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• Introduction: Student Stress and the Role of Administrators to Manage It / Nelson, Donna J., Department of Chemistry, University of Oklahoma, Norman, Oklahoma 73019, United States / http://dx.doi.org/10.1021/bk-2023-1448.ch001
• Experiments and Simulations to Investigate How Air Flows in Speech Can Transport a Virus: Research and Teaching Experiences during the COVID-19 Pandemic / Abkarian, Manouk, Centre de Biologie Structurale, CNRS UMR 5048-INSERM UMR 1054, University of Montpellier, 34090 Montpellier, France; Mendez, Simon, Institut Montpelliérain, Alexander Grothendieck, CNRS, University of Montpellier, 34095 Montpellier, France; Bourrianne, Philippe, Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, Unted States; Nunes, Janine K., Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, Unted States; Stone, Howard A., Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, Unted States / http://dx.doi.org/10.1021/bk-2023-1448.ch002
• Searching for Evidence of Science Practices in Chemistry Laboratory Curricula / Stephenson, Norda, Department of Chemistry and Science, Math and Technology Education (SMATE), Western Washington University, 516 High Street, Bellingham, Washington 98225, United States; Facey, Petrea, Department of Chemistry, University of the West Indies, Mona Campus, Kingston, Jamaica, Current address: Department of Chemistry, University of the West Indies, St. Augustine Campus, Trinidad; Sadler-McKnight, Novelette, Department of Chemistry, University of the West Indies, Mona Campus, Kingston, Jamaica / http://dx.doi.org/10.1021/bk-2023-1448.ch003
• Surveys Which Gauge Student Attitudes and Self-Perception in the Organic Chemistry Classroom / Nelson, Donna J., Department of Chemistry, University of Oklahoma, Norman, Oklahoma 73019, United States / http://dx.doi.org/10.1021/bk-2023-1448.ch004
• Research and Education under Pandemic Period: Psychological Impact on Students in India / Mondal, Sayantan, Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston Massachusetts 02215, United States; Bagchi, Biman, Solid State and Structural Chemistry Unit, Indian Institute of Science, Bengaluru, Karnataka 560 012, India / http://dx.doi.org/10.1021/bk-2023-1448.ch005
• Using the Pedagogy of Worked Examples in Organic Chemistry / Rhile, Ian J., Department of Chemistry and Biochemistry, Albright College, Reading, Pennsylvania 19612-5234, United States / http://dx.doi.org/10.1021/bk-2023-1448.ch006
• Specifications Grading and COVID / Anzovino, Mary E., Georgia Gwinnett College, Lawrenceville, Georgia 30043, United States; Behmke, Derek, Adelphi University, Garden City, New York 11415, United States; Villanueva, Omar, Georgia Gwinnett College, Lawrenceville, Georgia 30043, United States; Woodbridge, Cynthia M., Georgia Gwinnett College, Lawrenceville, Georgia 30043, United States / http://dx.doi.org/10.1021/bk-2023-1448.ch007
• Chemical Education at the Doctoral Level: Strategies to Empower Ph.D. Students to Publish Research Papers Independently / Ramabhadran, Raghunath O., Department of Chemistry, Indian Institute of Science Education and Research (IISER), Tirupati, Andhra Pradesh, India 517507 / http://dx.doi.org/10.1021/bk-2023-1448.ch008
• The Effect of COVID-19: A Student's Perspective /

"The COVID-19 pandemic forced a global rethinking in most aspects of how we live and work. This volume delves into the unique challenges of chemistry education research (CER) during that period. New ideas and opportunities for systemic change in how CER is conducted, disseminated, and put into practice have emerged and are described herein. The book serves to document not only the challenges, but the unique solutions that the chemistry education research community devised to carry on important work during a global crisis. Edited by ACS past-president and science advisor to Breaking Bad, Dr. Donna J. Nelson, this volume is a remarkable record that will be appreciated by chemistry education researchers and the chemistry education community at large."-- Provided by publisher.

• E9780128219782v1_WEB
• Cover
• COMPREHENSIVE COMPUTATIONAL CHEMISTRY
• CONTENTS OF VOLUME 1
• LIST OF CONTRIBUTORS FOR VOLUME 1
• Editor Biographies
• Preface
• Acknowledgements
• Dedication
• Introduction to "Advanced Electronic Structure Methods in Computational Quantum Chemistry"
• 1 Introduction
• 2 Chapters and Contents
• 3 Summary
• Modern Basis Sets Across the Periodic Table
• Key Points
• 1 Introduction
• 2 Background
• 3 Common Families of Basis Sets
• 3.1 Atomic Natural Orbital Basis Sets
• 3.2 Correlation Consistent Basis Sets
• 3.3 Karlsruhe Basis Sets

• 3.4 Polarization Consistent Basis Sets
• 3.5 nZaP Basis Sets
• 3.6 Sapporo Basis Sets
• 3.7 Dyall Correlation Consistent Basis Sets
• 4 Modern Basis Sets Across the Periodic Table
• 4.1 H, He and the First two Main Group Rows
• 4.2 Alkali and Alkaline Earth Elements
• 4.3 d-Block Elements
• 4.4 Post-d Main Group Elements
• 4.5 f-Block Elements
• 4.6 Superheavy Elements (6d, 7p)
• 5 Summary
• References
• How Coupled-Cluster Theory is Solving the Electron Correlation Problem
• Key Points
• 1 Introduction
• 2 Brief Sketch of CC Theory
• 3 Numerical Applications
• 3.1 Ground States

• 3.1.1 Tailoring T amplitudes
• 3.1.2 Analytic gradients and Hessians
• 3.1.3 Derivative and response theories for properties
• 3.1.4 Molecular dipole static and dynamic polarizabilities and C6 coefficients
• 3.1.5 NMR chemical shifts and indirect spin-spin coupling constants
• 3.1.6 Electron spin (or paramagnetic)-resonance (ESR or EPR) spectra tensors
• 3.1.7 Beyond Born-Oppenheimer approximation (anharmonic frequencies and vibrational effects on ground state properties)
• 3.1.8 Composite Methods
• 3.2 CC Excited States
• 3.2.1 CC excited state methods
• 3.2.2 IP-EOM-CC and EA-EOM-CC

• 3.2.3 Other low scaling EOM-CC methods
• 3.2.4 Analytical gradients of EOM-CC and applications
• 3.2.5 Relativistic effects and Spin-orbit coupling constants
• 4 Concluding Remarks
• Acknowledgment
• References
• Benchmark Accuracy in Thermochemistry, Kinetics, and Noncovalent Interactions
• Key Points
• Glossary
• 1 Introduction
• 2 Accuracy in Quantum Chemical Calculations
• 3 Overview of Composite Ab Initio Methods
• 3.1 Computational Cost of Composite Ab Initio Methods
• 3.2 Accuracy of Composite Ab Initio Methods
• 4 Energy Components in High-Level Composite Ab Initio Methods

• 4.1 Valence CCSD(T) Energy Components
• 4.2 Post-CCSD(T) Energy Components
• 4.3 Secondary Energy Corrections
• 5 Putting it all Together for Thermochemistry, Kinetics, and Noncovalent Interactions
• Acknowledgments
• References
• Modern Density Functionals Derived From First Principles
• Key Points
• 1 Introduction to Kohn-Sham Density Functional Theory
• 2 Exact Constraints for the Exchange-Correlation Hole and Energy Functional
• 3 Jacob's Ladder Hierarchy and Some Non-Empirical Functionals on it
• 3.1 Rung 1: Local Spin Density Approximation

• Introduction and a Brief History
• Experimental Methods-How It Is Done
• What Can Be Learned That Is New?
• Selected Applications in Materials Science
• Selected Applications in Biology
• Future Directions.

"Single-Molecule/Entity Spectroscopy is an indispensable resource for scientists interested in understanding single-molecule spectroscopy comprehensively. By presenting detailed information on the technique's principles, discussing its diverse applications, and providing insights into future developments, researchers can acquire a holistic overview of this dynamic field without the need to consult an extensive array of individual papers. This primer bridges the gap between standard undergraduate coursework to practical implementation in the research lab for single-molecule spectroscopy."-- Provided by publisher.

• 1. Introduction to the barocaloric effect / Pol Lloveras and Josep-Lluís Tamarit
• 2. Barocaloric effects in polymers / Alexander Magnus G. Carvalho, Lucas S. Paixaäo and William Imamura
• 3. Barocaloric effect in magnetic and non-magnetic solid materials : theoretical approach and applications / Nilson Antunes de Oliveira
• 4. Barocaloric effect in ferroelastic fluorides and oxyfluorides / Igor N. Flerov, Evgeniy V. Bogdanov and Mikhail V. Gorev
• 5. Spin crossover complexes for barocaloric cooling / Karl G. Sandeman and Malcolm A. Halcrow
• 6. Hybrid organic-inorganic materials : introducing soft barocaloric materials for low-pressure applications / Javier García-Ben, Ignacio Delgado-Ferreiro, Jorge Salgado-Beceiro and Juan Manuel Bermúdez-García
• 7. Colossal barocaloric plastic crystals / Pol Lloveras, Zhe Zhang, Ming Zeng, María Barrio, Yukinobu Kawakita, Dehong Yu, Shangchao Lin, Kuo Li, Xavier Moya, Josep-Lluís Tamarit and Bing Li
• 8. Atomistic simulation of barocaloric effects / Claudio Cazorla
• 9. The use of the barocaloric effect for refrigeration : an evaluation of the energy performances and the environmental impact / Luca Cirillo, Adriana Greco and Claudia Masselli.

This text covers the wealth of barocaloric materials science while presenting an array of advanced research methods, both standard and custom-built, lab-scale and large-scale, experimental, theoretical and modelling. Topics include barocaloric effects in polymers, magnetic materials, ferroelastic fluorides and oxyfluorides, spin crossover complexes, hybrid perovskites and plastic crystals. The book also includes atomic simulations of barocaloric effects, and an evaluation of the energy performances and the environmental impact of the barocaloric effect for refrigeration. This book brings together the most relevant knowledge generated so far, comprehensively and in detail, in order to serve as a basis for graduate students as well as experienced researchers interested in entering the field.

• Matter, Measurement, and Problem Solving
• Atoms and Elements
• Molecules, Compounds, and Chemical Equations
• Chemical Quantities and Aqueous Reactions
• Gases
• Thermochemistry
• The Quantum-Mechanical Model of the Atom
• Periodic Properties of the Elements
• Chemical Bonding I: The Lewis Theory
• Chemical Bonding II: Molecular Shapes, Valence Bond Theory, and Molecular Orbital Theory
• Liquids, Solids, and Intermolecular Forces
• Solids and Modern Material
• Solutions
• Chemical Kinetics
• Chemical Equilibrium
• Acids and Bases
• Aqueous Ionic Equilibrium
• Free Energy and Thermodynamics
• Electrochemistry
• Radioactivity and Nuclear Chemistry
• Organic Chemistry
• Biochemistry
• Chemistry of the Nonmetals
• Metals and Metallurgy
• Transition Metals and Coordination Compounds.

"The Fourth Edition of Niva Tro Chemistry: A Molecular Approach reinforces students development of 21st century skills including data interpretation and analysis, problem solving and quantitative reasoning, applying conceptual understanding to new situations and peer-to-peer collaboration. Nivaldo Tro presents chemistry visually through multi-level images- acroscopic, molecular, and symbolic representations- elping students see the connections between the world they see around them (macroscopic), the atoms and molecules that compose the world (molecular), and the formulas they write down on paper (symbolic). The benefits of Dr. Tro problem-solving approach are reinforced through digital, Interactive Worked Examples that provide students with an office-hour type of environment and expanded coverage on the latest developments in chemistry. New Key Concept Videos explain difficult concepts while new end-of-chapter problems including Group Work questions and Data Interpretation and Analysis questions engage students in applying their understanding of chemistry. The revision has been constructed to easily incorporate material for instructors and students to engage in Before, During, and After class activities."--Publisher's description.

• Keys to studying chemistry : definitions, units, and problem solving
• The components of matter
• Stoichiometry of formulas and equations
• Three major classes of chemical reactions
• Gases and the kinetic-molecular theory
• Thermochemistry : energy flow and chemical change
• Quantum theory and atomic structure
• Electron configuration and chemical periodicity
• Models of chemical bonding
• The shapes of molecules
• Theories of covalent bonding
• Intermolecular forces : liquids, solids, and phase changes
• The properties of mixtures : solutions and colloids
• Periodic patterns in the main-group elements
• Organic compounds and the atomic properties of carbon
• Kinetics : rates and mechanisms of chemical reactions
• Equilibrium : the extent of chemical reactions
• Acid-base equilibria
• Ionic equilibria in aqueous systems
• Thermodynamics : entropy, free energy, and reaction direction
• Electrochemistry : chemical change and electrical work
• The elements in nature and industry
• Transition elements and their coordination compounds
• Nuclear reactions and their applications.

"Chemistry is so crucial to an understanding of medicine and biology, environmental science, and many areas of engineering and industrial processing that it has become a requirement for an increasing number of academic majors. Furthermore, chemical principles lie at the core of some of the key societal issues we face in the 21st century-dealing with climate change, finding new energy options, and supplying nutrition and curing disease on an ever more populated planet. The ninth edition of Chemistry: The Molecular Nature of Matter and Change maintains its standard-setting position among general chemistry textbooks by evolving further to meet the needs of professor and student. The text still contains the most accurate molecular illustrations, consistent step-by-step worked problems, and an extensive collection of end-of-chapter problems. And changes throughout this edition make the text more readable and succinct, the artwork more teachable and modern, and the design more focused and inviting. The three hallmarks that have made this text a market leader are now demonstrated in its pages more clearly than ever"-- Provided by publisher.

• Particles of matter: measurement and the tools of science
• Atoms, ions, and molecules: matter starts here
• Stoichiometry: mass, formulas, and reactions
• Reactions in solution: aqueous chemistry in nature
• Thermochemistry: energy changes in reactions
• Properties of gases: the air we breathe
• A quantum model of atoms: waves, particles, and periodic properties
• Chemical bonds: what makes a gas a greenhouse gas?
• Molecular geometry: shape determines function
• Intermolecular forces: the uniqueness of water
• Solutions: properties and behavior
• Solids: crystals, alloys, and polymers
• Chemical kinetics: reactions in the atmosphere
• Chemical equilibrium: how much product does a reaction really make?
• Acid-base equilibria: proton transfer in biological systems
• Additional aqueous equilibria: chemistry and the oceans
• Thermodynamics: spontaneous and nonspontaneous reactions and processes
• Electrochemistry: the quest for clean energy
• Nuclear chemistry: applications to energy and medicine
• Organic and biological molecules: the compounds of life
• The main group elements: life and the periodic table
• Transition metals: biological and medical applications

• 1. Why do most students struggle in Organic Chemistry?
• 2. Lewis dot structures and the chemical bond
• 3. Molecular geometry and dipole moments
• 4. Isomerism
• 5. Charge Stability-Charge is Bad!
• 6. Reaction Mechanisms-electron rich to electron poor
• 7. Intermolecular forces
• 8. SN1/SN2/E1/E2 Reactions: The whole story
• 9. Concluding remarks: What now?

"The Nuts and Bolts of Organic Chemistry" will help readers change their learning habits so they can master the Organic Chemistry course. This text is designed for readers to use early in the course before they dive too far into a traditional textbook. It prepares readers to think about and use the fundamental concepts; it develops in readers the right mindset for learning organic chemistry. This brief book shows readers that understanding fundamental concepts is absolutely essential for success, and helps them develop a good feel for how to apply those concepts to many different situations. The text helps convince readers that brute memorization is not the right way to approach the course; instead, they should master fundamental concepts and important reaction mechanisms. By following the same philosophy as those who write the MCAT exams, Karty focuses on improving readers' thinking ability and powers of logical deduction. For all readers interested in understanding the fundamentals of organic chemistry.

• Volume 1. Experimental and theoretical methods
• Volume 2. Phenomena and understanding
• Volume 3. Applications.

"Encyclopedia of Solid-Liquid Interfaces is designed to provide a comprehensive overview of macroscopic phenomena at solid-liquid interfaces, e.g. in physics, chemistry, geology, biology and technology, and to describe the methodological approaches and strategies to gain microscopic insight into the underlying properties and processes on the atomic/molecular level. Covering an area of chemistry that plays a fundamental role in nature and technology, the book compiles all relevant features of the field into a 'one-stop' reference source that will be relevant to a wide range of interdisciplinary scientists, researchers and academics. Encompassing 170 chapters by renowned experts, and led by leading names in the field, the contents will be organized over 3 volumes."--Publisher's website.

• 2D-Transition Metal Carbides and Nitrides: Materials for the Next Generation / Kumar, Nilmani, Department of Biotechnology, University Institute of Engineering & Technology (UIET), Panjab University, Chandigarh, India 160014; Singh, Harpreet, Department of Biotechnology, University Institute of Engineering & Technology (UIET), Panjab University, Chandigarh, India 160014; Khatri, Madhu, Department of Biotechnology, University Institute of Engineering & Technology (UIET), Panjab University, Chandigarh, India 160014; Bhardwaj, Neha, Department of Biotechnology, University Institute of Engineering & Technology (UIET), Panjab University, Chandigarh, India 160014 / http://dx.doi.org/10.1021/bk-2023-1442.ch001
• Amalgamation of MXenes and Polymers for Multifunctional Nanocomposites / Tian, Yuqin, College of Petrochemical Technology, Lanzhou University of Technology, Lanzhou 730050, P. R. China; Ma, Yanqi, Department of Polymeric Materials and Engineering, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, P. R. China; He, Xiaoling, Department of Polymeric Materials and Engineering, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, P. R. China; Zhang, Li, Department of Polymeric Materials and Engineering, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, P. R. China, Guangdong Provincial Key Laboratory of Functional Soft Condensed Matter, Guangdong University of Technology, Guangzhou 510006, P. R. China; Chen, Ying, Guangdong Provincial Key Laboratory of Functional Soft Condensed Matter, Guangdong University of Technology, Guangzhou 510006, P. R. China; Sheng, Xinxin, Department of Polymeric Materials and Engineering, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, P. R. China, Guangdong Provincial Key Laboratory of Functional Soft Condensed Matter, Guangdong University of Technology, Guangzhou 510006, P. R. China / http://dx.doi.org/10.1021/bk-2023-1442.ch002
• MXene-Polyoxometalate Hybrid Materials: From Composites to Intercalates / Zhu, Jun-Jie, Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus UAB, Bellaterra, 08193 Barcelona, Spain; Gomez-Romero, Pedro, Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus UAB, Bellaterra, 08193 Barcelona, Spain / http://dx.doi.org/10.1021/bk-2023-1442.ch003
• Emerging Trends in Advanced Synthesis and Properties: Mxenes as Super Materials / Chandra, Prakash, Department of Chemistry, School of Energy Technology (SoET), Pandit Deendayal Energy University (PDEU), Gandhinagar, Gujarat 382009, India / http://dx.doi.org/10.1021/bk-2023-1442.ch004
• Progresses and Challenges in 2D MXenes: Synthesis, Intercalation/Delamination, and Storage / Khatun, Nasima, Semiconducting Oxide Materials, Nanostructures, and Tailored Heterojunction (SOMNaTH) Lab, Physics Department, Indian Institute of Technology Madras, Chennai 600036, Tamil Nadu, India, Department of Chemical Engineering and Biotechnology, National Taipei University of Technology, Taipei 10608, Taiwan, ROC, Precision Analysis and Materials Research Centre, National Taipei University of Technology, Taipei 10608, Taiwan, ROC / http://dx.doi.org/10.1021/bk-2023-1442.ch005
• Modeling and Simulation of Electrochemical, Thermoelectric, and Magnetic Properties of MXenes / Das, Mandira, Department of Physics, Indian Institute of Technology Guwahati, Guwahati 781039, India; Sarmah, Himangshu Sekhar, Department of Physics, Indian Institute of Technology Guwahati, Guwahati 781039, India; Murari, Himanshu, Department of Physics, Indian Institute of Technology Guwahati, Guwahati 781039, India; Ghosh, Subhradip, Department of Physics, Indian Institute of Technology Guwahati, Guwahati 781039, India / http://dx.doi.org/10.1021/bk-2023-1442.ch006

• Electrochemical CO2 Conversion via MXenes: A DFT Perspective / Abraham, B. Moses, Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India; Jyothirmai, M. V., Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India; Singh, Jayant K., Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India / http://dx.doi.org/10.1021/bk-2023-1442.ch007
• MXenes: Synthetic Approaches and Sensing Advances / Joshi, Dharaben J., Department of Chemistry, Sardar Vallabhbhai National Institute of Technology, Surat 395007, Gujarat, India; Malek, Naved I., Department of Chemistry, Sardar Vallabhbhai National Institute of Technology, Surat 395007, Gujarat, India; Kailasa, Suresh Kumar, Department of Chemistry, Sardar Vallabhbhai National Institute of Technology, Surat 395007, Gujarat, India / http://dx.doi.org/10.1021/bk-2023-1442.ch008
• Biosensing Frontiers: MXenes and Their Composites / Pillai, Rahul, Centre of Excellence - Sensors & Nanoelectronics, CMR Institute of Technology, Bengaluru 560037, India, Department of Chemistry, CMR Institute of Technology, Bengaluru 56007, India; Balan, Ramdas, Centre of Excellence - Sensors & Nanoelectronics, CMR Institute of Technology, Bengaluru 560037, India, Department of Physics, CMR Institute of Technology, Bengaluru 56007, India; Holaday, Derry, Department of Chemistry, University of Calicut, Malappuram, Kerala 673635, India; Janardhanan, Jandas Ponnath, Centre of Excellence - Sensors & Nanoelectronics, CMR Institute of Technology, Bengaluru 560037, India, Department of Chemistry, CMR Institute of Technology, Bengaluru 56007, India / http://dx.doi.org/10.1021/bk-2023-1442.ch009
• Dimensionality-Dependent Synthesis and Photocatalytic MXenes / Kapur, Abhinav, Department of Chemistry and Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh 160014, India; Kaur, Navneet, Department of Chemistry, Punjab Engineering College (Deemed to be University), Chandigarh 160012, India; Chaudhary, Ganga Ram, Department of Chemistry and Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh 160014, India, SAIF/CIL, Panjab University, Chandigarh 160014, India / http://dx.doi.org/10.1021/bk-2023-1442.ch010
• Editors' Biographies / http://dx.doi.org/10.1021/bk-2023-1442.ot001

"MXenes from Fundamentals to New Frontiers. MXenes, two-dimensional materials classified as transition metal carbides and nitrides, are currently among the most in-demand materials of the 21st century. Their tunability and superior material properties have attracted significant attention from researchers and developers. MXenes exhibit agility in synthesis and processing and possess indispensable properties such as mechanical, electronic, magnetic, and optical characteristics. Consequently, there are seemingly unlimited applications that offer a clear path toward commercialization. This volume focuses on the fundamentals of MXenes (structure, chemistry, nomenclature, material features, and characteristics) and artificial intelligence-machine learning applications and interventions. The target audience includes researchers and material professionals interested in material chemistry involving synthesis, characterization, and applications in advanced materials."-- Provided by publisher.

• Mxene-Based Composite Materials as Antibacterial Agents for Healthcare Applications / Singhwane, Anju, Council of Scientific and Industrial Research, Advanced Materials and Processes Research Institute, Bhopal (MP), 462026 India, Academy of council Scientific and Industrial Research, Advanced Materials and Processes Research Institute (AMPRI), Hoshangabad Road, Bhopal (M.P), 462026 India; Chaturvedi, Kamna, Council of Scientific and Industrial Research, Advanced Materials and Processes Research Institute, Bhopal (MP), 462026 India, Academy of council Scientific and Industrial Research, Advanced Materials and Processes Research Institute (AMPRI), Hoshangabad Road, Bhopal (M.P), 462026 India; Mohapatra, Ranjan K., Department of Chemistry, Government College of Engineering, Keonjhar, 758 002 Odisha, India; Srivastava, Avanish Kumar, Council of Scientific and Industrial Research, Advanced Materials and Processes Research Institute, Bhopal (MP), 462026 India, Academy of council Scientific and Industrial Research, Advanced Materials and Processes Research Institute (AMPRI), Hoshangabad Road, Bhopal (M.P), 462026 India; Verma, Sarika, Council of Scientific and Industrial Research, Advanced Materials and Processes Research Institute, Bhopal (MP), 462026 India, Academy of council Scientific and Industrial Research, Advanced Materials and Processes Research Institute (AMPRI), Hoshangabad Road, Bhopal (M.P), 462026 India / http://dx.doi.org/10.1021/bk-2023-1443.ch001
• Cancer Theranostic Applications of MXenes / Nikazar, Sohrab, Chemical Engineering Faculty, Engineering College, University of Tehran, Tehran 14155-6455, Iran; Mofidi, Zahra, Center of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, Tehran 14155-6455, Iran; Mortazavi, Mahtab, School of Chemistry, College of Science, University of Tehran, Tehran 14155-6455, Iran / http://dx.doi.org/10.1021/bk-2023-1443.ch002
• Frontiers in Biomedical Applications through Niobium Carbide MXenes / Rabiee, Navid, Centre for Molecular Medicine and Innovative Therapeutics, Murdoch University, Perth, WA 6150, Australia; Ahmadi, Sepideh, Department of Medical Biotechnology, School of Advanced Technologies in Medicine, Shahid Beheshti University of Medical Sciences, Tehran 19857-17443, Iran, Cellular and Molecular Biology Research Center, Shahid Beheshti University of Medical Sciences, Tehran 19857-17443, Iran; Iravani, Siavash, Faculty of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, 81746-73461 Isfahan, Iran; Varma, Rajender S., Institute for Nanomaterials, Advanced Technologies and Innovation (CxI), Technical University of Liberec (TUL), Studentská 1402/2, Liberec 1 461 17, Czech Republic / http://dx.doi.org/10.1021/bk-2023-1443.ch003
• MXene-CNTs: A Prospective Composite Material for Biomedical Applications Engrossing Wearable Sensors / Meskher, Hicham, Division of Process Engineering, College of Applied Science, Kasdi-Merbah University, Ouargla 30000, Algeria; Thakur, Amrit Kumar, Department of Mechanical Engineering, KPR Institute of Engineering and Technology, Arasur, Coimbatore, Tamil Nadu 641407, India; Sharifianjazi, Fariborz, School of Science and Technology, University of Georgia, Tbilisi 0162, Georgia; Sathyamurthy, Ravishankar, Mechanical Engineering Department King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia; Lynch, Iseult, School of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, B15 2TT Birmingham, United Kingdom; Saidur, Rahman, Research Centre for Nano-Materials and Energy Technology (RCNMET), School of Engineering and Technology, Sunway University, No. 5, Jalan Universiti, Bandar Sunway, 47500 Petaling Jaya, Malaysia / http://dx.doi.org/10.1021/bk-2023-1443.ch004--

• Artificial Intelligence Advancements in Neurocomputing for MXene-Based Artificial Synapses Devices / Swapnalin, Jhilmil, Multiferroic and Magnetic Material Research Laboratory (MMMRL), GITAM School of Science, Gandhi Institute of Technology & Management (GITAM), Bengaluru, Karnataka, India; Ghosh, Tapasi, Ramaiah University of Applied Sciences, Bengaluru, Karnataka, India; Koneru, Bhargavi, Multiferroic and Magnetic Material Research Laboratory (MMMRL), GITAM School of Science, Gandhi Institute of Technology & Management (GITAM), Bengaluru, Karnataka, India; Banerjee, Prasun, Multiferroic and Magnetic Material Research Laboratory (MMMRL), GITAM School of Science, Gandhi Institute of Technology & Management (GITAM), Bengaluru, Karnataka, India / http://dx.doi.org/10.1021/bk-2023-1443.ch005
• Gas Separation Technologies: MXenes-Based Membrane Systems / Zhang, Qingxiao, School of Chemical Engineering, Shandong University of Technology, Zibo 255049, P. R. China; Meng, Xiuxia, School of Chemical Engineering, Shandong University of Technology, Zibo 255049, P. R. China; Yang, Naitao, School of Chemical Engineering, Shandong University of Technology, Zibo 255049, P. R. China / http://dx.doi.org/10.1021/bk-2023-1443.ch006
• MXenes-Based High-Performance Polymer Composites as Next-Generation Flame Retardants / Zhou, Qiankun, School of Energy, Materials and Chemical Engineering, Hefei University, 99 Jinxiu Avenue, Hefei, Anhui 230601, P. R. China; Yang, Wenjie, Department of Architecture and Civil Engineering, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong 999077, P. R. China; Lu, Hongdian, School of Energy, Materials and Chemical Engineering, Hefei University, 99 Jinxiu Avenue, Hefei, Anhui 230601, P. R. China; Yang, Wei, School of Energy, Materials and Chemical Engineering, Hefei University, 99 Jinxiu Avenue, Hefei, Anhui 230601, P. R. China; Wei, Chunxiang, School of Energy, Materials and Chemical Engineering, Hefei University, 99 Jinxiu Avenue, Hefei, Anhui 230601, P. R. China / http://dx.doi.org/10.1021/bk-2023-1443.ch007
• Environmental Remediation: A MXenes Perspective / Sheetal, Department of Chemistry, Netaji Subhas University of Technology, Dwarka Sector 3, New Delhi 110078, India; Thakur, Sanjeeve, Department of Chemistry, Netaji Subhas University of Technology, Dwarka Sector 3, New Delhi 110078, India; Pani, Balaram, Department of Chemistry, Bhaskaracharya College of Applied Sciences, University of Delhi, Sector 2, Dwarka, New Delhi 110075, India; Singh, Ashish Kumar, Department of Chemistry, Netaji Subhas University of Technology, Dwarka Sector 3, New Delhi 110078, India, Department of Chemistry, Hansraj College, University of Delhi, New Delhi 110007, India; Singh, Manjeet, Department of Chemistry, School of Physical Sciences, Mizoram University, Aizawl, Mizoram 796004, India / http://dx.doi.org/10.1021/bk-2023-1443.ch008
• Remediation of Hazardous Pollutants via MXenes-Based Smart Materials / Nehra, Sapna, School of Basic and Applied Sciences, Nirwan University, Jaipur, Rajasthan 303305, India; Sharma, Rekha, Department of Chemistry, Banasthali Vidyapith, Banasthali, Rajasthan 304022, India; Kumar, Dinesh, School of Chemical Sciences, Central University of Gujarat, Gandhinagar 383020, India / http://dx.doi.org/10.1021/bk-2023-1443.ch009

• MXenes-Based Materials for Contaminant Removal from Wastewaters / Chand, Hushan, School of Chemical Sciences and Advanced Materials Research Center, Indian Institute of Technology Mandi, Kamand, Mandi 175075, Himachal Pradesh, India; Kumari, Kamlesh, School of Chemical Sciences and Advanced Materials Research Center, Indian Institute of Technology Mandi, Kamand, Mandi 175075, Himachal Pradesh, India; Krishnan, Venkata, School of Chemical Sciences and Advanced Materials Research Center, Indian Institute of Technology Mandi, Kamand, Mandi 175075, Himachal Pradesh, India / http://dx.doi.org/10.1021/bk-2023-1443.ch010
• Editors' Biographies / http://dx.doi.org/10.1021/bk-2023-1443.ot001

"MXenes Potential in Biomedical and Environmental Applications. MXenes, two-dimensional materials classified as transition metal carbides and nitrides, are currently among the most in-demand materials of the 21st century. Their tunability and superior material properties have attracted significant attention from researchers and developers. MXenes exhibit agility in synthesis and processing and possess indispensable properties such as mechanical, electronic, magnetic, and optical characteristics. Consequently, there are seemingly unlimited applications that offer a clear path toward commercialization. This volume covers recent trends in clinical biomedicine, biomimetics, forensics, and nanobiotechnological advancements using unique inorganic nanosystems. It also highlights the potential applications of MXenes in environmental remediation. The target audience includes researchers and material professionals interested in material chemistry involving synthesis, characterization, and applications in advanced materials."-- Provided by publisher.

• Two-Dimensional Inorganic Materials for Energy Storage Applications / Thakur, Nikhil, School of Physics and Materials Science, Shoolini University, Solan 173229, India; Kumar, Pawan, School of Physics and Materials Science, Shoolini University, Solan 173229, India; Sharma, Pankaj, Applied Science Department, National Institute of Technical Teachers Training and Research, Sector 26, Chandigarh 160019, India / http://dx.doi.org/10.1021/bk-2023-1444.ch001
• MXene: Chemistry, Attributes, and Applications for Electrochemical Energy Storage / Srivastava, Pavitra, School of Basic Sciences, Indian Institute of Technology, Mandi (Kamand Campus), Himachal Pradesh, 175005, India; Singh, Chintan, Amity Institute of Forensic Sciences, Amity University Noida, Sector 125, Uttar Pradesh 201301, India; Joshi, Akshat, Centre for BioSystems Science and Engineering, Indian Institute of Science, Bangalore 560012, Karnataka, India; Chatterjee, Kaushik, Centre for BioSystems Science and Engineering, Indian Institute of Science, Bangalore 560012, Karnataka, India, Department of Material Engineering, Indian Institute of Science, Bangalore 560012, Karnataka, India; Nain, Amit, Department of Material Engineering, Indian Institute of Science, Bangalore 560012, Karnataka, India / http://dx.doi.org/10.1021/bk-2023-1444.ch002
• Applications of the MXenes in Li-Ion Batteries / Joseph, Jithu, Department of Chemistry, Indian Institute of Space Science and Technology, Thiruvananthapuram, Kerala, India 695547; Kannan, Sreekala Kunhi, Department of Chemistry, Indian Institute of Space Science and Technology, Thiruvananthapuram, Kerala, India 695547; Krishnendu, K. S., Department of Chemistry, Indian Institute of Space Science and Technology, Thiruvananthapuram, Kerala, India 695547; Joseph, Mary Gladis, Department of Chemistry, Indian Institute of Space Science and Technology, Thiruvananthapuram, Kerala, India 695547 / http://dx.doi.org/10.1021/bk-2023-1444.ch003
• Metal Carbides and Metal Nitrides Composites for Supercapacitor Applications / Garg, Anuj, Department of Physics and Chemistry, Lovely Professional University, Phagwara 144411, India; Mashangva, Tim Tim, Department of Physics and Chemistry, Lovely Professional University, Phagwara 144411, India; Bagri, Upasna, Department of Chemistry, Lovely Professional University, Phagwara 144411, India; Sharma, Ajit, Department of Chemistry, Lovely Professional University, Phagwara 144411, India; Kumar, Deepak, Department of Chemistry, Lovely Professional University, Phagwara 144411, India; Kumar, Mukesh, Department of Physics and Chemistry, Lovely Professional University, Phagwara 144411, India / http://dx.doi.org/10.1021/bk-2023-1444.ch004
• Emerging Nanoengineered 2D MXene-Based Architectures for Supercapacitor Application / Nasrin, Kabeer, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201 002, India, Electrochemical Power Sources Division (ECPS), CSIR - Central Electrochemical Research Institute, Karaikudi 630 003, Tamil Nadu, India; Sathish, Marappan, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201 002, India, Electrochemical Power Sources Division (ECPS), CSIR - Central Electrochemical Research Institute, Karaikudi 630 003, Tamil Nadu, India / http://dx.doi.org/10.1021/bk-2023-1444.ch005

• Supercapacitor Material Specifications and Functions from MXenes / Ramachandra, Gokul, Centre for Nano and Material Sciences, Jain (Deemed-to-be University), Jain Global Campus, Kanakapura, Bangalore, Karnataka, India 562112; Pathak, Mansi, Centre for Nano and Material Sciences, Jain (Deemed-to-be University), Jain Global Campus, Kanakapura, Bangalore, Karnataka, India 562112; Rout, Chandra Sekhar, Centre for Nano and Material Sciences, Jain (Deemed-to-be University), Jain Global Campus, Kanakapura, Bangalore, Karnataka, India 562112 / http://dx.doi.org/10.1021/bk-2023-1444.ch006
• MXene-Based Hybrid Electrodes for Next-Generation Supercapacitors / Sammed, Khan Abdul, Institute for Advanced Study, Shenzhen University, Shenzhen 518060, Guangdong, China, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, Guangdong, China; Mustafa, Sumayya, Quaid-i-Azam University, Islamabad 45320, Pakistan; Ajmal, Saira, Institute for Advanced Study, Shenzhen University, Shenzhen 518060, Guangdong, China, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, Guangdong, China; Ali, Muhammad Furqan, Research Laboratory, Department of Chemical Engineering, University of Karachi, Karachi 75270, Pakistan; Kumar, Anuj, Nano-Technology Research Laboratory, Department of Chemistry, GLA University, Mathura, Uttar Pradesh, 281406, India; Tabish, Mohammad, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China; Mushtaq, Muhammad Asim, Institute for Advanced Study, Shenzhen University, Shenzhen 518060, Guangdong, China; Yasin, Ghulam, Institute for Advanced Study, Shenzhen University, Shenzhen 518060, Guangdong, China, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, Guangdong, China / http://dx.doi.org/10.1021/bk-2023-1444.ch007
• Editors' Biographies / http://dx.doi.org/10.1021/bk-2023-1444.ot001

"New Options for Energy Generation and Transmission. MXenes, two-dimensional materials classified as transition metal carbides and nitrides, are currently among the most in-demand materials of the 21st century. Their tunability and superior material properties have attracted significant attention from researchers and developers. MXenes exhibit agility in synthesis and processing and possess indispensable properties such as mechanical, electronic, magnetic, and optical characteristics. Consequently, there are seemingly unlimited applications that offer a clear path toward commercialization. This volume focuses on some of the most crucial challenges of energy generation, storage, and transport in the 21st century. The target audience includes researchers and material professionals interested in material chemistry involving synthesis, characterization, and applications in advanced materials."-- Provided by publisher.

• 2D-Transition Metal Carbides and Nitrides: Prospects and Challenges / Kagalkar, Abhishek, Department of Chemical Engineering, School of Energy Technology, Pandit Deendayal Energy University, Raysan, Gandhinagar, Gujarat 382426, India; Dharaskar, Swapnil, Department of Chemical Engineering, School of Energy Technology, Pandit Deendayal Energy University, Raysan, Gandhinagar, Gujarat 382426, India; Chaudhari, Nitin, Department of Chemistry, School of Energy Technology, Pandit Deendayal Energy University, Raysan, Gandhinagar, Gujarat 382426, India / http://dx.doi.org/10.1021/bk-2023-1445.ch001
• 2D MXenes: A Promising Functionality as an Electrocatalyst / Chauhan, Manish, CSIR-Advanced Materials and Processes Research Institute, Bhopal, Madhya Pradesh, 462026, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India; Singh, Shiv, CSIR-Advanced Materials and Processes Research Institute, Bhopal, Madhya Pradesh, 462026, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India; Kumar, Pradip, CSIR-Advanced Materials and Processes Research Institute, Bhopal, Madhya Pradesh, 462026, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India / http://dx.doi.org/10.1021/bk-2023-1445.ch002
• An Extensive Review on MXenes as Emergent Photovoltaic Materials / Jayan K., Deepthi, Rajagiri School of Engineering & Technology (Autonomous), Kochi, Kerala 682039, India / http://dx.doi.org/10.1021/bk-2023-1445.ch003
• Solar-to-Fuel Conversion: Application of Two-Dimensional Ti3C2T x MXene as Cocatalyst / Dimngaihvungi, Esther, Department of Chemistry, School of Physical Sciences, Mizoram University, Aizawl 796004, Mizoram, India; Singh, Manjeet, Department of Chemistry, School of Physical Sciences, Mizoram University, Aizawl 796004, Mizoram, India; Pani, Balaram, Department of Chemistry, Bhaskaracharya College of Applied Science, University of Delhi, Sector 2, Dwarka, Delhi 110075, India; Singh, Ashish Kumar, Department of Chemistry, Hansraj College, University of Delhi, Delhi 110007, India, Department of Chemistry, Netaji Subhas University of Technology, Dwarka, Sector 3, New Delhi 110078, India / http://dx.doi.org/10.1021/bk-2023-1445.ch004
• Role of MXene as a Catalyst for Hydrogen Synthesis / Shanmughan, Bhavana, Biopolymer Science, CIPET: IPT, Hil Colony, Kochi, India; Kandasubramanian, Balasubramanian, Department of Metallurgical and Materials Engineering, DIAT (D.U.), Ministry of Defence, Girinagar, Pune, India / http://dx.doi.org/10.1021/bk-2023-1445.ch005
• MXenes in Membrane-Based Water Treatment Applications / Kadhom, Mohammed, Department of Environmental Science, College of Energy and Environmental Science, Al-Karkh University of Science, Baghdad 10081, Iraq / http://dx.doi.org/10.1021/bk-2023-1445.ch006
• The Flourishing Application of MXenes for Dielectric-Based Microwave Absorption / Fan, Zhiyuan, School of Materials and Energy, Yunnan University, Kunming 650091, P. R. China; Guan, Hongtao, School of Materials and Energy, Yunnan University, Kunming 650091, P. R. China / http://dx.doi.org/10.1021/bk-2023-1445.ch007
• Editors' Biographies / http://dx.doi.org/10.1021/bk-2023-1445.ot001

"Remarkable Efficacy in Catalysis and Membrane Processes. MXenes, two-dimensional materials classified as transition metal carbides and nitrides, are currently among the most in-demand materials of the 21st century. Their tunability and superior material properties have attracted significant attention from researchers and developers. MXenes exhibit agility in synthesis and processing and possess indispensable properties such as mechanical, electronic, magnetic, and optical characteristics. Consequently, there are seemingly unlimited applications that offer a clear path toward commercialization. This volume focuses on MXenes-based composites and their applications in photocatalysis and electrocatalysis, as well as separation processes within membrane technologies. The target audience includes researchers and material professionals interested in material chemistry involving synthesis, characterization, and applications in advanced materials."-- Provided by publisher.

• Introduction to Electrochemistry-Past and Present
• Thermodynamics of Electron Transfer at an Interface
• Kinetics of Electron Transfer at an Interface
• The Electrode|Electrolyte Interface
• Inner-Sphere Reactions and Electrocatalysis
• Derivation of the Nernst Equation
• Derivation of the Butler-Volmer and Current-Overpotential Equations.

"Electrochemistry is at the heart of several vital tools used to make discoveries in chemistry and other science labs today, as evidenced by pH sensors and gel electrophoresis cells. Many of the devices of tomorrow will rely on knowledge of and discoveries in electrochemistry-fuel cells that efficiently convert hydrogen fuel to usable energy; the carbon capture and conversion devices that will turn greenhouse gases into valuable products; and the photoelectrochemical, semiconductor, and bioelectrochemical devices yet to come. The future will continue to harness and control electrochemical reactions. All these past, present, and future electrochemical contraptions and processes share a common feature: an interface where charges are passed (i.e., an electrochemical interface). In this digital primer, the authors cover many of the essential features of these interfaces that will prime you to begin diving into the exciting current research in this field."-- Provided by publisher.

• part I. Gas-phase kinetics. 1. A review of basic concepts in chemical kinetics
• 1.1. Some basic definitions
• 1.2. The steady-state and equilibrium approximations
• 1.3. The temperature dependence of rate constants

• 2. The Boltzmann distribution
• 2.1. Statistical ideas in molecular science
• 2.2. The Boltzmann distribution
• 2.3. The Boltzmann distribution in classical mechanics
• 2.4. Vibrational energy levels and the density of states
• 2.5. The derivation of the Arrhenius equation
• 2.6. The Maxwell-Boltzmann distribution

• 3. Gas-phase collision theory
• 3.1. Simple collision theory
• 3.2. Molecular beam experiments
• 3.3. Reactive scattering

• 4. Molecular properties from Gaussian calculations
• 4.1. An overview of important ideas in computational chemistry
• 4.2. Learning Gaussian

• 5. Potential energy surfaces
• 5.1. The potential energy surfaces of chemical reactions
• 5.2. The importance of the potential energy surface
• 5.3. Avoided crossings

• 6. The statistical treatment of equilibrium
• 6.1. A brief review of molecular energy levels
• 6.2. Partition functions
• 6.3. A statistical approach to equilibrium

• 7. Transition-state theory
• 7.1. The thermodynamic formalism
• 7.2. Calculating rate constants in TST
• 7.3. Strong and weak points of TST
• 7.4. Variational transition-state theory
• 7.5. Tunneling corrections

• 8. Gas-phase unimolecular reactions
• 8.1. The Lindemann mechanism
• 8.2. Some useful mathematics
• 8.3. RRK theory
• 8.4. RRKM theory

• 9. The master equation
• 9.1. The derivation of the master equation
• 9.2. The master equation and the equilibrium distribution
• 9.3. IVR in the RRK theory : a master equation approach
• 9.4. The kinetic Monte Carlo algorithm
• 9.5. Theories or models?

• 10. The chemical master equation
• 10.1. The chemical master equation
• 10.2. The reaction propensities
• 10.3. The stationary distribution
• 10.4. The relationship between the chemical master equation and mass-action kinetics
• 10.5. The CME and the curse of dimensionality
• 10.6. The Gillespie stochastic simulation algorithm

• part II. Solution-phase kinetics. 11. Diffusion-influenced reactions
• 11.1. Some useful concepts from vector calculus
• 11.2. The chemical potential
• 11.3. Diffusion
• 11.4. The theory of diffusion-influenced reactions

• 12. Transition-state theory in solution
• 12.1. Should we be using transition-state theory for reactions in solution?
• 12.2. Rate constants in solution according to transition-state theory
• 12.3. What transition-state theory tells us about reactions in solution
• 12.4. Kramers' theory

• 13. Marcus electron-transfer theory
• 13.1. A mechanistic decomposition of electron-transfer reactions
• 13.2. Harmonic model
• Appendix A. Matlab programming.

This book examines the foundational theories of chemical kinetics. The first part covers gas-phase kinetics, while the second focuses on reactions in solution. Expounding on the theory, the book explains calculation procedures in detail using modern computational tools, enabling students to directly apply the theories described. Additional chapters and appendices provide background material necessary to apply these theories. Accompanied by detailed examples using Gaussian (with GaussView) and Matlab, this practical hands-on book provides a first step towards doing more sophisticated calculations as part of a research project. Aimed at senior undergraduate and graduate students, this book focuses on theories that provide insights into basic physical principles that govern the rates of chemical reactions.

• Solar Energy Conversion and Storage
• Water Splitting in Biology Systems
• Molecular Catalysts for Oxygen Evolution
• Molecular Catalysts for Hydrogen Evolution
• Outlook for Solar-Driven Water Splitting

"There is an urgent need to develop large-scale, cost-effective new energy resources based on carbon-neutral or carbon-free materials despite significant scientific and technical challenges in meeting the global energy demand. The recent progress in the field of natural photosynthesis and new discoveries from studies of hydrogenase enzymes have provided us important insight into the details of water splitting and hydrogen production reactions in natural processes, offering us guidelines to construct systems for large scale solar hydrogen fuel production for the future. This digital primer will empower you with some basic information about the field of artificial photosynthesis and the challenges for electro- and photocatalytic water splitting and prepare you to understand the relevant references for more detailed information."-- Provided by publisher

• What Are Electron Orbitals?
• Wavefunctions and Electron Probabilities
• Calculation of Orbitals
• Visualization of Orbitals
• Canonical vs. Localized Molecular Orbitals
• Avoiding Common Misconceptions about Orbitals
• Selected Applications
• Atomic Orbital Basis Functions
• Software & Settings Used for the Examples
• Nomenclature
• Acronyms
• Greek Symbols and Their Use in the Text

"Electron orbitals of molecules, or molecular orbitals (MOs), are ubiquitous in chemistry. It is difficult to imagine modern research in chemistry, materials chemistry, chemical engineering, and related fields-in the broader sense-without the insight that is offered by the description of electronic structure in terms of atomic and molecular orbitals. Despite its importance, orbital theory, and MO theory, in particular, is not always taught rigorously in the chemistry curriculum. This primer is meant to introduce the aspiring chemist to the ideas underlying MO theory, to make it clear what MOs are and what they are not, and to showcase selected qualitative and quantitative applications of MO theory with a strong emphasis on the visualization of orbitals."-- Provided by publisher

• Introduction to Molecular Representations
• Graph-Based Representations
• Topology-Based Representations
• Physics-Based Representations

"This primer helps the reader understand the basic categories of molecular representations and provides computational tools to generate molecular descriptors in each of these categories. After reading this primer, you will be able to use various methods to generate machine and/or human interpretable representations of molecular systems for inputs to machine learning models or for general chemical data science applications."-- Provided by publisher

• Oxygen: An Element of Many Surprises
• What Are Stereoelectronic Effects, and How Can We Control Them?
• Structural, Spectroscopic, and Chemical Manifestations of Stereoelectronic Effects
• Models and Theoretical Studies of Stereoelectronic Effects
• Organic Chemistry through the Prism of SEs: Functional Groups with One Oxygen
• Organic Chemistry through the Prism of SEs: Functional Groups with Two Oxygens
• O2, O3, CO2: Simple but Surprising Molecules That Take Us beyond 2-Center, 2-Electron Bonds

"Although carbon is considered the central element of organic chemistry, the broader chemical world has one more star player-oxygen. Billions of years of evolution have filled your room with oxygen as countless cyanobacteria and plants work on changing our planet. Oxygen is everywhere-from geology to biology, from the Earth's crust to the ozone layer. This digital primer aims to analyze chemical reactivity through the prism of oxygen chemistry. The key to understanding this chemistry is the lone pairs of oxygen (i.e., the underutilized "idle" electrons that do not directly contribute to the Lewis structure of molecules). By highlighting the many roles of oxygen, we will illustrate how chemistry rises above the limitations of Lewis structures and how electrons stay neither idle nor "lone" even if they are in "lone pairs" when an oxygen atom is near a reaction center. This digital primer will introduce important types of chemical bonding that transcend undergraduate textbooks but that are likely to drive the development of new chemical reactions in the future."-- Provided by publisher

• The Structure, Energetics, and Reactivity of Carbon-Centered Radicals
• Radical Ions: Structure, Energetics, and Reactivity
• Oxidation at the Interface of Chemistry, Biology, and Materials Science
• Radicals in Organic Synthesis
• Radical Polymerizations
• Enzyme-Catalyzed Reactions Involving Radicals and Single-Electron Transfer

"Radical Reactions provides the reader a brief overview of radical reactions, an overview overlooked in most undergraduate chemistry curriculums. Most of the exciting developments in the field of radical and radical ion chemistry came about because someone understood the fundamentals and was able to design new chemistry based upon that understanding. The target audience is individuals who have had at least one semester of organic chemistry."-- Provided by publisher

• Introduction to Self-Assembling Systems
• The Chemistry of Peptide-Based Self-Assembling Systems
• The Chemistry of Peptoid-Based Self-Assembling Systems
• The Chemistry of Sugar-Based Self-Assembling Systems
• Dendrons and Dendrimers in Self-Assembly

"The objective of this primer is to discuss the chemistry of self-assembly. It introduces some of the common reactions you need to know to prepare a desired molecule that can self-assemble (or various molecules that can be mixed to create a self-assembled system). The focus is on four self-assembled systems composed of peptides, peptoids, sugars, and dendrimers"-- Provided by publisher

This is a comprehensive text on the evolution and significance of the periodic table, the central icon of chemistry. It considers the concepts and ideas underlying the periodic table and its relation to quantum physics

• Introduction
• Nomenclature of Cycloalkanes
• Synthesis of Cycloalkanes
• Properties of Cycloalkanes
• Chemistry of Small Rings
• Chemistry of Common Ring Compounds
• Chemistry of Medium Sized and Larger Rings
• Conformations of Cycloalkanes
• Cycloalkanes Containing an Heteroatom (Heterocyclic Compounds)
• Non-Benzenoid Aromatics
• Bridged Rings
• The Cage Molecules
• Tropones and Tropolones
• Fluxional Molecules
• Catenanes, Rotaxanes and Knots

This textbook is intended for undergraduate and postgraduate students in organic chemistry. It describes the synthesis and properties of cycloalkanes compounds such as cyclopropane, cyclobutane, cyclopentane, cyclohexane, cycloheptane and cycloheptatriene. It further covers the chemistry of ring compounds. The book also covers the reaction mechanisms of non-benzenoid aromatic compounds including annulenes, metallocenes and azulenes. It further contains discussions on tropone, tropolones, fluxional molecules, catenanes and rotaxanes. End-of-chapter exercises such as multiple-choice questions and short answer-questions help students in self-learning. This textbook is useful for undergraduate and postgraduate students in organic chemistry

"Currently, Layered Double Hydroxides (LDH) is a hot area of research on inorganic layered materials. The present book, Applications of Layered Double Hydroxides, edited by Dr. Rjib Lochan Goswamee and Dr. Pinky Saikia, is a collection of articles from various researchers from different parts of the world mainly on structure and property relationships of various types of LDH and their related application prospects. How these application prospects can be related to the most pressing problems of humanity like drug delivery, global warming, green catalysis, electrochemical energy storage and generation etc. are clearly discussed in the articles inside. The book provides a thorough up-to-date review of recent literature on applications of LDH available in the global scientific and technical media. For example, the book lucidly describes the behaviour of LDH nanocarriers in biological fluids, their low cytotoxicity and high levels of cellular internalization, and high drug loading capacity. Similarly, the book examines why hybrid nanocomposites of LDH-MOF are considered promising materials due to their diverse functionality, flexible properties and tailored end-use properties. Likewise, application of LDH in secondary batteries and electro-chemical supercapacitors with a thorough up-to-date review is included in the book. Also, basic research articles on structural properties and measurements of a special class of unique LDH Li-Al-LDHs are included. Editors also have written their own articles on their findings on the prospective application of dispersions of LDH nanocomposites on structured catalysts for green-house gas emission. Overall, the book gives a short glimpse of wonderful opportunities that LDH can provide in solving many global socio-economic problems of today"-- Provided by publisher.

This technical paper explores the status and potential of carbon capture and storage, carbon capture and utilisation and carbon dioxide removal technologies and their roles alongside renewables in the deep decarbonisation of energy systems

This book sums up the results of more than 50 years' work on the physico-chemical characteristics and biological activities of dinitrosyl iron complexes (DNIC). The interest of researchers in DNIC increased dramatically after the discovery of the fundamental role of the DNIC constituent nitrogen monoxide (NO) as one of the most universal regulators of metabolic processes occurring in living organisms. By virtue of their ability to donate NO and nitrosonium ions (NO+), DNIC mimic their beneficial (regulatory) and detrimental (cytotoxic) effects on living organisms and represent their ""working."

• Front Cover; Contents; List of Figures; List of Tables; Preface; Author;
• Chapter 1: Introduction to Combustion;
• Chapter 2: Elements of Measurement Systems;
• Chapter 3: Data Acquisition;
• Chapter 4: Data Analysis;
• Chapter 5: Thermal Flow Measurements;
• Chapter 6: Gas Composition Measurements;
• Chapter 7: Optical Combustion Diagnostics; Appendix A:Physical Constants; Appendix B: Conversion Factors; Appendix C; Appendix D; Appendix E:Revised Thermocouple Reference Tables; Back Cover

"" ... other books available in this area do not cover the detailed topics covered here. Energy and combustion is a hot issue. It is expected to be even hotter with more demand in this area as we search for cleaner methods of energy conversion from chemical to thermal energy.""--Ashwani K. Gupta, Department of Mechanical Engineering, University of Maryland, College Park, USA

• Intro
• Contents
• Preface
• Chapter 1
• Exploring Cadmium Speciation in the Aquatic Ecosystem: A Case Study
• Abstract
• 1. Introduction
• 2. Speciation of CD in the Aquatic Environment in Egyptian Coast, Case Study
• 2.1. An Overview of the Metal Pollution in the Marine Environment in Egyptian Coast
• 2.2. Speciation of Cadmium in Aquatic Environment
• 2.2.1. Cadmium in Sediment
• 2.2.1.1. Marine Sediment (Mediterranean and Red Sea)
• 2.2.1.1.1. The Egyptian Coast of the Mediterranean Sea
• 2.2.1.1.2. The Egyptian Coast of the Red Sea
• 2.2.2. Fresh Water Sediment

• 2.2.2.1. Nile River Sediments
• 2.2.2.2. Nile River Branches Sediment
• 2.2.2.3. Nile Lakes Sediments
• 2.2.2.3.1. Nasser Lake
• 2.2.2.3.2. Qarun Lake
• 2.2.3. Brackish Water Sediments (Four Nile Delta Lakes)
• 2.2.3.1. Lake Bardawil (Northern Egypt)
• 2.3. Cadmium in Aquatic Biota
• 2.3.1. Marine Environment
• 2.3.1.1. Fish
• 2.3.1.2. Marine Organisms
• 2.3.1.3. Marine Seaweed
• 2.3.2. Fresh Water Environment
• 2.3.2.1. Fresh Water Fish
• 2.3.2.2. Freshwater Organisms
• 2.3.2.3. Brackish Water Fish (Four Nile Delta Lakes)
• 2.3.2.3.1. Burullus
• 2.3.2.3.2. Edku

• 2.3.2.3.3. Manzalah
• 2.3.2.3.4. Maryout
• 2.3.2.4. The Extent of Cadmium Pollution of Marine Organisms on Egyptian Coasts
• Conclusion
• References
• Biographical Sketch
• Chapter 2
• Investigation of Photon Atom Interactions in Various Chemical Materials Employing X-Ray Spectroscopic Techniques
• Abstract
• Introduction
• Photon-Atom Interaction Processes
• Atomic Inner-Shell Photoionization
• Inner-Shell Vacancy Decay and Subsequent Processes
• Non-Radiative Transitions
• Radiative Transitions
• Physical Parameters Associated with Inner-Shell Vacancy Decay

• Mass Attenuation Coefficients
• Fluorescence, Auger, and Coster-Kronig Yields
• Vacancy Transfer Probabilities
• Fractional X-Ray Emission Rates
• X-Ray Production Cross-Sections
• Near-Edge Processes Contributing to the Absorption of Incident Photons
• Resonant Raman Scattering
• X-Ray Absorption Fine Structure (XAFS) Process
• Single Scattering
• Multiple Scattering
• Elastic Scattering
• Form Factor Formalism
• S-Matrix Calculations
• Inelastic Scattering
• Compton Scattering from Free Electrons
• Compton Scattering from Bound Electrons

• Compton Profile and Relativistic Impulse Approximation
• Effect of magnetic Field on the X-Ray Line Spectra
• Application of X-Ray Spectroscopy: A Possible Probe to Examine the Chemical Effect in Distinct Materials
• Acknowledgments
• References
• Chapter 3
• Effect of Readout Heating Rate and Correction for Temperature Lag, Effective Heating Rate and Thermal Quenching to the Response of TLD-100 (LiF: Mg, Ti)
• Abstract
• 1. Introduction
• 2. Thermoluminescence Dosimeter Readout System
• 2.1. Sample Detector Housing
• 3. Experimental Details

"In chemistry, speciation refers to the distribution of an element amongst chemical species in a system. The five chapters of this book each bring a unique perspective on this type of speciation as it pertains to marine biota, x-ray fluorescence spectroscopy, and other areas of interest. Chapter One investigates the bioaccumulation of cadmium, a toxic heavy metal, in marine biota in the Egyptian coastal zones. Chapter Two scrutinizes the applications of energy and wavelength dispersive spectroscopic techniques in various materials. Chapter Three explains the phenomenon of thermoluminescence and the effect of varying readout heating rates on the dosimetric properties of TLD-100 (LiF: Mg, Ti) irradiated with 6 MV X-ray. Chapter Four focuses on the applications of different X-ray spectroscopy techniques and their use in the elemental analysis of water, coal, fly ash, and fertilizer samples. Finally, Chapter Five describes how to select the best speciation model from studies based on potentiometric measurements"-- Provided by publisher.

• Synopses of Explosion Incidents
• Explosion in a Closed Vessel
• Explosion in a Vented Vessel
• Accumulation of a Flammable Mixture in an Enclosure
• Dimensionless Analysis
• Vapor Cloud Explosions
• Dust Flames and Dust Explosions
• Other Explosion Protection Methods
• Appendix A: A Review of Chemistry and Thermodynamics
• Appendix B: Mathematica Code for Solved Examples

• MALDI and Trace Metal Analysis in Age Related Macular Degeneration
• HistoSnap: a novel software tool to extract m/z-specific images from large MSHC datasets
• Spatially resolved quantitation of drug in skin equivalents using Mass Spectrometry Imaging (MSI)
• Update DESI Mass Spectrometry Imaging (MSI)
• Update Liquid Extraction Surface Analysis Mass Spectrometry Imaging of Denatured Intact Proteins
• MALDI MS imaging of cucumbers
• The adaptation of the QV600 LLI Milli-Fluidics System to house ex vivo gastrointestinal tissue suitable for drug absorption and permeation studies, utilising MALDI-MSI and LC-MS/MS
• Ambient Mass Spectrometry Imaging by Water-Assisted Laser Desorption Ionization For Ex Vivo And In Vivo Applications
• Cytological cytospin preparation for the spatial proteomics analysis of thyroid nodules using MALDI-MSI
• Matrix effects free imaging of thin tissue sections using pneumatically assisted nano-DESI MSI
• Laser Ablation Inductively Coupled Plasma Mass Spectrometry Imaging of Plant Materials
• Sample Preparation for Metabolite Detection in Mass Spectrometry Imaging
• Multimodal Mass Spectrometry Imaging of an Aggregated 3D Cell Culture Model
• Visualization of Small Intact Proteins in Breast Cancer FFPE tissue
• Negative Ion-mode N-glycan Mass Spectrometry Imaging by MALDI-2-TOF-MS
• MS1-based data analysis approaches for FFPE tissue imaging of endogenous peptide ions by mass spectrometry histochemistry (MSHC)
• Mass Spectrometry Imaging: The Next Five Years

This second edition details new and updated chapters on key methodologies and breakthroughs in the mass spectrometry imaging (MSI) field. Chapters guide readers through nano-Desorption Electrospray Ionisation (nDESI), Matrix Assisted Laser Desorption Ionisation-2 (MALDI-2), Laser Ablation - Inductively Coupled Plasma-Mass Spectrometry (LA-ICP-MS) , Imaging Mass Cytometry (IMC) with a variety of diverse samples including eye tissue, crop analysis, 3D cell culture models, and counterfeit goods analysis. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary materials and reagents, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Imaging Mass Spectrometry: Methods and Protocols, Second Edition aims to be a useful and practical guide to new researchers and experts looking to expand their knowledge.

This book is designed to develop important practical skills for chemistry majors interested in synthetic chemistry. It will serve to teach students proper techniques for the preparation and handling of a variety of inorganic and coordination compounds. It shows them how to conduct thermal decomposition reactions; prepare moderately air-sensitive and moisture-sensitive compounds; and characterise obtained metal complexes using a variety of physical methods. This volume is well-illustrated with colour photos, schemes and figures that allow safe, step-by-step work on assigned laboratory experimen.

• Preface
• Introduction
• Chapter 1 - A Brief History of Organic Elemental Analysis
• Chapter 2 - Nitrogen Compounds
• Chapter 3 - The Kjeldahl Method
• Chapter 4 - Nitrogen Conversion Factors
• Chapter 5 - Reference Materials for the Kjeldahl Method
• Chapter 6 - The Advancement of Kjeldahl Equipment
• Chapter 7 - Reviews of the Kjeldahl Method
• Appendix
• Production and Purification of a Catalytic Mixture
• Bibliography

This book provides a comprehensive survey of the Kjeldahl method and its modifications. It covers all relevant topics, including sample digestion and its variables, distillation and determination of ammonia, equipment development, and concludes with a review of the literature published on the method. Since its introduction in 1883, the Kjeldahl method has been an essential analytical tool for nitrogen determination in research, academic and industrial laboratories. This makes the history of the Kjeldahl method of outstanding relevance to graduate students, postgraduate students, researchers, teachers, and laboratory staff in the fields of analytical chemistry, food/feed analysis, animal/human nutrition, soil/water analysis, and so forth. "This method has probably been applied in one modification or another to every possible form of nitrogen, and in perhaps more laboratories than almost any other single type of analytical method" (Kirk, 1950)

• Intro
• Life Science, Materials and Applied Chemistry
• Preface
• Table of Contents
• Chapter 1: Environmental Chemistry
• Greener Procedure of Dithizone Immobilization on Coal Bottom Ash for Heavy Metal Adsorbent: Synthesis Optimization and Characterization
• Immobilization of Dithizone on Coal Fly Ash in Alkaline Medium as Adsorbent of Cd(II) Ion
• Modification of Coal Fly Ash with Dithizone for Adsorption of Ni(II) Metal Ion
• Citric and Tartaric Acids Effect on Zn2+ Desorption in the Soil around Textile Industry Area-Yogyakarta

• Synthesis of Polymer-Derived Carbon for Ibuprofen Removal from Simulated Wastewater
• Hydrocracking of LDPE Plastic Wastes into Liquid Fuel by Natural Zeolite Supported Nickel Metal
• Adsorption of Coomassie Brilliant Blue by Alginate-Chitosan Nanoparticles
• Chapter 2: Agricultural Chemistry
• Synthesis Bioplastic Fertilizer of Carboxymethyl Cellulose/N-P-K/Zeolite Using Twin-Screw Extruder as a Model Slow-Release
• The Effect of Polyurethane Multilayer Coating on Nitrogen Release from Controlled Release Fertilizer

• Kinetics Study of Chicken Breast Meat (Pectoralis major) Color Changes Measured Using the TCS 3200 Color Sensor during Storage at Room Temperature
• Identification of Toxic Heavy Metals and Trace Elements in Pesticides Used by Shallots (Allium Cepa Var. Aggregatum) Farmers in Brebes District, Indonesia
• Synthesis of Carboxymethyl Cellulose/Bentonite/N-P-K Composite as Slow-Release Fertilizer Model Using Twin-Screw Extruder
• Vis-NIR Spectroscopy and PLS-Da Model for Classification of Arabica and Robusta Roasted Coffee Bean
• Chapter 3: Biomaterials and Pharmaceutical Chemistry

• One-Pot Synthesis and Antioxidant Activity of 4-Phenoxyquinoline Derivative from Clove Leaf Oil
• Synthesis, Characterization and Molecular Docking of New Naphthalene-Based Chalcone and Pyrazoline Compounds
• Molecular Docking Study, Synthesis and Characterization of New Hybrid Anthracene-Thiophene Compounds with Chalcone and Pyridine Scaffolds
• Effect of Titania and Silver Nanoparticles on the Tensile Strength of Cement-Like Mineral Trioxide Aggregate
• Synthesis of White Mineral Trioxide Aggregate (WMTA) Using Silica from Rice Husk Ash and CaCO3 from Limestone

• Designing Derivative Compounds of 4-Chlorophenyloxy N-Alkyl Phosphoramidates as Anti-Cervical Cancer Agents Based on QSAR Model
• Molecular Docking Study for Prediction of Chiral HPLC Separation of Hydroxychloroquine as an Alternative Antiviral of SARS-CoV-2
• Molecular Docking Approach for Prediction of Enantioseparation of Chiral Ibuprofen by α-1-Acid Glycoprotein Column
• Molecular Docking Approach for Prediction of Chromatographic Chiral Separation of Ketorolac Using AGP Column
• Chapter 4: Materials and Technologies of Chemical Production and Biomass Processing

Selected peer-reviewed extended articles based on abstracts presented at the 7th Symposium of Life Science, Materials and Applied Chemistry (7th ICST_LSMAC, 2021) Aggregated Book.

• Me, myself, I: in the interest of disinterestedness
• Scandal, slander, and science: surviving 1911
• The gift(s) that kept on giving: circulating radium and Curie
• Intellectuals of the world, unite! Curie and the League of Nations
• Epilogue.

In many ways, Marie Curie represents modern science. Her considerable lifetime achievements--the first woman to be awarded a Nobel Prize, the only woman to be awarded the Prize in two fields, and the only person to be awarded Nobel Prizes in multiple sciences--are studied by schoolchildren across the world. When, in 2009, the New Scientist carried out a poll for the "Most Inspirational Female Scientist of All Time, " the result was a foregone conclusion: Marie Curie trounced her closest runner-up, Rosalind Franklin, winning double the number of Franklin's votes. She is a role model to women embarking on a career in science, the pride of two nations--Poland and France--and, not least of all, a European Union brand for excellence in science. Making Marie Curie explores what went into the creation of this icon of science. It is not a traditional biography, or one that attempts to uncover the "real" Marie Curie. Rather, Eva Hemmungs Wirtén, by tracing a career that spans two centuries and a world war, provides an innovative and historically grounded account of how modern science emerges in tandem with celebrity culture under the influence of intellectual property in a dawning age of information. She explores the emergence of the Curie persona, the information culture of the period that shaped its development, and the strategies Curie used to manage and exploit her intellectual property. How did one create and maintain for oneself the persona of scientist at the beginning of the twentieth century? What special conditions bore upon scientific women, and on married women in particular? How was French identity claimed, established, and subverted? How, and with what consequences, was a scientific reputation secured? In its exploration of these questions and many more, Making Marie Curie provides a composite picture not only of the making of Marie Curie, but the making of modern science itself.

"This book includes three chapters that discuss the analytical tool called mass spectrometry, which is used to measure the mass-to-charge ratio of ions. Chapter One describes the use of mass spectrometry in the determination of volatile organic compounds in natural matrices and in the characterization of wood extractives. Chapter Two summarizes the investigations by tandem mass spectrometry analysis in biodegradable polymers and the information achieved. Chapter Three discusses the most famous types of commercial Orbitrap analyzers, including LTQ Orbitrap, Orbitrap Elite, Q Exactive Orbitrap, and Orbitrap Fusion"-- Provided by publisher.

• PARAMAGNETIC COMPLEXES IN HIGHRESOLUTION NMR SPECTROSCOPY; PARAMAGNETIC COMPLEXES IN HIGHRESOLUTION NMR SPECTROSCOPY; Library of Congress Cataloging-in-Publication Data; CONTENTS; PREFACE; Chapter 1:APPLICATION OF NMR SPECTRA OFPARAMAGNETIC SYSTEMS FOR STRUCTURALSTUDIES OF ORGANIC LIGANDS; 1
• .1. Nature of Hyperfine Contact Coupling in Paramagnetic Complexes; 1
• .2. STUDY OF SPATIAL STRUCTURE OF ORGANIC COMPOUNDS; Chapter 2:METHOD OF PARAMAGNETIC ADDITIVES; 2
• .1. THEORY OF THE METHOD; 2
• .2. PARAMAGNETIC ADDITIVES OF IRON GROUP ELEMENTS; 2
• .3. LANTHANIDE PARAMAGNETIC ADDITIVES.

• 2
• .4. APPLICATION OF PARAMAGNETIC COMPLEXES FOR THE NMRSPECTRA ANALYSISChapter 3:APPLICATION OF COMPLEX FORMATION PROCESSIN STRUCTURAL ST; 3
• .1. SPATIAL STRUCTURE OF 1-VINYLIMIDAZOLE; 3
• .2. COMPLEXING ABILITY AND STRUCTURE OFSI-SUBSTITUTED SILATRANES; 3
• .3. STRUCTURE OF METHYL THIENYL KETONE OXIME STUDIEDBY PARAMAGNETIC ADDITIVES METHOD; 3
• .4. PECULIARITIES OF MOLECULAR STRUCTURE OF NICKELPARAMAGNETIC COMPLEXES WITH NITROXYL RADICALS; 3
• .5. PECULIARITIES OF INTRAMOLECULAR EXCHANGE ANDVALENCE TAUTOMERISM IN METAL SEMI-QUINOLATES; CONCLUSION; REFERENCES; Blank Page; INDEX.

The monograph covers theoretical aspects of the method based on the analysis of NMR spectra transformed by electron-nuclear or hyperfine coupling, and provides examples of its practical application for the solution of different tasks related to structure and intramolecular dynamics of multi-electron systems. The fundamentals of NMR theory in paramagnetic systems were formulated by Blombergen, McConnell, Solomon, Berkheyn and other researchers. However, wide application of HFC specifics for the solution of diverse chemical tasks was triggered later, after the development of a method for analysi.

Molecular structure is something taken for granted by chemists. Together with elements, atoms and bonds, it is the basis for talking about organic chemistry. Given molecular structure, chemists are engaged in designing molecules and performing chemical syntheses of a variety of compounds. The structure-activity relationship in drug research is an illuminating example. However, of course, nobody has ever seen molecular structure. Molecules are too small to see. Moreover, molecular structure cannot be derived a priori from fundamental principles of quantum mechanics. This book explores why this.

• Part I - Theoretical conceptions
• Fundamentals of mathematical modeling of chemicals through QSPR/QSAR
• Molecular descriptors in QSPR/QSAR modeling
• Application of SMILES to cheminformatics and generation of optimum SMILES descriptors using CORAL software
• Part II - SMILES based descriptors
• All SMILES Variational Autoencoder for Molecular Property Prediction and Optimization
• SMILES based bioactivity descriptors to model the anti-Dengue virus activity: A case study
• Part III - SMILES for QSPR/QSAR with optimal descriptors
• QSPR models for prediction of redox potentials using optimal descriptors
• Building up QSPR for polymers endpoints by using SMILES-based optimal descriptors
• Part IV - Quasi-SMILES for QSPR/QSAR
• Quasi-SMILES based QSPR/QSAR modeling
• Quasi-SMILES Based Mathematical Model for the Prediction of Percolation Threshold for Conductive Polymer Composites
• On the possibility to build up the QSAR model of different kinds of inhibitory activity for a large list of Human Intestinal Transporter using quasi-SMILES
• Quasi-SMILES as a tool for peptide QSAR modelling
• Part V - SMILES and quasi-SMILES for QSPR/QSAR
• SMILES and quasi-SMILES descriptors in QSAR/QSPR modeling of diverse materials properties in safety and environment application
• SMILES and quasi-SMILES in QSAR Modeling for Prediction of Physicochemical and Biochemical Properties
• Part VI - Possible ways of nano-QSPR/nano-QSAR evolution
• The CORAL software as a tool to develop models for nanomaterials endpoints
• Employing Quasi-SMILES notation in development of nano-QSPR models for nanofluids
• Part VII - Possible ways of QSPR/QSAR evolution in the future
• On complementary approaches of assessing the predictive potential of QSPR/QSAR-models
• CORAL: Predictions of Quality of Rice based on Retention index using a combination of Correlation intensity index and Consensus modelling

This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure. In contrast to traditional SMILES, quasi-SMILES is a sequence of special symbols-codes that reflect molecular features and codes of experimental conditions. SMILES and quasi-SMILES serve as a basis to develop QSPR/QSAR as well Nano-QSPR/QSAR via the Monte Carlo calculation that provides the so-called optimal descriptors for QSPR/QSAR models. The book presents a reliable technology for developing Nano-QSPR/QSAR while it also includes the description of the algorithms of the Monte Carlo optimization. It discusses the theory and practice of the technique of variational authodecoders (VAEs) based on SMILES and analyses in detail the index of ideality of correlation (IIC) and the correlation intensity index (CII) which are new criteria for the predictive potential of the model. The mathematical apparatus used is simple so that students of relevant specializations can easily follow. This volume is a valuable contribution to the field and will be of great interest to developers of models of physicochemical properties and biological activity, chemical technologists, and toxicologists involved in the area of drug design

• 1. Introduction
• 2.Sc-M-B Ternary Compounds
• 3.R-Ti-B and Ti-M-B Compounds
• 4.R-V-B Compounds
• 5.R-Cr-B Compounds
• 6.R-Mn-B Compounds
• 7.R-Fe-B Compounds
• 8.R-Co-B Compounds
• 9. R-Ni-B Compounds

This book presents advances in the field of rare-earth (R) – transition metal (M) – boron compounds with extensive references. Since titanium and scandium do not form compounds with rare-earths, the Sc/Ti-M-B series are additionally presented. In each chapter the crystal structures, the complex physical properties as determined from neutron diffraction, magnetic measurements, resonance studies, transport properties and band structure calculations are critical analyzed. The models used in describing the experimental evidence are also presented. Tables with the main properties of the R-M-B compounds are given and representative data are illustrated in figures. In this way, the book provides state-of-the art knowledge and a valuable analysis of up-to-date results in the field. The technical applications, as permanent magnets, thermoelectric and magnetocaloric devices, hydrogen storage are also highlighted along with the authors insights into future directions in the field. The book is of interest for scientists involved in the development of the field as well as those working in the technical uses of rare-earth compounds

• Introduction
• Different Types of Reducing Agents
• Reduction of Specific Types of Organic Compounds
• Hydrogenolysis
• Enzymatic or Microbial Reduction
• Some Reductions under Benign Conditions

This book discusses some of the reduction agents and processes involved in organic synthesis such as catalytic hydrogenation, homogeneous catalytic hydrogenation, asymmetric catalytic hydrogenations, hydride transfer reagents, dissolving metal reductions, and non-metallic reducing agents. It further covers the topics of photochemical reductions, enzymatic or microbial reduction, reductions of specific type of organic compounds including hydrocarbons, hydrogenolysis, enzymatic or microbial reduction, and some reductions under benign condition. This book is of immense use to undergraduate and postgraduate students of organic chemistry. It is also a useful reference book for researchers involved in organic synthesis

• Danksagung; Table of Contents; List of Abbreviations; Compound Index; 1 Introduction; 2 Results and Discussion; 3 Summary and Outlook; 4 Experimental Information; 5 Supplement; 6 References; 7 Curriculum Vitae.