,"" and ""Multidisciplinary Integration."" I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.
Density functionals. --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis --- Physical Sciences --- Engineering and Technology --- Chemistry --- Quantum Chemistry --- Physical 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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Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) 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 and industrial interest.
Quantum chemistry --- Density functionals. --- Mathematics. --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Condensed Matter Physics --- Physical Sciences --- Engineering and Technology --- Material Science --- Nanotechnology and Nanomaterials
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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 Special Issue on carboranes is dedicated to Prof. Alan Welch on the occasion of his retirement and his outstanding contributions to the field of carborane chemistry. Polyhedral carboranes lie at the interface of organic and inorganic chemistry. One of their most attractive and important features is the variety and beauty of their chemical structures. They have found applications as diverse as catalysis, in Boron Neutron Capture Therapy, as liquid crystals and as semiconductors. This Special Issue illustrates the very comprehensive world of heteroborane chemistry, from liquid crystals to BNCT agents, di-halogen bonding to quantum chemical calculations of tetrel complexes of the carbonium ylide CB11H11, nickellacarboranes as potential acid–base sensors to revealing how the selective formations of metallacarborane diastereomers can arise and metallacarboranes as function as radical cation salts with dielectric or semiconductor properties.
carboranes --- DFT --- reaction pathways --- boron chemistry --- o-carborane --- sulfa-Michael addition reaction --- cysteine --- boron neutron capture therapy --- o-carborane decapitation --- labeled compound --- 1,1′-bis(o-carborane) --- deboronation --- metalation --- bis(nickelation) --- diastereoisomers --- stereospecific --- boron clusters --- liquid crystals --- fluorescence --- cholesterol --- nido-carborane --- nitrilium derivatives --- nickel(II) half-sandwich complexes --- synthesis --- structure --- Lewis acid --- carborane --- carbonium ylide --- tetrel bond --- quantum chemistry --- electron density --- ELF --- iodo derivatives --- dihalogen bond --- X-ray structure --- quantum chemical calculations --- iron bis(1,2-dicarbollide) --- chromium bis(1,2-dicarbollide) --- tetramethyltetrathiafulvalene --- tetramethyltetraselenafulvalene --- radical-cation salts --- crystal and molecular structure --- electric conductivity --- n/a --- 1,1'-bis(o-carborane)
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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
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Boron, a metalloid with rich chemistry, continues to offer a diverse platform in designing novel catalysts and materials for applications in a variety of areas. This book, while celebrating Professor Todd Marder’s contributions to boron chemistry, on the occasion of his 65th birthday in November 2020, highlights and brings into focus some of the important discoveries in this field, through state-of-the-art reviews and research articles
1,1,1-tri(boryl)alkanes --- 1,2,3-tri(boryl)alkanes --- 1,1,2-tri(boryl)alkanes --- 1,1,2-tri(boryl)alkenes --- synthetic approaches --- synthetic applications --- dicarbollide --- ruthenium --- metallodrug --- kinase inhibitor --- closo-o-carborane --- nido-o-carborane --- intramolecular charge transfer --- deboronation --- color change --- boron --- π-conjugated materials --- opto-electronics --- tetracoordinated --- m-carborane --- electrophilic substitution --- coupling reaction --- organic branches --- Hirshfield Study --- 1,4-bis(trimethylsilyl)-1,4-diaza-2,5-cyclohexadienes --- salt-free reduction --- rotational barrier --- B=N bond --- immobilization of antibodies --- IL-10 --- magnetic nanoparticles --- pre-concentration of antigens --- saliva matrix --- TNF-α --- fluorosulfanyl group --- fluorinated ligands --- phosphines --- rhodium --- iridium --- conjugated hydrocarbon --- isoelectronic molecule --- electronic structure --- quantum chemistry --- singlet-triplet gap --- n/a
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This book describes the results of both theoretical and experimental research on many topical issues in intramolecular hydrogen bonding. Its great advantage is that the presented research results have been obtained using many different techniques. Therefore, it is an excellent review of these methods, while showing their applicability to the current scientific issues regarding intramolecular hydrogen bonds. The experimental techniques used include X-ray diffraction, infrared and Raman spectroscopy (IR), nuclear magnetic resonance spectroscopy (NMR), nuclear quadrupole resonance spectroscopy (NQR), incoherent inelastic neutron scattering (IINS), and differential scanning calorimetry (DSC). The solvatochromic and luminescent studies are also described. On the other hand, theoretical research is based on ab initio calculations and the Car–Parrinello Molecular Dynamics (CPMD). In the latter case, a description of nuclear quantum effects (NQE) is also possible. This book also demonstrates the use of theoretical methods such as Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Natural Bond Orbital (NBO), Non-Covalent Interactions (NCI) index, Molecular Tailoring Approach (MTA), and many others.
intramolecular interaction --- interaction energy --- hydrogen bond --- intramolecular hydrogen bonds --- deuterium isotope effects on chemical shifts --- isotope ratios --- hydrogen bond energies --- intramolecular hydrogen bonding --- high-accuracy extrapolation methods --- QTAIM --- non-covalent interactions --- local vibrational modes --- hydrogen bond (HB) --- intramolecular hydrogen bond (IHB) --- molecular tailoring approach (MTA) --- fragmentation methods --- bond energy estimation --- noncovalent interactions --- structures and binding energies --- charge-transfer interactions --- spin–spin coupling constants --- polymorphism --- isomerization --- phase transition --- nitro group --- matrix isolation --- IINS --- FT-IR --- Raman --- X-ray --- NQR --- DSC --- DFT --- Schiff base --- N-salicylidene aniline derivative --- photophysical properties --- solvatochromism --- Hirshfeld surface analysis --- amino-alcohols --- α-substitution --- beryllium bonds --- calculated infrared spectra --- interacting quantum atoms --- resonance-assisted hydrogen bond --- Schiff bases --- inelastic incoherent neutron scattering --- isotopic effect --- excited-state intramolecular proton transfer --- photochemistry --- photobiology --- quantum chemistry --- molecular dynamics --- ultrafast processes --- gas phase --- crystalline phase --- MP2 --- CCSD --- AIM --- SAPT --- nuclear quantum effects --- CPMD --- n/a --- spin-spin coupling constants
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