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Book
xxv, 1,008 p. : col ill ; 28 cm
Chemistry & ChemEng Library (Swain)
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Request at circulation desk
QD453.3 .A74 2014 Unknown On Reserve 2-hour loan
CHEM-135-01, CHEM-175-01, CHEM-176-01
Course
CHEM-135-01 -- Physical Chemical Principles
Instructor(s)
Pande, Vijay Satyanand
Course
CHEM-175-01 -- Physical Chemistry
Instructor(s)
Markland, Thomas Edward
Course
CHEM-176-01 -- Physical Chemistry Laboratory II
Instructor(s)
Fayer, Michael David
Book
xxiv, 1128, A-58, G-15, PC-2, I-28 p. : color ill. ; 29 cm
  • Chapter 1 Matter, Measurement, and Problem Solving Chapter 2 Atoms and Elements Chapter 3 Molecules, Compounds, and Chemical Equations Chapter 4 Chemical Quantities and Aqueous Reactions Chapter 5 Gases Chapter 6 Thermochemistry Chapter 7 The Quantum-Mechanical Model of the Atom Chapter 8 Periodic Properties of the Elements Chapter 9 Chemical Bonding I: Lewis Theory Chapter 10 Chemical Bonding II: Molecular Shapes, Valence Bond Theory, and Molecular Orbital Theory Chapter 11 Liquids, Solids, and Intermolecular Forces Chapter 12 Solutions Chapter 13 Chemical Kinetics Chapter 14 Chemical Equilibrium Chapter 15 Acids and Bases Chapter 16 Aqueous Ionic Equilibrium Chapter 17 Free Energy and Thermodynamics Chapter 18 Electrochemistry Chapter 19 Radioactivity and Nuclear Chemistry Chapter 20 Organic Chemistry Chapter 21 Biochemistry Chapter 22 Chemistry of the Nonmetals Chapter 23 Metals and Metallurgy Chapter 24 Transition Metals and Coordination Compounds.
  • (source: Nielsen Book Data)
Chemistry: A Molecular Approach, Third Edition is an innovative, pedagogically driven text that explains challenging concepts in a student-oriented manner. Nivaldo Tro creates a rigorous and accessible treatment of general chemistry in the context of relevance and the big picture. Chemistry is presented visually through multi-level images-macroscopic, molecular, and symbolic representations-helping 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 hallmarks of Dr. Tro's problem-solving approach are reinforced through interactive media that provide students with an office-hour type of environment built around worked examples and expanded coverage on the latest developments in chemistry. Pioneering features allow students to sketch their ideas through new problems, and much more.
(source: Nielsen Book Data)
  • Chapter 1 Matter, Measurement, and Problem Solving Chapter 2 Atoms and Elements Chapter 3 Molecules, Compounds, and Chemical Equations Chapter 4 Chemical Quantities and Aqueous Reactions Chapter 5 Gases Chapter 6 Thermochemistry Chapter 7 The Quantum-Mechanical Model of the Atom Chapter 8 Periodic Properties of the Elements Chapter 9 Chemical Bonding I: Lewis Theory Chapter 10 Chemical Bonding II: Molecular Shapes, Valence Bond Theory, and Molecular Orbital Theory Chapter 11 Liquids, Solids, and Intermolecular Forces Chapter 12 Solutions Chapter 13 Chemical Kinetics Chapter 14 Chemical Equilibrium Chapter 15 Acids and Bases Chapter 16 Aqueous Ionic Equilibrium Chapter 17 Free Energy and Thermodynamics Chapter 18 Electrochemistry Chapter 19 Radioactivity and Nuclear Chemistry Chapter 20 Organic Chemistry Chapter 21 Biochemistry Chapter 22 Chemistry of the Nonmetals Chapter 23 Metals and Metallurgy Chapter 24 Transition Metals and Coordination Compounds.
  • (source: Nielsen Book Data)
Chemistry: A Molecular Approach, Third Edition is an innovative, pedagogically driven text that explains challenging concepts in a student-oriented manner. Nivaldo Tro creates a rigorous and accessible treatment of general chemistry in the context of relevance and the big picture. Chemistry is presented visually through multi-level images-macroscopic, molecular, and symbolic representations-helping 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 hallmarks of Dr. Tro's problem-solving approach are reinforced through interactive media that provide students with an office-hour type of environment built around worked examples and expanded coverage on the latest developments in chemistry. Pioneering features allow students to sketch their ideas through new problems, and much more.
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
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Permanent reserve
QD453.3 .T759 2014 Unknown
Book
xviii, 335 pages : illustrations ; 24 cm
Chemistry & ChemEng Library (Swain)
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Stacks
QD453.3 .C63 2014 Unknown
Book
xvii, 128 pages : illustrations ; 18 cm.
  • Matter from the inside
  • Matter from the outside
  • Bridging matter
  • States of matter
  • Changing the state of matter
  • Changing the identity of matter
  • Investigating matter.
  • Matter from the inside
  • Matter from the outside
  • Bridging matter
  • States of matter
  • Changing the state of matter
  • Changing the identity of matter
  • Investigating matter.
Chemistry & ChemEng Library (Swain)
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QD453.3 .A855 2014 Unknown
Book
xvi, 951 pages : illustrations ; 28 cm
  • Introduction and gas laws
  • Kinetic theory of gases
  • The first law of thermodynamics
  • The second law of thermodynamics
  • Gibbs and helmholtz energies and their applications
  • Nonelectrolyte solutions
  • Electrolyte solutions
  • Chemical equilibrium
  • Electrochemistry
  • Quantum mechanics
  • Application of quantum mechanics to spectroscopy
  • Electronic structure of atoms
  • Molecular electronic structure and the chemical bond
  • Electronic spectroscopy and magnetic resonance spectroscopy
  • Chemical kinetics
  • Photochemistry
  • Intermolecular forces
  • The solid state
  • The liquid state
  • Statistical thermodynamics.
  • Introduction and gas laws
  • Kinetic theory of gases
  • The first law of thermodynamics
  • The second law of thermodynamics
  • Gibbs and helmholtz energies and their applications
  • Nonelectrolyte solutions
  • Electrolyte solutions
  • Chemical equilibrium
  • Electrochemistry
  • Quantum mechanics
  • Application of quantum mechanics to spectroscopy
  • Electronic structure of atoms
  • Molecular electronic structure and the chemical bond
  • Electronic spectroscopy and magnetic resonance spectroscopy
  • Chemical kinetics
  • Photochemistry
  • Intermolecular forces
  • The solid state
  • The liquid state
  • Statistical thermodynamics.
Chemistry & ChemEng Library (Swain)
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QD453.3 .C43 2014 Unknown
Book
xvi, 575 pages : color illustrations ; 26 cm
Chemistry & ChemEng Library (Swain)
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QD453.3 .C655 2013 Unknown
Book
xvi, 509 pages : illustrations ; 29 cm.
Chemistry & ChemEng Library (Swain)
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QD462 .P88 2014 Unknown
Book
x, 283 pages : illustrations (some color) ; 25 cm
Chemistry & ChemEng Library (Swain)
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QD476 .S54 2014 Unknown
Book
vi, 729 p. : ill. ; 25 cm
Chemistry & ChemEng Library (Swain)
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QD462 .A85 2014 SUPPL Unknown
Book
xxiii, 591 p. : ill. (some col.) ; 27 cm
  • 1. The properties of gases -- 2. Thermodynamics: the First Law -- 3. Thermodynamics: applications of the First Law -- 4. Thermodynamics: the Second Law -- 5. Physical equilibria: pure substances -- 6. Physical equilibria: the properties of mixtures -- 7. Chemical equilibrium: the principles -- 8. Chemical equilibrium: solutions -- 9. Chemical equilibrium: electrochemistry -- 10. Chemical kinetics: the rates of reactions -- 11. Chemical kinetics: accounting for the rate laws -- 12. Quantum theory -- 13. Quantum chemistry: atomic structure -- 14. Quantum chemistry: the chemical bond -- 15. Molecular interactions -- 16. Macromolecules and aggregates -- 17. Metallic, ionic, and covalent solids -- 18. Solid surfaces -- 19. Spectroscopy: molecular rotations and vibrations -- 20. Spectroscopy: electronic transitions -- 21. Spectroscopy: magnetic resonance -- 22. Statistical thermodynamics -- Resource section.
  • (source: Nielsen Book Data)
Getting to grips with physical chemistry can be a daunting task. With new concepts to understand and a large amount of mathematics to master, it is no wonder that students can sometimes find it overwhelming. Elements of Physical Chemistry has been carefully developed to help readers increase their confidence when using physics and mathematics to answer fundamental questions about the structure of molecules, how chemical reactions take place, and why materials behave the way they do. The content is tightly focussed and well-matched to undergraduate courses, making it easy to find the information needed. Topics are covered in a clear, easy-to-follow style, using everyday examples to help students to visualise concepts and procedures that can otherwise seem very abstract. This edition sees further development of the learning features. These include Chemist's toolkits, which provide a reminder of mathematical techniques and introductory chemistry and physics needed to follow material in the chapters; worked examples providing step-by-step routes through problems; brief illustrations explaining how to use equations to calculate numerical values; and self-tests that allow students to check their understanding. On the accompanying Online Resource Centre, students have access to multiple choice questions and Webcasts, short videos showing, step-by-step, how to solve an exercise. For lecturers, there is a test bank and the figures from the text are available to download.
(source: Nielsen Book Data)
  • 1. The properties of gases -- 2. Thermodynamics: the First Law -- 3. Thermodynamics: applications of the First Law -- 4. Thermodynamics: the Second Law -- 5. Physical equilibria: pure substances -- 6. Physical equilibria: the properties of mixtures -- 7. Chemical equilibrium: the principles -- 8. Chemical equilibrium: solutions -- 9. Chemical equilibrium: electrochemistry -- 10. Chemical kinetics: the rates of reactions -- 11. Chemical kinetics: accounting for the rate laws -- 12. Quantum theory -- 13. Quantum chemistry: atomic structure -- 14. Quantum chemistry: the chemical bond -- 15. Molecular interactions -- 16. Macromolecules and aggregates -- 17. Metallic, ionic, and covalent solids -- 18. Solid surfaces -- 19. Spectroscopy: molecular rotations and vibrations -- 20. Spectroscopy: electronic transitions -- 21. Spectroscopy: magnetic resonance -- 22. Statistical thermodynamics -- Resource section.
  • (source: Nielsen Book Data)
Getting to grips with physical chemistry can be a daunting task. With new concepts to understand and a large amount of mathematics to master, it is no wonder that students can sometimes find it overwhelming. Elements of Physical Chemistry has been carefully developed to help readers increase their confidence when using physics and mathematics to answer fundamental questions about the structure of molecules, how chemical reactions take place, and why materials behave the way they do. The content is tightly focussed and well-matched to undergraduate courses, making it easy to find the information needed. Topics are covered in a clear, easy-to-follow style, using everyday examples to help students to visualise concepts and procedures that can otherwise seem very abstract. This edition sees further development of the learning features. These include Chemist's toolkits, which provide a reminder of mathematical techniques and introductory chemistry and physics needed to follow material in the chapters; worked examples providing step-by-step routes through problems; brief illustrations explaining how to use equations to calculate numerical values; and self-tests that allow students to check their understanding. On the accompanying Online Resource Centre, students have access to multiple choice questions and Webcasts, short videos showing, step-by-step, how to solve an exercise. For lecturers, there is a test bank and the figures from the text are available to download.
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
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Chemistry & ChemEng Library (Swain) Status
Stacks
QD453.3 .A85 2013 Unknown

11. Physical chemistry [2013]

Book
xix, 1,103 p. : col. ill. ; 29 cm.
Engel and Reid's "Physical Chemistry"provides students with a contemporary and accurate overview of physical chemistry while focusing on basic principles that unite the sub-disciplines of the field. The Third Edition continues to emphasize fundamental concepts, while presenting cutting-edge research developments to emphasize the vibrancy of physical chemistry today.
(source: Nielsen Book Data)
Engel and Reid's "Physical Chemistry"provides students with a contemporary and accurate overview of physical chemistry while focusing on basic principles that unite the sub-disciplines of the field. The Third Edition continues to emphasize fundamental concepts, while presenting cutting-edge research developments to emphasize the vibrancy of physical chemistry today.
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
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Stacks
QD453.3 .E54 2013 Unknown
Book
xiv, 461 pages : illustrations ; 24 cm
Chemistry & ChemEng Library (Swain)
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Chemistry & ChemEng Library (Swain) Status
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QD506 .B88 2013 Unknown
Book
xxix, 810, [97] p. : col. ill. ; 29 cm.
  • 1. Matter, Measurement, and Problem Solving 2. Atoms and Elements 3. Molecules, Compounds, and Chemical Equations 4. Chemical Quantities and Aqueous Reactions 5. Gases 6. Thermochemistry 7. The Quantum-Mechanical Model of the Atom 8. Periodic Properties of the Elements 9. Chemical Bonding I: Lewis Theory 10. Chemical Bonding II: Molecular Shapes, Valence Bond Theory, and Molecular Orbital Theory 11. Liquids, Solids, and Intermolecular Forces 12. Solutions 13. Chemical Kinetics 14. Chemical Equilibrium 15. Acids and Bases 16. Aqueous Ionic Equilibrium 17. Free Energy and Thermodynamics 18. Electrochemistry 19. Radioactivity and Nuclear Chemistry 20. Organic Chemistry.
  • (source: Nielsen Book Data)
Adapted from Nivaldo J. Troâ s best-selling general chemistry book, Principles of Chemistry: A Molecular Approach focuses exclusively on the core concepts of general chemistry without sacrificing depth or relevance. Tro's unprecedented two- and three-column problem-solving approach is used throughout to give students sufficient practice in this fundamental skill. A unique integration of macroscopic, molecular, and symbolic illustrations helps students to visualize the various dimensions of chemistry; Troâ s engaging writing style captures studentâ s attention with relevant applications. The Second Edition offers a wealth of new and revised problems, approximately 50 new conceptual connections, an updated art program throughout, and is available with MasteringChemistry�, the most advanced online tutorial and assessment program available. This package contains: Principles of Chemistry: A Molecular Approach, Second Edition .
(source: Nielsen Book Data)
  • 1. Matter, Measurement, and Problem Solving 2. Atoms and Elements 3. Molecules, Compounds, and Chemical Equations 4. Chemical Quantities and Aqueous Reactions 5. Gases 6. Thermochemistry 7. The Quantum-Mechanical Model of the Atom 8. Periodic Properties of the Elements 9. Chemical Bonding I: Lewis Theory 10. Chemical Bonding II: Molecular Shapes, Valence Bond Theory, and Molecular Orbital Theory 11. Liquids, Solids, and Intermolecular Forces 12. Solutions 13. Chemical Kinetics 14. Chemical Equilibrium 15. Acids and Bases 16. Aqueous Ionic Equilibrium 17. Free Energy and Thermodynamics 18. Electrochemistry 19. Radioactivity and Nuclear Chemistry 20. Organic Chemistry.
  • (source: Nielsen Book Data)
Adapted from Nivaldo J. Troâ s best-selling general chemistry book, Principles of Chemistry: A Molecular Approach focuses exclusively on the core concepts of general chemistry without sacrificing depth or relevance. Tro's unprecedented two- and three-column problem-solving approach is used throughout to give students sufficient practice in this fundamental skill. A unique integration of macroscopic, molecular, and symbolic illustrations helps students to visualize the various dimensions of chemistry; Troâ s engaging writing style captures studentâ s attention with relevant applications. The Second Edition offers a wealth of new and revised problems, approximately 50 new conceptual connections, an updated art program throughout, and is available with MasteringChemistry�, the most advanced online tutorial and assessment program available. This package contains: Principles of Chemistry: A Molecular Approach, Second Edition .
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
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Request at circulation desk
QD453.3 .T76 2013 Unknown On Reserve 2-hour loan
CHEM-31B-01, CHEM-31B-01, CHEM-31BC-01
Course
CHEM-31B-01 -- Chemical Principles II
Instructor(s)
Karunadasa, Hemamala Indivari
Course
CHEM-31B-01 -- Chemical Principles II
Instructor(s)
Schwartz Poehlmann, Jennifer Kathleen
Course
CHEM-31BC-01 -- Problem Solving in Science
Instructor(s)
Schwartz Poehlmann, Jennifer Kathleen
Book
xxix, 733 pages, 93 unnumbered pages : color illustrations ; 29 cm.
Chemistry & ChemEng Library (Swain)
Status of items at Chemistry & ChemEng Library (Swain)
Chemistry & ChemEng Library (Swain) Status
Request at circulation desk
QD453.3 .T763 2013 Unknown On Reserve 2-hour loan
QD453.3 .T763 2013 Unknown On Reserve 2-hour loan
CHEM-31B-01, CHEM-31B-01, CHEM-31BC-01
Course
CHEM-31B-01 -- Chemical Principles II
Instructor(s)
Karunadasa, Hemamala Indivari
Course
CHEM-31B-01 -- Chemical Principles II
Instructor(s)
Schwartz Poehlmann, Jennifer Kathleen
Course
CHEM-31BC-01 -- Problem Solving in Science
Instructor(s)
Schwartz Poehlmann, Jennifer Kathleen
Book
ix, 314 p. : ill. ; 25 cm.
  • 1. Atomic and Molecular Electronic States -- 2. Atomic Orbitals -- 3. Hybrid Orbitals -- 4. Molecular Symmetry -- 5. Molecular Geometry and Bonding -- 6. Crystal Field Theory -- 7. Molecular Orbital Theory -- 8. Vibrational Spectroscopy -- 9. Crystal Structure -- Appendices.
  • (source: Nielsen Book Data)
This book consists of over 300 problems (and their solutions) in structural inorganic chemistry at the senior undergraduate and beginning graduate level. The topics covered comprise Atomic and Molecular Electronic States, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, and Crystal Structure. The central theme running through these topics is symmetry, molecular or crystalline. The problems collected in this volume originate in examination papers and take-home assignments that have been part of the teaching of the book's two senior authors' at The Chinese University of Hong Kong over the past four decades. The authors' courses include Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, X-Ray Crystallography, etc. The problems have been tested by generations of students taking these courses.
(source: Nielsen Book Data)
  • 1. Atomic and Molecular Electronic States -- 2. Atomic Orbitals -- 3. Hybrid Orbitals -- 4. Molecular Symmetry -- 5. Molecular Geometry and Bonding -- 6. Crystal Field Theory -- 7. Molecular Orbital Theory -- 8. Vibrational Spectroscopy -- 9. Crystal Structure -- Appendices.
  • (source: Nielsen Book Data)
This book consists of over 300 problems (and their solutions) in structural inorganic chemistry at the senior undergraduate and beginning graduate level. The topics covered comprise Atomic and Molecular Electronic States, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, and Crystal Structure. The central theme running through these topics is symmetry, molecular or crystalline. The problems collected in this volume originate in examination papers and take-home assignments that have been part of the teaching of the book's two senior authors' at The Chinese University of Hong Kong over the past four decades. The authors' courses include Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, X-Ray Crystallography, etc. The problems have been tested by generations of students taking these courses.
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
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QD154 .P75 2013 Unknown
Book
xx, 308 p. : ill. ; 26 cm.
  • Background-- Energy-- The First Principle: Energy is Not Continuous-- Electrons in Atoms-- Chemical Bonding and Molecular Structure-- Atomic and Molecular Spectra-- The Second Principle - The Higher the Fewer-- Chemical Equilibrium-- The States of Matter-- Mixtures and Solutions-- Reaction Rates.
  • (source: Nielsen Book Data)
This elegant book provides a student-friendly introduction to the subject of physical chemistry. It is concise and more compact than standard textbooks on the subject and it emphasises the two important concepts underpinning physical chemistry: quantum mechanics and the second law of thermodynamics. The principles are challenging to students because they both focus on uncertainty and probability. The book explains these fundamental concepts clearly and shows how they offer the key to understanding the wide range of chemical phenomena including atomic and molecular spectra, the structure and properties of solids, liquids and gases, chemical equilibrium, and the rates of chemical reactions.
(source: Nielsen Book Data)
  • Background-- Energy-- The First Principle: Energy is Not Continuous-- Electrons in Atoms-- Chemical Bonding and Molecular Structure-- Atomic and Molecular Spectra-- The Second Principle - The Higher the Fewer-- Chemical Equilibrium-- The States of Matter-- Mixtures and Solutions-- Reaction Rates.
  • (source: Nielsen Book Data)
This elegant book provides a student-friendly introduction to the subject of physical chemistry. It is concise and more compact than standard textbooks on the subject and it emphasises the two important concepts underpinning physical chemistry: quantum mechanics and the second law of thermodynamics. The principles are challenging to students because they both focus on uncertainty and probability. The book explains these fundamental concepts clearly and shows how they offer the key to understanding the wide range of chemical phenomena including atomic and molecular spectra, the structure and properties of solids, liquids and gases, chemical equilibrium, and the rates of chemical reactions.
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
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Stacks
QD453.2 .S65 2012 Unknown
Book
xix, 509 p., [8] p. of plates : ill. (some col.) ; 25 cm.
  • Quantum Theory Introduction Electromagnetic Radiation Electrons Time-Independent Schrodinger Equation Mathematical Background Variation Principle: Linear Expansion Spin Many-Electron Theory Atoms Atomic Units Hydrogen Atom Equation of Motion for Single Electrons Correlation and Multiplet Theory Atoms in Chemistry Molecules Introduction Chemical Bonding Polyatomic Molecules Hueckel Model for Aromatic Hydrocarbons Excited States Nuclear Motion Introduction Separation of Electronic and Nuclear Coordinates Classical Molecular Dynamics Quantization of Vibrations Vibrational Spectra Vibrations in Electronic Spectra PES Crossing Statistical Mechanics Introduction Partition Function and Thermodynamic Properties Internal Energy and Heat Capacity in Gas Phase Chemical Reactions Equilibrium Statistical Mechanics Using Ensembles Nonequilibrium Statistical Mechanics Ions in Crystals and in Solution Introduction Ions in Aqueous Solution Crystals Crystal Field Theory for Transition Metal Ions Ligand Field Theory Time-dependent Quantum Mechanics Introduction Wave Equation Time Dependence as a Perturbation Chemical Kinetics Introduction Rate of Chemical Reactions Integrated Rate Equations Consecutive Reactions Proton Transfer Introduction Hydrogen Bonding Proton Transfer Electron Transfer Reactions Introduction Homogeneous ET Reactions Electrochemistry Marcus Parabolic Model for ET Rate of ET Reactions Electronic Coupling Disproportionation Quantized Nuclear Motion Biological Electron Transfer Introduction The Living System Electron Carriers and Other Functional Groups Biological Electron Transfer Photophysics and Photochemistry Introduction Photophysics Molecular Photophysics Rate Measurements Photochemistry: Mechanisms Photoinduced Electron Transfer Introduction Charge Transfer Transition in Spectra Polarization Energy Intermolecular and Intramolecular PIET Molecular Photovoltaics Excitation Energy Transfer Introduction Excited States of Bichromophores Transition Moments Fluorescence Resonance Energy Transfer Photosynthesis Introduction Molecules of Photosynthesis Antenna Systems Bacterial Reaction Centers Green Plant Photosynthesis Metals and Semiconductors Introduction Free Electron Models and Conductivity Tight-Binding Model Localization-Delocalization Semiconductors Phonons Conductivity by Electron Pairs Introduction Superconductivity Coupling and Correlation in Electron Pair Transfer MV-3 Systems in the State Overlap Region Pair Conductivity in the Ground State Conductivity in Organic Systems Introduction Organic Semiconductors Stacked, Conducting pi Systems Conducting Polymers Electronic Structure of One-Dimensional Crystals Bibliography Appendix Index.
  • (source: Nielsen Book Data)
A full understanding of modern chemistry is impossible without quantum theory. Since the advent of quantum mechanics in 1925, a number of chemical phenomena have been explained, such as electron transfer, excitation energy transfer, and other phenomena in photochemistry and photo-physics. Chemical bonds can now be accurately calculated with the help of a personal computer. Addressing students of theoretical and quantum chemistry and their counterparts in physics, Chemical Physics: Electrons and Excitations introduces chemical physics as a gateway to fields such as photo physics, solid-state physics, and electrochemistry. Offering relevant background in theory and applications, it covers the foundations of quantum mechanics and molecular structure, as well as more specialized topics such as transfer reactions and photochemistry.
(source: Nielsen Book Data)
  • Quantum Theory Introduction Electromagnetic Radiation Electrons Time-Independent Schrodinger Equation Mathematical Background Variation Principle: Linear Expansion Spin Many-Electron Theory Atoms Atomic Units Hydrogen Atom Equation of Motion for Single Electrons Correlation and Multiplet Theory Atoms in Chemistry Molecules Introduction Chemical Bonding Polyatomic Molecules Hueckel Model for Aromatic Hydrocarbons Excited States Nuclear Motion Introduction Separation of Electronic and Nuclear Coordinates Classical Molecular Dynamics Quantization of Vibrations Vibrational Spectra Vibrations in Electronic Spectra PES Crossing Statistical Mechanics Introduction Partition Function and Thermodynamic Properties Internal Energy and Heat Capacity in Gas Phase Chemical Reactions Equilibrium Statistical Mechanics Using Ensembles Nonequilibrium Statistical Mechanics Ions in Crystals and in Solution Introduction Ions in Aqueous Solution Crystals Crystal Field Theory for Transition Metal Ions Ligand Field Theory Time-dependent Quantum Mechanics Introduction Wave Equation Time Dependence as a Perturbation Chemical Kinetics Introduction Rate of Chemical Reactions Integrated Rate Equations Consecutive Reactions Proton Transfer Introduction Hydrogen Bonding Proton Transfer Electron Transfer Reactions Introduction Homogeneous ET Reactions Electrochemistry Marcus Parabolic Model for ET Rate of ET Reactions Electronic Coupling Disproportionation Quantized Nuclear Motion Biological Electron Transfer Introduction The Living System Electron Carriers and Other Functional Groups Biological Electron Transfer Photophysics and Photochemistry Introduction Photophysics Molecular Photophysics Rate Measurements Photochemistry: Mechanisms Photoinduced Electron Transfer Introduction Charge Transfer Transition in Spectra Polarization Energy Intermolecular and Intramolecular PIET Molecular Photovoltaics Excitation Energy Transfer Introduction Excited States of Bichromophores Transition Moments Fluorescence Resonance Energy Transfer Photosynthesis Introduction Molecules of Photosynthesis Antenna Systems Bacterial Reaction Centers Green Plant Photosynthesis Metals and Semiconductors Introduction Free Electron Models and Conductivity Tight-Binding Model Localization-Delocalization Semiconductors Phonons Conductivity by Electron Pairs Introduction Superconductivity Coupling and Correlation in Electron Pair Transfer MV-3 Systems in the State Overlap Region Pair Conductivity in the Ground State Conductivity in Organic Systems Introduction Organic Semiconductors Stacked, Conducting pi Systems Conducting Polymers Electronic Structure of One-Dimensional Crystals Bibliography Appendix Index.
  • (source: Nielsen Book Data)
A full understanding of modern chemistry is impossible without quantum theory. Since the advent of quantum mechanics in 1925, a number of chemical phenomena have been explained, such as electron transfer, excitation energy transfer, and other phenomena in photochemistry and photo-physics. Chemical bonds can now be accurately calculated with the help of a personal computer. Addressing students of theoretical and quantum chemistry and their counterparts in physics, Chemical Physics: Electrons and Excitations introduces chemical physics as a gateway to fields such as photo physics, solid-state physics, and electrochemistry. Offering relevant background in theory and applications, it covers the foundations of quantum mechanics and molecular structure, as well as more specialized topics such as transfer reactions and photochemistry.
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
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Chemistry & ChemEng Library (Swain) Status
Stacks
QD453.3 .L37 2012 Unknown
Book
xxiv, 381 p., [16] p. of plates : ill. (some col.) ; 24 cm.
  • Theoretical Study of the Mechanism behind the Para-Selective Nitration of Toluene in Zeolite H-Beta Amity Andersen, Niranjan Govind, and Lalitha Subramanian Computational Designing of Gradient-Type Catalytic Membrane: Application to the Conversion of Methanol to Ethylene Abhijit Chatterjee and Maya Chatterjee Wetting of Paracetamol Surfaces Studied by DMol3-COSMO Calculations T. Todorova and B. Delley Molecular Dynamic Studies of the Compatibility of Some Cellulose Derivatives with Selected Ionic Liquids Bela Derecskei and Agnes Derecskei-Kovacs Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids Bela Derecskei and Agnes Derecskei-Kovacs Semiempirical Molecular Orbital Study of Freestanding and Fullerene-Encapsulated Mo Nanoclusters James A. Elliott and Yasushi Shibuta Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems George Fitzgerald Density Functional Theory Study of Urea Interaction with Potassium Chloride Surfaces Ajeet Singh and Bishwajit Ganguly Barrier Properties of Small Gas Molecules in Amorphous cis-1,4-Polybutadiene Estimated by Simulation P. Gestoso and M. Meunier On the Negative Poisson's Ratios and Thermal Expansion in Natrolite Joseph N. Grima, Ruben Gatt, Victor Zammit, Reuben Cauchi, and Daphne Attard Structure-Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts Silke Pelzer and Dieter Hofmann Density Functional Theory Computational Study of Phosphine Ligand Dissociation versus Hemilability in a Grubbs-Type Precatalyst Containing a Bidentate Ligand during Alkene Metathesis M. Jordaan and H.C.M. Vosloo Empirical Molecular Modeling of Suspension Stabilization with Polysorbate 80 Jamie T. Konkel and Allan S. Myerson Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases Stanislav R. Stoyanov, Sergey Gusarov, and Andriy Kovalenko Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111) B. Liu, M.T. Lusk, J.F. Ely, A.C.T. van Duin and W.A. Goddard, III Molecular Dynamics Simulations for Drug Dosage Form Development: Thermal and Solubility Characteristics for Hot-Melt Extrusion Martin Maus, Karl G. Wagner, Andreas Kornherr, and Gerhard Zifferer Cobalt Complex Based on Cyclam for Reversible Binding of Nitric Oxide O. Siri, A. Tabard, P. Pullumbi, and R. Guilard Design of Highly Selective Industrial Performance Chemicals: A Molecular Modeling Approach Beena Rai and Pradip Density Functional Theory Calculations of 11B NMR Parameters in Crystalline Borates Sabyasachi Sen Study of Synthesis Gas Conversion to Methane and Methanol over an Mo6P3 Cluster Using Density Functional Theory Sharif F. Zaman and Kevin J. Smith Glass Simulations in the Nuclear Industry Shyam Vyas, Scott L. Owens, and Mark Bankhead Molecular Simulations of In-Plane Stiffness and Shear Modulus of Double-Walled Carbon Nanotubes Q. Wang.
  • (source: Nielsen Book Data)
The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing. Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina. Features * Demonstrates how modeling can solve everyday problems for scientists in industry * Provides a broad overview of theoretical approaches * Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics * Emphasizes the relationship between theory and experiments.
(source: Nielsen Book Data)
  • Theoretical Study of the Mechanism behind the Para-Selective Nitration of Toluene in Zeolite H-Beta Amity Andersen, Niranjan Govind, and Lalitha Subramanian Computational Designing of Gradient-Type Catalytic Membrane: Application to the Conversion of Methanol to Ethylene Abhijit Chatterjee and Maya Chatterjee Wetting of Paracetamol Surfaces Studied by DMol3-COSMO Calculations T. Todorova and B. Delley Molecular Dynamic Studies of the Compatibility of Some Cellulose Derivatives with Selected Ionic Liquids Bela Derecskei and Agnes Derecskei-Kovacs Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids Bela Derecskei and Agnes Derecskei-Kovacs Semiempirical Molecular Orbital Study of Freestanding and Fullerene-Encapsulated Mo Nanoclusters James A. Elliott and Yasushi Shibuta Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems George Fitzgerald Density Functional Theory Study of Urea Interaction with Potassium Chloride Surfaces Ajeet Singh and Bishwajit Ganguly Barrier Properties of Small Gas Molecules in Amorphous cis-1,4-Polybutadiene Estimated by Simulation P. Gestoso and M. Meunier On the Negative Poisson's Ratios and Thermal Expansion in Natrolite Joseph N. Grima, Ruben Gatt, Victor Zammit, Reuben Cauchi, and Daphne Attard Structure-Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts Silke Pelzer and Dieter Hofmann Density Functional Theory Computational Study of Phosphine Ligand Dissociation versus Hemilability in a Grubbs-Type Precatalyst Containing a Bidentate Ligand during Alkene Metathesis M. Jordaan and H.C.M. Vosloo Empirical Molecular Modeling of Suspension Stabilization with Polysorbate 80 Jamie T. Konkel and Allan S. Myerson Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases Stanislav R. Stoyanov, Sergey Gusarov, and Andriy Kovalenko Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111) B. Liu, M.T. Lusk, J.F. Ely, A.C.T. van Duin and W.A. Goddard, III Molecular Dynamics Simulations for Drug Dosage Form Development: Thermal and Solubility Characteristics for Hot-Melt Extrusion Martin Maus, Karl G. Wagner, Andreas Kornherr, and Gerhard Zifferer Cobalt Complex Based on Cyclam for Reversible Binding of Nitric Oxide O. Siri, A. Tabard, P. Pullumbi, and R. Guilard Design of Highly Selective Industrial Performance Chemicals: A Molecular Modeling Approach Beena Rai and Pradip Density Functional Theory Calculations of 11B NMR Parameters in Crystalline Borates Sabyasachi Sen Study of Synthesis Gas Conversion to Methane and Methanol over an Mo6P3 Cluster Using Density Functional Theory Sharif F. Zaman and Kevin J. Smith Glass Simulations in the Nuclear Industry Shyam Vyas, Scott L. Owens, and Mark Bankhead Molecular Simulations of In-Plane Stiffness and Shear Modulus of Double-Walled Carbon Nanotubes Q. Wang.
  • (source: Nielsen Book Data)
The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing. Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina. Features * Demonstrates how modeling can solve everyday problems for scientists in industry * Provides a broad overview of theoretical approaches * Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics * Emphasizes the relationship between theory and experiments.
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
Status of items at Chemistry & ChemEng Library (Swain)
Chemistry & ChemEng Library (Swain) Status
Stacks
QD480 .I53 2012 Unknown
Book
xviii, 363 p. : ill. (some col.) ; 25 cm.
  • Preface XIII List of Contributors XV 1 Molecular Information Processing: from Single Molecules to Supramolecular Systems and Interfaces -- from Algorithms to Devices -- Editorial Introduction 1 Evgeny Katz and Vera Bocharova References 7 2 From Sensors to Molecular Logic: A Journey 11 A. Prasanna de Silva 2.1 Introduction 11 2.2 Designing Luminescent Switching Systems 11 2.3 Converting Sensing/Switching into Logic 13 2.4 Generalizing Logic 15 2.5 Expanding Logic 16 2.6 Utilizing Logic 17 2.7 Bringing in Physical Inputs 20 2.8 Summary and Outlook 21 Acknowledgments 21 References 21 3 Binary Logic with Synthetic Molecular and Supramolecular Species 25 Monica Semeraro, Massimo Baroncini, and Alberto Credi 3.1 Introduction 25 3.2 Combinational Logic Gates and Circuits 27 3.3 Sequential Logic Circuits 41 3.4 Summary and Outlook 48 Acknowledgments 49 References 49 4 Photonically Switched Molecular Logic Devices 53 Joakim Andreasson and Devens Gust 4.1 Introduction 53 4.2 Photochromic Molecules 54 4.3 Photonic Control of Energy and Electron Transfer Reactions 55 4.4 Boolean Logic Gates 61 4.5 Advanced Logic Functions 64 4.6 Conclusion 75 References 76 5 Engineering Luminescent Molecules with Sensing and Logic Capabilities 79 David C. Magri 5.1 Introduction 79 5.2 Engineering Luminescent Molecules 80 5.3 Logic Gates with the Same Modules in Different Arrangements 83 5.4 Consolidating AND Logic 84 5.5 "Lab-on-a-Molecule" Systems 87 5.6 Redox-Fluorescent Logic Gates 90 5.7 Summary and Perspectives 95 References 96 6 Supramolecular Assemblies for Information Processing 99 Catia Parente Carvalho and Uwe Pischel 6.1 Introduction 99 6.2 Recognition of Metal Ion Inputs by Crown Ethers 100 6.3 Hydrogen-Bonded Supramolecular Assemblies as Logic Devices 102 6.4 Molecular Logic Gates with [2]Pseudorotaxane- and [2]Rotaxane-Based Switches 103 6.5 Supramolecular Host-Guest Complexes with Cyclodextrins and Cucurbiturils 110 6.6 Summary 116 Acknowledgments 117 References 117 7 Hybrid Semiconducting Materials: New Perspectives for Molecular-Scale Information Processing 121 Sylwia Gaw&cedil--eda, Remigiusz Kowalik, Przemys l aw Kwolek, Wojciech Macyk, Justyna Mech, Marek Oszajca, Agnieszka Podborska, and Konrad Szaci l owski 7.1 Introduction 121 7.2 Synthesis of Semiconducting Thin Layers and Nanoparticles 122 7.3 Electrochemical Deposition 125 7.4 Organic Semiconductors--toward Hybrid Organic/Inorganic Materials 136 7.5 Mechanisms of Photocurrent Switching Phenomena 142 7.6 Digital Devices Based on PEPS Effect 161 7.7 Concluding Remarks 167 Acknowledgments 168 References 168 8 Toward Arithmetic Circuits in Subexcitable Chemical Media 175 Andrew Adamatzky, Ben De Lacy Costello, and Julian Holley 8.1 Awakening Gates in Chemical Media 175 8.2 Collision-Based Computing 176 8.3 Localizations in Subexcitable BZ Medium 176 8.4 BZ Vesicles 180 8.5 Interaction Between Wave Fragments 181 8.6 Universality and Polymorphism 183 8.7 Binary Adder 186 8.8 Regular and Irregular BZ Disc Networks 193 8.9 Memory Cells with BZ Discs 201 8.10 Conclusion 204 Acknowledgments 204 References 205 9 High-Concentration Chemical Computing Techniques for Solving Hard-To-Solve Problems, and their Relation to Numerical Optimization, Neural Computing, Reasoning under Uncertainty, and Freedom of Choice 209 Vladik Kreinovich and Olac Fuentes 9.1 What are Hard-To-Solve Problems and Why Solving Even One of Them is Important 209 9.2 How Chemical Computing Can Solve a Hard-To-Solve Problem of Propositional Satisfiability 218 9.3 The Resulting Method for Solving Hard Problems is Related to Numerical Optimization, Neural Computing, Reasoning under Uncertainty, and Freedom of Choice 228 Acknowledgments 234 References 234 10 All Kinds of Behavior are Possible in Chemical Kinetics: A Theorem and its Potential Applications to Chemical Computing 237 Vladik Kreinovich 10.1 Introduction 237 10.2 Main Result 239 10.3 Proof 246 Acknowledgments 256 References 257 11 Kabbalistic--Leibnizian Automata for Simulating the Universe 259 Andrew Schumann 11.1 Introduction 259 11.2 Historical Background of Kabbalistic--Leibnizian Automata 259 11.3 Proof-Theoretic Cellular Automata 264 11.4 The Proof-Theoretic Cellular Automaton for Belousov--Zhabotinsky Reaction 268 11.5 The Proof-Theoretic Cellular Automaton for Dynamics of Plasmodium of Physarum polycephalum 271 11.6 Unconventional Computing as a Novel Paradigm in Natural Sciences 276 11.7 Conclusion 278 Acknowledgments 278 References 278 12 Approaches to Control of Noise in Chemical and Biochemical Information and Signal Processing 281 Vladimir Privman 12.1 Introduction 281 12.2 From Chemical Information-Processing Gates to Networks 283 12.3 Noise Handling at the Gate Level and Beyond 286 12.4 Optimization of AND Gates 290 12.5 Networking of Gates 294 12.6 Conclusions and Challenges 296 Acknowledgments 297 References 297 13 Electrochemistry, Emergent Patterns, and Inorganic Intelligent Response 305 Saman Sadeghi and Michael Thompson 13.1 Introduction 305 13.2 Patten Formation in Complex Systems 306 13.3 Intelligent Response and Pattern Formation 308 13.4 Artificial Cognitive Materials 314 13.5 An Intelligent Electrochemical Platform 315 13.6 From Chemistry to Brain Dynamics 321 13.7 Final Remarks 327 References 328 14 Electrode Interfaces Switchable by Physical and Chemical Signals Operating as a Platform for Information Processing 333 Evgeny Katz 14.1 Introduction 333 14.2 Light-Switchable Modified Electrodes Based on Photoisomerizable Materials 334 14.3 Magnetoswitchable Electrodes Utilizing Functionalized Magnetic Nanoparticles or Nanowires 336 14.4 Potential-Switchable Modified Electrodes Based on Electrochemical Transformations of Functional Interfaces 339 14.5 Chemically/Biochemically Switchable Electrodes and Their Coupling with Biomolecular Computing Systems 343 14.6 Summary and Outlook 350 Acknowledgments 351 References 352 15 Conclusions and Perspectives 355 Evgeny Katz References 357 Index 359.
  • (source: Nielsen Book Data)
Edited by a renowned and much cited chemist, this book covers the whole span of molecular computers that are based on non-biological systems. The contributions by all the major scientists in the field provide an excellent overview of the latest developments in this rapidly expanding area. A must-have for all researchers working on this very hot topic. Perfectly complements Biomolecular Information Processing, also by Prof. Katz, and available as a two-volume set.
(source: Nielsen Book Data)
  • Preface XIII List of Contributors XV 1 Molecular Information Processing: from Single Molecules to Supramolecular Systems and Interfaces -- from Algorithms to Devices -- Editorial Introduction 1 Evgeny Katz and Vera Bocharova References 7 2 From Sensors to Molecular Logic: A Journey 11 A. Prasanna de Silva 2.1 Introduction 11 2.2 Designing Luminescent Switching Systems 11 2.3 Converting Sensing/Switching into Logic 13 2.4 Generalizing Logic 15 2.5 Expanding Logic 16 2.6 Utilizing Logic 17 2.7 Bringing in Physical Inputs 20 2.8 Summary and Outlook 21 Acknowledgments 21 References 21 3 Binary Logic with Synthetic Molecular and Supramolecular Species 25 Monica Semeraro, Massimo Baroncini, and Alberto Credi 3.1 Introduction 25 3.2 Combinational Logic Gates and Circuits 27 3.3 Sequential Logic Circuits 41 3.4 Summary and Outlook 48 Acknowledgments 49 References 49 4 Photonically Switched Molecular Logic Devices 53 Joakim Andreasson and Devens Gust 4.1 Introduction 53 4.2 Photochromic Molecules 54 4.3 Photonic Control of Energy and Electron Transfer Reactions 55 4.4 Boolean Logic Gates 61 4.5 Advanced Logic Functions 64 4.6 Conclusion 75 References 76 5 Engineering Luminescent Molecules with Sensing and Logic Capabilities 79 David C. Magri 5.1 Introduction 79 5.2 Engineering Luminescent Molecules 80 5.3 Logic Gates with the Same Modules in Different Arrangements 83 5.4 Consolidating AND Logic 84 5.5 "Lab-on-a-Molecule" Systems 87 5.6 Redox-Fluorescent Logic Gates 90 5.7 Summary and Perspectives 95 References 96 6 Supramolecular Assemblies for Information Processing 99 Catia Parente Carvalho and Uwe Pischel 6.1 Introduction 99 6.2 Recognition of Metal Ion Inputs by Crown Ethers 100 6.3 Hydrogen-Bonded Supramolecular Assemblies as Logic Devices 102 6.4 Molecular Logic Gates with [2]Pseudorotaxane- and [2]Rotaxane-Based Switches 103 6.5 Supramolecular Host-Guest Complexes with Cyclodextrins and Cucurbiturils 110 6.6 Summary 116 Acknowledgments 117 References 117 7 Hybrid Semiconducting Materials: New Perspectives for Molecular-Scale Information Processing 121 Sylwia Gaw&cedil--eda, Remigiusz Kowalik, Przemys l aw Kwolek, Wojciech Macyk, Justyna Mech, Marek Oszajca, Agnieszka Podborska, and Konrad Szaci l owski 7.1 Introduction 121 7.2 Synthesis of Semiconducting Thin Layers and Nanoparticles 122 7.3 Electrochemical Deposition 125 7.4 Organic Semiconductors--toward Hybrid Organic/Inorganic Materials 136 7.5 Mechanisms of Photocurrent Switching Phenomena 142 7.6 Digital Devices Based on PEPS Effect 161 7.7 Concluding Remarks 167 Acknowledgments 168 References 168 8 Toward Arithmetic Circuits in Subexcitable Chemical Media 175 Andrew Adamatzky, Ben De Lacy Costello, and Julian Holley 8.1 Awakening Gates in Chemical Media 175 8.2 Collision-Based Computing 176 8.3 Localizations in Subexcitable BZ Medium 176 8.4 BZ Vesicles 180 8.5 Interaction Between Wave Fragments 181 8.6 Universality and Polymorphism 183 8.7 Binary Adder 186 8.8 Regular and Irregular BZ Disc Networks 193 8.9 Memory Cells with BZ Discs 201 8.10 Conclusion 204 Acknowledgments 204 References 205 9 High-Concentration Chemical Computing Techniques for Solving Hard-To-Solve Problems, and their Relation to Numerical Optimization, Neural Computing, Reasoning under Uncertainty, and Freedom of Choice 209 Vladik Kreinovich and Olac Fuentes 9.1 What are Hard-To-Solve Problems and Why Solving Even One of Them is Important 209 9.2 How Chemical Computing Can Solve a Hard-To-Solve Problem of Propositional Satisfiability 218 9.3 The Resulting Method for Solving Hard Problems is Related to Numerical Optimization, Neural Computing, Reasoning under Uncertainty, and Freedom of Choice 228 Acknowledgments 234 References 234 10 All Kinds of Behavior are Possible in Chemical Kinetics: A Theorem and its Potential Applications to Chemical Computing 237 Vladik Kreinovich 10.1 Introduction 237 10.2 Main Result 239 10.3 Proof 246 Acknowledgments 256 References 257 11 Kabbalistic--Leibnizian Automata for Simulating the Universe 259 Andrew Schumann 11.1 Introduction 259 11.2 Historical Background of Kabbalistic--Leibnizian Automata 259 11.3 Proof-Theoretic Cellular Automata 264 11.4 The Proof-Theoretic Cellular Automaton for Belousov--Zhabotinsky Reaction 268 11.5 The Proof-Theoretic Cellular Automaton for Dynamics of Plasmodium of Physarum polycephalum 271 11.6 Unconventional Computing as a Novel Paradigm in Natural Sciences 276 11.7 Conclusion 278 Acknowledgments 278 References 278 12 Approaches to Control of Noise in Chemical and Biochemical Information and Signal Processing 281 Vladimir Privman 12.1 Introduction 281 12.2 From Chemical Information-Processing Gates to Networks 283 12.3 Noise Handling at the Gate Level and Beyond 286 12.4 Optimization of AND Gates 290 12.5 Networking of Gates 294 12.6 Conclusions and Challenges 296 Acknowledgments 297 References 297 13 Electrochemistry, Emergent Patterns, and Inorganic Intelligent Response 305 Saman Sadeghi and Michael Thompson 13.1 Introduction 305 13.2 Patten Formation in Complex Systems 306 13.3 Intelligent Response and Pattern Formation 308 13.4 Artificial Cognitive Materials 314 13.5 An Intelligent Electrochemical Platform 315 13.6 From Chemistry to Brain Dynamics 321 13.7 Final Remarks 327 References 328 14 Electrode Interfaces Switchable by Physical and Chemical Signals Operating as a Platform for Information Processing 333 Evgeny Katz 14.1 Introduction 333 14.2 Light-Switchable Modified Electrodes Based on Photoisomerizable Materials 334 14.3 Magnetoswitchable Electrodes Utilizing Functionalized Magnetic Nanoparticles or Nanowires 336 14.4 Potential-Switchable Modified Electrodes Based on Electrochemical Transformations of Functional Interfaces 339 14.5 Chemically/Biochemically Switchable Electrodes and Their Coupling with Biomolecular Computing Systems 343 14.6 Summary and Outlook 350 Acknowledgments 351 References 352 15 Conclusions and Perspectives 355 Evgeny Katz References 357 Index 359.
  • (source: Nielsen Book Data)
Edited by a renowned and much cited chemist, this book covers the whole span of molecular computers that are based on non-biological systems. The contributions by all the major scientists in the field provide an excellent overview of the latest developments in this rapidly expanding area. A must-have for all researchers working on this very hot topic. Perfectly complements Biomolecular Information Processing, also by Prof. Katz, and available as a two-volume set.
(source: Nielsen Book Data)
dx.doi.org Wiley Online Library
Chemistry & ChemEng Library (Swain)
Status of items at Chemistry & ChemEng Library (Swain)
Chemistry & ChemEng Library (Swain) Status
Stacks
QD455.3 .E4 M65 2012 Unknown
Book
xvi, 293 p. : ill. (chiefly col.) ; 30 cm. + 2 CD-ROMs (4 3/4 in.)
  • Introduction-- Computers for Molecular Modelling-- Software for Molecular Modelling and Computational Chemistry-- Using INTERCHEM for molecular modelling-- Molecular Modelling of Proteins and Nucleic acids-- Essential Information on Crystal Structures-- Solid State Molecular Modelling-- The Source of Archived 3D Chemical Structure Information-- Molecular Modelling and Medicinal Chemistry-- Appendices.
  • (source: Nielsen Book Data)
This book is a practical, easy to use guide for readers with limited experience of molecular modelling. It will provide students at the undergraduate and early postgraduate chemistry level with a similar entry to modelling. The needs of independent readers are catered for by the inclusion of instructions for acquiring and setting up a suitable computer. Unlike many other textbooks in this field, the authors avoid extensive discussion around complex mathematical foundations behind the methods, choosing instead to provide the reader with the choice of methods themselves. To further these aims of the book, compact discs are included that provide a comprehensive suite of modelling software and datasets. The continuing interest of the pharmaceutical industry in molecular modelling in early stage drug design is recognized by the inclusion of chapters Medicinal Chemistry and Drug Discovery. There is a chapter on modelling of the solid state, a subject that is also of importance for pharma, where problems due to polymorphism in the crystalline forms of drugs are often encountered in the later design stages.
(source: Nielsen Book Data)
  • Introduction-- Computers for Molecular Modelling-- Software for Molecular Modelling and Computational Chemistry-- Using INTERCHEM for molecular modelling-- Molecular Modelling of Proteins and Nucleic acids-- Essential Information on Crystal Structures-- Solid State Molecular Modelling-- The Source of Archived 3D Chemical Structure Information-- Molecular Modelling and Medicinal Chemistry-- Appendices.
  • (source: Nielsen Book Data)
This book is a practical, easy to use guide for readers with limited experience of molecular modelling. It will provide students at the undergraduate and early postgraduate chemistry level with a similar entry to modelling. The needs of independent readers are catered for by the inclusion of instructions for acquiring and setting up a suitable computer. Unlike many other textbooks in this field, the authors avoid extensive discussion around complex mathematical foundations behind the methods, choosing instead to provide the reader with the choice of methods themselves. To further these aims of the book, compact discs are included that provide a comprehensive suite of modelling software and datasets. The continuing interest of the pharmaceutical industry in molecular modelling in early stage drug design is recognized by the inclusion of chapters Medicinal Chemistry and Drug Discovery. There is a chapter on modelling of the solid state, a subject that is also of importance for pharma, where problems due to polymorphism in the crystalline forms of drugs are often encountered in the later design stages.
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
Status of items at Chemistry & ChemEng Library (Swain)
Chemistry & ChemEng Library (Swain) Status
Stacks
QD480 .B53 2012 F Unknown

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