Conceptual Density Functional Theory and Its Application in the Chemical Domain
Herausgeber: Islam, Nazmul; Kaya, Savas
Conceptual Density Functional Theory and Its Application in the Chemical Domain
Herausgeber: Islam, Nazmul; Kaya, Savas
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In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles-such as the electronegativity equalization principle, the hard
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In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles-such as the electronegativity equalization principle, the hard
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Hinweis: Dieser Artikel kann nur an eine deutsche Lieferadresse ausgeliefert werden.
Produktdetails
- Produktdetails
- Verlag: Taylor & Francis Ltd (Sales)
- Seitenzahl: 422
- Erscheinungstermin: 31. März 2021
- Englisch
- Abmessung: 229mm x 152mm x 22mm
- Gewicht: 562g
- ISBN-13: 9781774635322
- ISBN-10: 1774635321
- Artikelnr.: 69918214
- Verlag: Taylor & Francis Ltd (Sales)
- Seitenzahl: 422
- Erscheinungstermin: 31. März 2021
- Englisch
- Abmessung: 229mm x 152mm x 22mm
- Gewicht: 562g
- ISBN-13: 9781774635322
- ISBN-10: 1774635321
- Artikelnr.: 69918214
Nazmul Islam, PhD, is now working as an assistant professor in the Department of Basic Sciences and Humanities at Techno Global-Balurghat (now Techno India-Balurghat), Balurghat, D. Dinajpur, India. He has published more than 60 research papers in several prestigious peer-reviewed journals and has written many book chapters and research books. In addition, he is the editor-in-chief of The SciTech, Journal of Science and Technology, The SciTech, International Journal of Engineering Sciences, and the Signpost Open Access Journal of Theoretical Sciences. He also serves as a member on the editorial boards of several journals. Dr. Islam's research interests are in theoretical chemistry, particularly quantum chemistry, conceptual density functional theory (CDFT), periodicity, SAR, QSAR/QSPR study, drug design, HMO theory, biological function of chemical compounds, quantum biology, nanochemistry, and more. Savä Kaya, PhD, is a lecturer at the Imranl¿ Vocational School, Cumhuriyet University. His research is mainly focused on Density Functional Theory, theoretical chemistry, physical inorganic chemistry. He has authored many theoretical papers related to quantum chemical parameters, corrosion science, and chemical equalization principles. He completed his MSc degree in the field of theoretical inorganic chemistry in Cumhuriyet University Science Institute and then went on to pursue his PhD education under the guidance of Professor Dr. Cemal Kaya.
The Conceptual Density Functional Theory: Origin and Development to Study
Atomic and Molecular Hardness. Density Functional Theory for Chemical
Reactivity. Computing the Unconstrained Local Hardness. Grand-Canonical
Interpolation Models. Chemical Equalization Principles and Their New
Applications. Inhibition of Metallic Corrosion by N,O,S Donor Schiff Base
Molecules. Conceptual Density Functional Theory and Its Application to
Corrosion Inhibition Studies. Phase Description of Reactive Systems.
Failures of Embedded Cluster Models for pKa Shifts Dominated by
Electrostatic Effects. A Statistical Perspective on Molecular Similarity.
Modeling Chemical Reactions with Computers . Calculation of Proton
Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of
Polyfunctional Compounds Based on High-Level Density Functional Theory.
Tautomerism and Density Functional Theory. Ionization Energies of Atoms of
103 Elements of the Periodic Table Using Semiemprical and DFT Methods.
Molecular Similarity from Manifold Learning on D2-Property Images.
Atomic and Molecular Hardness. Density Functional Theory for Chemical
Reactivity. Computing the Unconstrained Local Hardness. Grand-Canonical
Interpolation Models. Chemical Equalization Principles and Their New
Applications. Inhibition of Metallic Corrosion by N,O,S Donor Schiff Base
Molecules. Conceptual Density Functional Theory and Its Application to
Corrosion Inhibition Studies. Phase Description of Reactive Systems.
Failures of Embedded Cluster Models for pKa Shifts Dominated by
Electrostatic Effects. A Statistical Perspective on Molecular Similarity.
Modeling Chemical Reactions with Computers . Calculation of Proton
Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of
Polyfunctional Compounds Based on High-Level Density Functional Theory.
Tautomerism and Density Functional Theory. Ionization Energies of Atoms of
103 Elements of the Periodic Table Using Semiemprical and DFT Methods.
Molecular Similarity from Manifold Learning on D2-Property Images.
The Conceptual Density Functional Theory: Origin and Development to Study
Atomic and Molecular Hardness. Density Functional Theory for Chemical
Reactivity. Computing the Unconstrained Local Hardness. Grand-Canonical
Interpolation Models. Chemical Equalization Principles and Their New
Applications. Inhibition of Metallic Corrosion by N,O,S Donor Schiff Base
Molecules. Conceptual Density Functional Theory and Its Application to
Corrosion Inhibition Studies. Phase Description of Reactive Systems.
Failures of Embedded Cluster Models for pKa Shifts Dominated by
Electrostatic Effects. A Statistical Perspective on Molecular Similarity.
Modeling Chemical Reactions with Computers . Calculation of Proton
Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of
Polyfunctional Compounds Based on High-Level Density Functional Theory.
Tautomerism and Density Functional Theory. Ionization Energies of Atoms of
103 Elements of the Periodic Table Using Semiemprical and DFT Methods.
Molecular Similarity from Manifold Learning on D2-Property Images.
Atomic and Molecular Hardness. Density Functional Theory for Chemical
Reactivity. Computing the Unconstrained Local Hardness. Grand-Canonical
Interpolation Models. Chemical Equalization Principles and Their New
Applications. Inhibition of Metallic Corrosion by N,O,S Donor Schiff Base
Molecules. Conceptual Density Functional Theory and Its Application to
Corrosion Inhibition Studies. Phase Description of Reactive Systems.
Failures of Embedded Cluster Models for pKa Shifts Dominated by
Electrostatic Effects. A Statistical Perspective on Molecular Similarity.
Modeling Chemical Reactions with Computers . Calculation of Proton
Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of
Polyfunctional Compounds Based on High-Level Density Functional Theory.
Tautomerism and Density Functional Theory. Ionization Energies of Atoms of
103 Elements of the Periodic Table Using Semiemprical and DFT Methods.
Molecular Similarity from Manifold Learning on D2-Property Images.