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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.