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    Chemical Reactivity: Volume 1: Theories and Principles
    (Elsevier, 2023) Kaya, Savaş; von Szentpály, László; Serdaroğlu, Goncagül; Guo, Lei
    The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes. Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM. Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. © 2023 Elsevier Inc. All rights reserved.
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    Chemical Reactivity: Volume 2: Approaches and Applications
    (Elsevier, 2023) Kaya, Savaş; von Szentpály, László; Serdaroğlu, Goncagül; Guo, Lei
    The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity. Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed. Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. © 2023 Elsevier Inc. All rights reserved.
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    Introduction to Chemical Reactivity
    (Elsevier, 2023) von Szentpály, László; Kaya, Savaş
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    Introduction to Chemical Reactivity
    (Elsevier, 2023) von Szentpály, László; Kaya, Savaş
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    Volume-based thermodynamics approach in the context of solid-state chemical reactivity analysis
    (Elsevier, 2023) Kaya, Savaş; von Szentpály, László
    Reactivity belongs to the objects of theoretical chemistry in the broadest sense, as it embodies both thermodynamic and kinetic factors. Volume-based thermodynamics (VBT) is a successful tool for the prediction of solid-state chemical reactivity of organic and inorganic chemical systems. The VBT approach (VBTA) introduced by Jenkins and Glasser is widely accepted in calculating important solid-state properties, such as lattice energy, ambient isobaric heat capacities, standard absolute entropy, surface tension, and in the prediction of global phase stability. Without any sophisticated calculations, using mainly the molar volume of the chemical systems, the above thermodynamic properties are easily calculated. In addition to ionic solids, VBT can be applied to ionic liquids and amorphous materials without any knowledge of crystal structure. The reasons why Jenkins, Glasser and other groups prefer the molar volume in such correlations are discussed. This chapter presents important details about the volume-based thermodynamics approach and its applications in chemistry. Methods to additionally include covalent interactions in solids are discussed. We compare the performance of the VBTA with that of conceptual density functional theory (CDFT) and conceptual Ruedenberg theory (CRT). The solids showing systematic positive and negative deviations within the simple VBTA, that is, the alkali metal hydrides and the coinage metal monohalides, respectively, are well assessed by the CRT, which is also successful for the alkali metals. We further test CDFT and CRT by involving electronic structural rules, like the minimum electrophilicity and minimum polarizability rules. The VBTA and the minimum polarizability rule support each other. Kaya's composite descriptor to compute the lattice energies of inorganic ionic crystals combines the chemical hardness of the molecule with VBTA molar volume of the solid. Solid-state double-exchange reactions are best assessed by Kaya's composite descriptor, somewhat less by the CRT valence-state electrophilicity index ?2 but not at all by the CDFT index ?1. Additionally, some equations showing significant relations of chemical hardness and Fukui potential with lattice energy are presented. © 2023 Elsevier Inc. All rights reserved.