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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
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 Unavailable At bindery Request
Book
xvi, 575 pages : color illustrations ; 26 cm
Chemistry & ChemEng Library (Swain)
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Chemistry & ChemEng Library (Swain) Status
Stacks
QD453.3 .C655 2013 Unknown
Book
xvi, 509 pages : illustrations ; 29 cm.
Chemistry & ChemEng Library (Swain)
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Stacks
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
Chemistry & ChemEng Library (Swain)
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Chemistry & ChemEng Library (Swain) Status
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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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Chemistry & ChemEng Library (Swain) Status
Stacks
QD453.3 .E54 2013 Unknown
Book
xiv, 461 pages : illustrations ; 24 cm
Chemistry & ChemEng Library (Swain)
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Stacks
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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Chemistry & ChemEng Library (Swain) Status
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.
Chemistry & ChemEng Library (Swain)
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Chemistry & ChemEng Library (Swain) Status
Stacks
QD154 .P75 2013 Unknown
Book
xx, 308 p. : ill. ; 26 cm.
Chemistry & ChemEng Library (Swain)
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Chemistry & ChemEng Library (Swain) Status
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)
Status of items at Chemistry & ChemEng Library (Swain)
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.
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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