- Book
- 1 online resource (vi, 232 pages) : illustrations (some color).

### 2. Basic concepts in computational physics [2016]

- Book
- 1 online resource (xvi, 409 pages) : illustrations

- Some Basic Remarks
- Part I Deterministic Methods
- Numerical Differentiation
- Numerical Integration
- The KEPLER Problem
- Ordinary Differential Equations
- Initial Value Problems
- The Double Pendulum
- Molecular Dynamics
- Numerics of Ordinary Differential Equations
- Boundary Value Problems
- The One-Dimensional Stationary Heat Equation
- The One-Dimensional Stationary SCHRÖDINGER Equation
- Partial Differential Equations
- Part II Stochastic Methods
- Pseudo Random Number Generators
- Random Sampling Methods
- A Brief Introduction to Monte-Carlo Methods
- The ISING Model
- Some Basics of Stochastic Processes
- The Random Walk and Diffusion Theory
- MARKOV-Chain Monte Carlo and the POTTS Model
- Data Analysis
- Stochastic Optimization
- Appendix: The Two-Body Problem
- Solving Non-Linear Equations. The NEWTON Method
- Numerical Solution of Systems of Equations
- Fast Fourier Transform
- Basics of Probability Theory
- Phase Transitions
- Fractional Integrals and Derivatives in 1D
- Least Squares Fit
- Deterministic Optimization.

- Some Basic Remarks
- Part I Deterministic Methods
- Numerical Differentiation
- Numerical Integration
- The KEPLER Problem
- Ordinary Differential Equations
- Initial Value Problems
- The Double Pendulum
- Molecular Dynamics
- Numerics of Ordinary Differential Equations
- Boundary Value Problems
- The One-Dimensional Stationary Heat Equation
- The One-Dimensional Stationary SCHRÖDINGER Equation
- Partial Differential Equations
- Part II Stochastic Methods
- Pseudo Random Number Generators
- Random Sampling Methods
- A Brief Introduction to Monte-Carlo Methods
- The ISING Model
- Some Basics of Stochastic Processes
- The Random Walk and Diffusion Theory
- MARKOV-Chain Monte Carlo and the POTTS Model
- Data Analysis
- Stochastic Optimization
- Appendix: The Two-Body Problem
- Solving Non-Linear Equations. The NEWTON Method
- Numerical Solution of Systems of Equations
- Fast Fourier Transform
- Basics of Probability Theory
- Phase Transitions
- Fractional Integrals and Derivatives in 1D
- Least Squares Fit
- Deterministic Optimization.

- Book
- 1 online resource (xv, 294 pages) : illustrations (some color).

- Radiation-electron (free electron) elementary interaction.- Scattering of X-rays by distributions of free electrons.- Atoms and molecules.- X-ray absorption.- Low correlated systems: gases and dilute solutions.- Complex systems I: short-range correlations.- Complex systems II: arbitrary long-range correlations.- Crystals.- Application of kinematic diffraction.- Introduction to dynamical diffraction.
- (source: Nielsen Book Data)9783319195537 20160619

(source: Nielsen Book Data)9783319195537 20160619

- Radiation-electron (free electron) elementary interaction.- Scattering of X-rays by distributions of free electrons.- Atoms and molecules.- X-ray absorption.- Low correlated systems: gases and dilute solutions.- Complex systems I: short-range correlations.- Complex systems II: arbitrary long-range correlations.- Crystals.- Application of kinematic diffraction.- Introduction to dynamical diffraction.
- (source: Nielsen Book Data)9783319195537 20160619

(source: Nielsen Book Data)9783319195537 20160619

- Book
- 1 online resource (xvi, 318 p.) : ill. (some col.). Digital: text file; PDF.

- Electron-molecule cross sections and rates involving rotationally, vibrationally and electronically excited states.- Reactivity and relaxation of vibrationally/rotationally excited molecules with open shell atoms.- Formation of vibrationally and rotationally excited molecules during atom recombination on surfaces.- Collisional-radiative models for atomic plasmas.- Collisional-radiative models for molecular plasmas.- Kinetic and Monte Carlo approaches to solve Boltzmann equation for the electron energy distribution functions.- Non-equilibrium plasma kinetics under discharge and post-discharge conditions: coupling problems for low pressure and atmospheric cold plasmas.- Ion transport under strong fields.- PIC (Particle In Cell ) models for low-pressure plasmas.- Negative ion H- for fusion.- Non equilibrium plasma expansion through nozzles.
- (source: Nielsen Book Data)9781441981844 20160619

(source: Nielsen Book Data)9781441981844 20160619

- Electron-molecule cross sections and rates involving rotationally, vibrationally and electronically excited states.- Reactivity and relaxation of vibrationally/rotationally excited molecules with open shell atoms.- Formation of vibrationally and rotationally excited molecules during atom recombination on surfaces.- Collisional-radiative models for atomic plasmas.- Collisional-radiative models for molecular plasmas.- Kinetic and Monte Carlo approaches to solve Boltzmann equation for the electron energy distribution functions.- Non-equilibrium plasma kinetics under discharge and post-discharge conditions: coupling problems for low pressure and atmospheric cold plasmas.- Ion transport under strong fields.- PIC (Particle In Cell ) models for low-pressure plasmas.- Negative ion H- for fusion.- Non equilibrium plasma expansion through nozzles.
- (source: Nielsen Book Data)9781441981844 20160619

(source: Nielsen Book Data)9781441981844 20160619

- Book
- 1 online resource : illustrations.

- The Second Order Ehrenfest Method A Practical CASSCF Approach to Coupled Electron-Nuclear Dynamics.- Anchoring the Potential Energy Surface for the Br + H2O --> HBr + OH Reaction.-Isaiah Shavitt - Computational Chemistry Pioneer.-Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method.-Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.-Theoretical Studies of the Excited States of p-Cyanophenylalanine and Comparisons with the Natural Amino Acids Phenylalanine and Tyrosine.-Singlet-Triplet Separations of Di-radicals Treated by the DEA/DIP-EOM-CCSD Methods.- Performance of Density Functionals for Computation of Core Electron Binding Energies in First-row Hydrides and Glycine.- Why Edge Inversion? Theoretical Characterization of the Bonding in the Transition States for Inversion in FnNH(3-n) and FnPH(3-n) (n=0-3).-Wave Function Analysis with Shavitt Graph Density in the Graphically Contracted Function Method.- Aspects of Size-extensivity in Unitary Group Adapted Multi-Reference Coupled Cluster Theories:The Role of Cumulant Decomposition of Spin-free Reduced Density Matrices.- Biconfluent Heun equation in quantum chemistry: Harmonium and related systems.-Spin-Orbit DFT with Analytic Gradients and Applications to Heavy Element Compounds.-Construction of complex STO-NG basis sets by the method of least squares and their applications.-Massively Parallel Spin-Orbit Configuration Interaction.-A comparison of singlet and triplet states for one- and two- dimensional graphene nanoribbons using multireference theory.-Atomic Three- and Four-Body Recurrence Formulas and Related Summations.-Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole:(H2O)1-5 clusters in the gas phase.-Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories.-SDS: The 'static-dynamic-static' framework for strongly correlated electrons.-Trihalide cations MF3+, MCl3+ and MBr3+ , M=B, Al, Ga: Pseudo Jahn-Teller coupling, electronic spectra, and ionization potentials of MX3.-Finite-temperature full configuration interaction.-Mechanisms of f-f Hypersensitive Transition Intensities of Lanthanide Trihalide Molecules: A Spin-Orbit Configuration Interaction Study.-Loss of a C2Hn fragment from pyrene and circumcoronene.- Quantum chemical characterization of the X('A ), a(^3B ), A('B ) and B(2'A ) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne.-A Hirshfeld interpretation of the charge, spin distribution and polarity of the dipole moment of the open shell (triplet sigma minus) phosphorous halides:PF and PCl.-Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature.- Anomeric Effects in Fluoro and Trifluoromethyl Piperidines: A Computational Study of Conformational Preferences and Hydration.-The Wuppertal Multireference Configuration Interaction (MRD-CI) Program System.-sigma-sigma and sigma-pi Pnicogen Bonds in Complexes H XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH , and H.-Unitary group approach to the many-electron correlation problem: Spin-dependent operators.
- (source: Nielsen Book Data)9783662481479 20160619

(source: Nielsen Book Data)9783662481479 20160619

- The Second Order Ehrenfest Method A Practical CASSCF Approach to Coupled Electron-Nuclear Dynamics.- Anchoring the Potential Energy Surface for the Br + H2O --> HBr + OH Reaction.-Isaiah Shavitt - Computational Chemistry Pioneer.-Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method.-Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.-Theoretical Studies of the Excited States of p-Cyanophenylalanine and Comparisons with the Natural Amino Acids Phenylalanine and Tyrosine.-Singlet-Triplet Separations of Di-radicals Treated by the DEA/DIP-EOM-CCSD Methods.- Performance of Density Functionals for Computation of Core Electron Binding Energies in First-row Hydrides and Glycine.- Why Edge Inversion? Theoretical Characterization of the Bonding in the Transition States for Inversion in FnNH(3-n) and FnPH(3-n) (n=0-3).-Wave Function Analysis with Shavitt Graph Density in the Graphically Contracted Function Method.- Aspects of Size-extensivity in Unitary Group Adapted Multi-Reference Coupled Cluster Theories:The Role of Cumulant Decomposition of Spin-free Reduced Density Matrices.- Biconfluent Heun equation in quantum chemistry: Harmonium and related systems.-Spin-Orbit DFT with Analytic Gradients and Applications to Heavy Element Compounds.-Construction of complex STO-NG basis sets by the method of least squares and their applications.-Massively Parallel Spin-Orbit Configuration Interaction.-A comparison of singlet and triplet states for one- and two- dimensional graphene nanoribbons using multireference theory.-Atomic Three- and Four-Body Recurrence Formulas and Related Summations.-Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole:(H2O)1-5 clusters in the gas phase.-Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories.-SDS: The 'static-dynamic-static' framework for strongly correlated electrons.-Trihalide cations MF3+, MCl3+ and MBr3+ , M=B, Al, Ga: Pseudo Jahn-Teller coupling, electronic spectra, and ionization potentials of MX3.-Finite-temperature full configuration interaction.-Mechanisms of f-f Hypersensitive Transition Intensities of Lanthanide Trihalide Molecules: A Spin-Orbit Configuration Interaction Study.-Loss of a C2Hn fragment from pyrene and circumcoronene.- Quantum chemical characterization of the X('A ), a(^3B ), A('B ) and B(2'A ) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne.-A Hirshfeld interpretation of the charge, spin distribution and polarity of the dipole moment of the open shell (triplet sigma minus) phosphorous halides:PF and PCl.-Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature.- Anomeric Effects in Fluoro and Trifluoromethyl Piperidines: A Computational Study of Conformational Preferences and Hydration.-The Wuppertal Multireference Configuration Interaction (MRD-CI) Program System.-sigma-sigma and sigma-pi Pnicogen Bonds in Complexes H XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH , and H.-Unitary group approach to the many-electron correlation problem: Spin-dependent operators.
- (source: Nielsen Book Data)9783662481479 20160619

(source: Nielsen Book Data)9783662481479 20160619

### 6. Light-responsive nanostructured systems for applications in nanomedicine [electronic resource] [2016]

- Book
- 1 online resource (x, 263 p.) : ill. (some color). Digital: text file; PDF.

- Nanostructured systems for fluorescence imaging applications.- Luminescent silica nanoparticles for optical imaging.- Gold-based nanomaterials for applications in nanomedicine.- Core-shell polymer nanoparticles for photodynamic therapy of cancer.- Photoactivable surfaces for biomedical applications.- Up-converting nanoparticles for drug delivery.- Quantum dots for biomedical applications.- Engineered nanoconstructs for multimodal phototherapy.
- (source: Nielsen Book Data)9783319229416 20160619

(source: Nielsen Book Data)9783319229416 20160619

- Nanostructured systems for fluorescence imaging applications.- Luminescent silica nanoparticles for optical imaging.- Gold-based nanomaterials for applications in nanomedicine.- Core-shell polymer nanoparticles for photodynamic therapy of cancer.- Photoactivable surfaces for biomedical applications.- Up-converting nanoparticles for drug delivery.- Quantum dots for biomedical applications.- Engineered nanoconstructs for multimodal phototherapy.
- (source: Nielsen Book Data)9783319229416 20160619

(source: Nielsen Book Data)9783319229416 20160619

- Book
- 1 online resource (XXII, 297 p. 127 ill. in color.) : online resource. Digital: text file; PDF.

- Introduction Section I. Propagation of laminar spherical flames Chapter 1. Flame propagation. Theoretical approaches 1. Influence of chemically active additives on flame .velocity of rich H2 + air mixtures 2. Concentration limits of combustion in rich hydrogen-air mixtures in the presence of inhibitors 3. On the nature of an upper concentration limit of flame propagation in an H2 + air mixture References Chapter 2. Flame propagation by spark discharge initiation 4. Influence of inert additives on the time of formation of steady spherical flame front of mixtures of natural gas and isobutylene with oxygen under spark initiation 5. Influence of inert and active additives on the features of initiation and propagation of laminar spherical flames a t atmospheric pressure 6. Numerical investigation of effects of surface recombination and initiation for laminar hydrogen flames at atmospheric pressure 7. Investigation into regularities of lean hydrogen-air mixtures combustion at atmospheric pressure by means of high-speed cinematography References Chapter 3. Ignition and flame propagation in heated vessels 8. Investigation into thermal ignition in chain oxidation of hydrogen, natural gas, and isobutene by means of high-speed color cinematography 9. Investigation into spontaneous ignition of propane-air and n-pentane-air mixtures in heated vessel at atmospheric pressure by means of high-speed color cinematography 10. On the features of the negative temperature coefficient phenomenon in combustion of n-pentane-air mixtures 11. Investigation into spontaneous ignition of hydrogen-air mixtures in a heated reactor at atmospheric pressure by means of high-speed color cinematography References Chapter 4. Some features of kinetic mechanisms of gaseous combustion 12. Initiation of hydrogen flame by a local source 13. Various influence of active chemical additives on hydrogen and hydrocarbons combustion References Section 2. Unsteady gaseous combustion Chapter 1. Instabilities in gaseous combustion 1. Flame propagation regimes at combustion of lean hydrogen-air mixtures in the presence of additives at central spark initiation at atmospheric pressure 2. Cellular combustion at transition of spherical flame front to flat front at initiated ignition of methane-air, methane-oxygen and n-pentane-air mixtures 3. Establishment of some features of propagation of unstable flames by 3D optical spectroscopy and color speed cinematography 4. Acoustic instabi lities in hydrogen-air mixtures in the closed reactor at the central spark initiation References Chapter 2. Flame interaction with obstacles 5. Interaction of spherical flames of hydrogen-air and methane-air mixtures in the closed reactor at the central spark initiation with close-meshed obstacles 6. Interaction of laminar flames of methane-air mixtures with close-meshed spherical and planar obstacles in closed cylindrical reactor at spark discharge initiation 7. Non-steady propagation of single and counter flames in hydrogen-oxygen and natural gas-oxygen mixtures in closed cylindrical vessels at spark initiation in initially motionless gas 8. Penetration of flames of methane-oxygen mixtures through spherical and planar obstacles in closed cylindrical reactor 9. Interaction of laminar flames of natural gas-oxygen mixtures with planar obstacles, diffusers and confu sers References Section 3. Detonation limits in gaseous systems 1. Contemporary approaches to the description of supersonic combustion 2. Influence of an acoustic resonator on flame propagation regimes in spark initiated H2 combustion in cylindrical reactor in the vicinity of the lower detonation limit 3. Influence of small chemical additives on the velocity of detonation wave and the detonation limit in rich hydrogen mixtures References Section 4. The role of disperse phase in combustion processes Chapter 1. Phase formation in combustion and pyrolysis 1. Factors determ ining phase fo rmation in the heterogeneous chain oxidation of dichlorosilane at low pressures 2. Formation of liquid and solid dusty crystals in gas-phase combustion reactions by the example of dichlorosilane oxidation 3. Thermal decomposition of dichlorosilane. Formation of threadlike nanostructures of silicon and silicon carbide by means of the method of chemical vapor deposition References Chapter 2. Features of combustion of coal gas suspensions 4. Features of thermal ignition of coal gas suspensions, containing natural gas and oxygen 5. Thermal ignition of coal powders in the presence of natural gas, oxygen and chemically active ad ditives 6. Investigation into ignition of coal powders in the presence of oxygen and natural gas by means of high-speed cinematography 7. Suppression of ignition of coal powders in the presence of oxygen and natural gas with small additives of vapor of octadecafluorodecahydronaphthalene C10F18 References Final remarks Acknowledgements.
- (source: Nielsen Book Data)9783319259321 20160619

(source: Nielsen Book Data)9783319259321 20160619

- Introduction Section I. Propagation of laminar spherical flames Chapter 1. Flame propagation. Theoretical approaches 1. Influence of chemically active additives on flame .velocity of rich H2 + air mixtures 2. Concentration limits of combustion in rich hydrogen-air mixtures in the presence of inhibitors 3. On the nature of an upper concentration limit of flame propagation in an H2 + air mixture References Chapter 2. Flame propagation by spark discharge initiation 4. Influence of inert additives on the time of formation of steady spherical flame front of mixtures of natural gas and isobutylene with oxygen under spark initiation 5. Influence of inert and active additives on the features of initiation and propagation of laminar spherical flames a t atmospheric pressure 6. Numerical investigation of effects of surface recombination and initiation for laminar hydrogen flames at atmospheric pressure 7. Investigation into regularities of lean hydrogen-air mixtures combustion at atmospheric pressure by means of high-speed cinematography References Chapter 3. Ignition and flame propagation in heated vessels 8. Investigation into thermal ignition in chain oxidation of hydrogen, natural gas, and isobutene by means of high-speed color cinematography 9. Investigation into spontaneous ignition of propane-air and n-pentane-air mixtures in heated vessel at atmospheric pressure by means of high-speed color cinematography 10. On the features of the negative temperature coefficient phenomenon in combustion of n-pentane-air mixtures 11. Investigation into spontaneous ignition of hydrogen-air mixtures in a heated reactor at atmospheric pressure by means of high-speed color cinematography References Chapter 4. Some features of kinetic mechanisms of gaseous combustion 12. Initiation of hydrogen flame by a local source 13. Various influence of active chemical additives on hydrogen and hydrocarbons combustion References Section 2. Unsteady gaseous combustion Chapter 1. Instabilities in gaseous combustion 1. Flame propagation regimes at combustion of lean hydrogen-air mixtures in the presence of additives at central spark initiation at atmospheric pressure 2. Cellular combustion at transition of spherical flame front to flat front at initiated ignition of methane-air, methane-oxygen and n-pentane-air mixtures 3. Establishment of some features of propagation of unstable flames by 3D optical spectroscopy and color speed cinematography 4. Acoustic instabi lities in hydrogen-air mixtures in the closed reactor at the central spark initiation References Chapter 2. Flame interaction with obstacles 5. Interaction of spherical flames of hydrogen-air and methane-air mixtures in the closed reactor at the central spark initiation with close-meshed obstacles 6. Interaction of laminar flames of methane-air mixtures with close-meshed spherical and planar obstacles in closed cylindrical reactor at spark discharge initiation 7. Non-steady propagation of single and counter flames in hydrogen-oxygen and natural gas-oxygen mixtures in closed cylindrical vessels at spark initiation in initially motionless gas 8. Penetration of flames of methane-oxygen mixtures through spherical and planar obstacles in closed cylindrical reactor 9. Interaction of laminar flames of natural gas-oxygen mixtures with planar obstacles, diffusers and confu sers References Section 3. Detonation limits in gaseous systems 1. Contemporary approaches to the description of supersonic combustion 2. Influence of an acoustic resonator on flame propagation regimes in spark initiated H2 combustion in cylindrical reactor in the vicinity of the lower detonation limit 3. Influence of small chemical additives on the velocity of detonation wave and the detonation limit in rich hydrogen mixtures References Section 4. The role of disperse phase in combustion processes Chapter 1. Phase formation in combustion and pyrolysis 1. Factors determ ining phase fo rmation in the heterogeneous chain oxidation of dichlorosilane at low pressures 2. Formation of liquid and solid dusty crystals in gas-phase combustion reactions by the example of dichlorosilane oxidation 3. Thermal decomposition of dichlorosilane. Formation of threadlike nanostructures of silicon and silicon carbide by means of the method of chemical vapor deposition References Chapter 2. Features of combustion of coal gas suspensions 4. Features of thermal ignition of coal gas suspensions, containing natural gas and oxygen 5. Thermal ignition of coal powders in the presence of natural gas, oxygen and chemically active ad ditives 6. Investigation into ignition of coal powders in the presence of oxygen and natural gas by means of high-speed cinematography 7. Suppression of ignition of coal powders in the presence of oxygen and natural gas with small additives of vapor of octadecafluorodecahydronaphthalene C10F18 References Final remarks Acknowledgements.
- (source: Nielsen Book Data)9783319259321 20160619

(source: Nielsen Book Data)9783319259321 20160619

- Book
- 1 online resource (vi, 266 pages) : illustrations (some color).

- From the content: Preface
- Local random phase approximation with projected oscillator orbitals
- Orthogonality-constrained Hartree-Fock and perturbation theory for high-spin open-shell excited states
- On the non-integer number of particles in molecular system domains: treatment and description.-Spin contamination and noncollinearity in general complex Hartree-Fock wave functions.-Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom.-Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transformation.

- From the content: Preface
- Local random phase approximation with projected oscillator orbitals
- Orthogonality-constrained Hartree-Fock and perturbation theory for high-spin open-shell excited states
- On the non-integer number of particles in molecular system domains: treatment and description.-Spin contamination and noncollinearity in general complex Hartree-Fock wave functions.-Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom.-Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transformation.

- Book
- 1 online resource (IX, 234 pages) : illustrations (some color). Digital: text file; PDF.

- Polymeric Hydrogels: A Review of Recent Developments.- Conducting Polymer Hydrogels.-Polysaccharide-Based Natural Hydrogels.- Protein-Based Hydrogels.- Sterculia Gum-Based Hydrogels for Drug Delivery Applications.-Antimicrobial Polymeric Hydrogels.- Bio-Polymer Based Hydrogel for the Decontamination of Organic Waste.-Chitosan and Starch-Based Hydrogels via Graft Copolymerization.
- (source: Nielsen Book Data)9783319253206 20160619

(source: Nielsen Book Data)9783319253206 20160619

- Polymeric Hydrogels: A Review of Recent Developments.- Conducting Polymer Hydrogels.-Polysaccharide-Based Natural Hydrogels.- Protein-Based Hydrogels.- Sterculia Gum-Based Hydrogels for Drug Delivery Applications.-Antimicrobial Polymeric Hydrogels.- Bio-Polymer Based Hydrogel for the Decontamination of Organic Waste.-Chitosan and Starch-Based Hydrogels via Graft Copolymerization.
- (source: Nielsen Book Data)9783319253206 20160619

(source: Nielsen Book Data)9783319253206 20160619

- Book
- 1 online resource (viii, 398 pages).

### 11. Quantal density functional theory [2016]

- Book
- 1 online resource (xix, 413 pages) : illustrations. Digital: text file; PDF.

- Introduction.- Schrodinger Theory from the Perspective of 'Classical' Fields Derived from Quantal Sources.- Quantal Density Functional Theory.- The Hohenberg-Kohn Theorems and Kohn-Sham Density Functional Theory.- Physical Interpretation of Kohn-Sham Density Functional Theory.- Generalization of the Hohenberg-Kohn Theorem to the Presence of a Magnetostatic Field.- Quantal Density Functional Theory in the Presence of a Magnetostatic Field.- Generalization and Physical Interpretation of Runge-Gross Time-Dependent Density Functional Theory.- Hohenberg-Kohn and Percus-Levy-Lieb Proofs of Density Functional Theory.- Quantal Density Functional Theory of the Density Amplitude.- Quantal Density Functional Theory of the Discontinuity in the Electron-Interaction Potential Energy.- Further Insights Derived Via Quantal Density Functional Theory.- Epilogue.
- (source: Nielsen Book Data)9783662498408 20161010

(source: Nielsen Book Data)9783662498408 20161010

- Introduction.- Schrodinger Theory from the Perspective of 'Classical' Fields Derived from Quantal Sources.- Quantal Density Functional Theory.- The Hohenberg-Kohn Theorems and Kohn-Sham Density Functional Theory.- Physical Interpretation of Kohn-Sham Density Functional Theory.- Generalization of the Hohenberg-Kohn Theorem to the Presence of a Magnetostatic Field.- Quantal Density Functional Theory in the Presence of a Magnetostatic Field.- Generalization and Physical Interpretation of Runge-Gross Time-Dependent Density Functional Theory.- Hohenberg-Kohn and Percus-Levy-Lieb Proofs of Density Functional Theory.- Quantal Density Functional Theory of the Density Amplitude.- Quantal Density Functional Theory of the Discontinuity in the Electron-Interaction Potential Energy.- Further Insights Derived Via Quantal Density Functional Theory.- Epilogue.
- (source: Nielsen Book Data)9783662498408 20161010

(source: Nielsen Book Data)9783662498408 20161010

### 12. Quantum Kinetic Theory [electronic resource] [2016]

- Book
- 1 online resource (XVIII, 406 p. 61 ill., 9 illus. in color.) : online resource. Digital: text file; PDF.

- Introduction.- Reduced Density Operators.- Correlations due to the Spin Statistics.- Mean-Field Approximation.- Correlations and their Dynamics.- Non-Markovian Effects.- Kinetic Equations with Selfenergy.- Properties of the Kinetic Equation.- T-Matrix Approximation.- Random Phase Approximation.- Screened Ladder Approximation.- Charged Carriers in EM Fields.- Non-Equilibrium Green's Functions.- Kinetics vs. Molecular Dynamics.- Conclusion.
- (source: Nielsen Book Data)9783319241197 20160619

(source: Nielsen Book Data)9783319241197 20160619

- Introduction.- Reduced Density Operators.- Correlations due to the Spin Statistics.- Mean-Field Approximation.- Correlations and their Dynamics.- Non-Markovian Effects.- Kinetic Equations with Selfenergy.- Properties of the Kinetic Equation.- T-Matrix Approximation.- Random Phase Approximation.- Screened Ladder Approximation.- Charged Carriers in EM Fields.- Non-Equilibrium Green's Functions.- Kinetics vs. Molecular Dynamics.- Conclusion.
- (source: Nielsen Book Data)9783319241197 20160619

(source: Nielsen Book Data)9783319241197 20160619

### 13. Solar energy for fuels [2016]

- Book
- 1 online resource.

- Solar water splitting using semiconductor photocatalyst powder.- Co-catalysts for water splitting.- CO2 reduction to hydrocarbons.- Biomimetic water oxidation systems.- Plasmon assisted solar energy conversion.- Heterojunctions in composite photocatalysts.- Physical limits of solar energy conversion in the Earth system.- Nanomaterial Catalysts for Water Photoelectrolysis.- Solar water splitting using photoelectrochemical cells.- Principle of natural photosynthesis.-Advanced and in-situ characterization techniques.- Perspectives.
- (source: Nielsen Book Data)9783319230986 20160815

(source: Nielsen Book Data)9783319230986 20160815

- Solar water splitting using semiconductor photocatalyst powder.- Co-catalysts for water splitting.- CO2 reduction to hydrocarbons.- Biomimetic water oxidation systems.- Plasmon assisted solar energy conversion.- Heterojunctions in composite photocatalysts.- Physical limits of solar energy conversion in the Earth system.- Nanomaterial Catalysts for Water Photoelectrolysis.- Solar water splitting using photoelectrochemical cells.- Principle of natural photosynthesis.-Advanced and in-situ characterization techniques.- Perspectives.
- (source: Nielsen Book Data)9783319230986 20160815

(source: Nielsen Book Data)9783319230986 20160815

- Book
- 1 online resource (xi, 80 pages) : illustrations.

- Book
- 1 online resource (xv, 255 pages) : illustrations (some color)

- Part I Fundamentals, Basic Information, and Description of the Bench Scale Calorimeters: Introduction
- Bench Scale Calorimeters
- Practical Hints
- Thermokinetic Analysis
- Examples of Thermokinetic Investigations
- Part II Practical Information and Applications: Use of the Described Calorimeters for Determination of Additional, Relevant Quantities In Chemical Engineering
- The Heat Flow Calorimeter by Regenass and Remodels.

- Part I Fundamentals, Basic Information, and Description of the Bench Scale Calorimeters: Introduction
- Bench Scale Calorimeters
- Practical Hints
- Thermokinetic Analysis
- Examples of Thermokinetic Investigations
- Part II Practical Information and Applications: Use of the Described Calorimeters for Determination of Additional, Relevant Quantities In Chemical Engineering
- The Heat Flow Calorimeter by Regenass and Remodels.

- Book
- 1 online resource (vii, 225 pages) : illustrations (some color).

- Book
- 40 p. : digital, PDF file.

The Center for Interface Science: Solar Electric Materials (CISSEM) was funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (BES) from August 1, 2009 – December 31, 2014 under Award Number DE-SC0001084, as part of a broad set of Energy Frontier Research Centers (EFRCs) designed to underpin the development of economical energy conversion platforms for the 21st century. CISSEM successfully integrated the research groups of 19 principal investigators at The University of Arizona (the lead institution), the Georgia Institute of Technology, Princeton University, the University of Washington, and the National Renewable Energy Laboratory (NREL) into a coordinated and synergistic program, while also building a highly productive collaboration with the SLAC National Accelerator Laboratory. Our mission was to advance the understanding of interface science underlying solar energy conversion technologies based on organic and organic-inorganic hybrid materials – specifically in organic photovoltaic solar cells (OPVs); and to inspire, recruit and train future scientists and leaders in the basic science of solar electric energy conversion. CISSEM researchers focused on establishing a foundational understanding of the electronic properties of interfaces in area-scalable, thin-film photovoltaic platforms. Metal oxide interlayers used in OPVs to improve the efficiency of charge harvesting at electrodes was our central focus. A key feature of CISSEM research has been our ability to develop a comprehensive understanding of interfaces and interfacial processes at the atomic and molecular scales. This is a scientific foundation for thin-film photovoltaic technologies and our nation’s pursuit of lowering the costs of transforming the sun’s energy into electricity. Our efforts combined: i) theoretical modeling; ii) new materials development; iii) developing new measurement science approaches to characterize composition, molecular and supramolecular structure, band edge energies, electrical properties, and charge harvesting or injection; and iv) integrating our use-inspired new materials and enhanced knowledge of interfaces and interfacial processes into OPV platforms. The strengths of the characterization methodologies developed in CISSEM were recognized within the EFRC network, and were a major component of our interactions with other DOE-funded programs including EFRCs. CISSEM research has resulted in a legacy of 120+ peer-reviewed publications describing our basic science. Much of this highly collaborative research will now be built upon at CISSEM member institutions, with other extramural funding sources. Furthermore, the state-of-the-art facilities and expertise created for modern interface science, especially as they pertain to energy conversion and energy storage challenges, will ensure their broadest continued impact. DOE EFRC funding has positively impacted and enhanced the training and development of more than 140 graduate students, postdoctoral researchers and research scientists at the five CISSEM institutions, and students from three Colorado universities associated with NREL. Our legacy also includes these student, postdoctoral researcher and scientist alumni who have taken positions of impact and responsibility in technology industries, government agencies and academia in the U.S., Asia and Europe.

The Center for Interface Science: Solar Electric Materials (CISSEM) was funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (BES) from August 1, 2009 – December 31, 2014 under Award Number DE-SC0001084, as part of a broad set of Energy Frontier Research Centers (EFRCs) designed to underpin the development of economical energy conversion platforms for the 21st century. CISSEM successfully integrated the research groups of 19 principal investigators at The University of Arizona (the lead institution), the Georgia Institute of Technology, Princeton University, the University of Washington, and the National Renewable Energy Laboratory (NREL) into a coordinated and synergistic program, while also building a highly productive collaboration with the SLAC National Accelerator Laboratory. Our mission was to advance the understanding of interface science underlying solar energy conversion technologies based on organic and organic-inorganic hybrid materials – specifically in organic photovoltaic solar cells (OPVs); and to inspire, recruit and train future scientists and leaders in the basic science of solar electric energy conversion. CISSEM researchers focused on establishing a foundational understanding of the electronic properties of interfaces in area-scalable, thin-film photovoltaic platforms. Metal oxide interlayers used in OPVs to improve the efficiency of charge harvesting at electrodes was our central focus. A key feature of CISSEM research has been our ability to develop a comprehensive understanding of interfaces and interfacial processes at the atomic and molecular scales. This is a scientific foundation for thin-film photovoltaic technologies and our nation’s pursuit of lowering the costs of transforming the sun’s energy into electricity. Our efforts combined: i) theoretical modeling; ii) new materials development; iii) developing new measurement science approaches to characterize composition, molecular and supramolecular structure, band edge energies, electrical properties, and charge harvesting or injection; and iv) integrating our use-inspired new materials and enhanced knowledge of interfaces and interfacial processes into OPV platforms. The strengths of the characterization methodologies developed in CISSEM were recognized within the EFRC network, and were a major component of our interactions with other DOE-funded programs including EFRCs. CISSEM research has resulted in a legacy of 120+ peer-reviewed publications describing our basic science. Much of this highly collaborative research will now be built upon at CISSEM member institutions, with other extramural funding sources. Furthermore, the state-of-the-art facilities and expertise created for modern interface science, especially as they pertain to energy conversion and energy storage challenges, will ensure their broadest continued impact. DOE EFRC funding has positively impacted and enhanced the training and development of more than 140 graduate students, postdoctoral researchers and research scientists at the five CISSEM institutions, and students from three Colorado universities associated with NREL. Our legacy also includes these student, postdoctoral researcher and scientist alumni who have taken positions of impact and responsibility in technology industries, government agencies and academia in the U.S., Asia and Europe.

### 18. Food nanoscience and nanotechnology [2015]

- Book
- 1 online resource (439 pages) : illustrations.

- 1. Introduction.- 2. Tools for the Study of Nanostructures.- 3. Development of Food Nanostructures by Electrospinning.- 4. Polysaccharide-Based Nanoparticles.- 5. Protein-Based Nanoparticles.- 6. Indentation Technique: Overview and Applications in Food Science.- 7. Lipid Matrices for Nanoencapsulation in Food: Liposomes and Lipid Nanoparticles.- 8. High Shear Methods to Produce Nano-Sized Food Related to Dispersed Systems.- 9. Hydrodynamic Characterization of the Formation of Alpha-Tocopherol Nanoemulsions in a Microfluidizer.- 10. Role of Surfactants and Their Applications in Structured Nanosized Systems.- 11. Food Nano and Micro Conjugated Systems: the Case of Albumin-Capsaicin.- 12. Polymer Nanocomposites for Food Packaging Applications.- 13. Nanobiosensors in Food Science and Technology.- 14. Carbon Nanotubes and Their Potential Applications in Developing Electrochemical Biosensors for Detection of Analytes in Food.- 15. Safety Studies of Metal Oxides Nanoparticles Used in the Food Industry.- 16. Multiscale and Nanostructural Approach to Fruits Stability.- 17. Modulating Oxidative Stress: a Nanotechnology Perspective for Cationic Peptides.
- (source: Nielsen Book Data)9783319135953 20160618

(source: Nielsen Book Data)9783319135953 20160618

- 1. Introduction.- 2. Tools for the Study of Nanostructures.- 3. Development of Food Nanostructures by Electrospinning.- 4. Polysaccharide-Based Nanoparticles.- 5. Protein-Based Nanoparticles.- 6. Indentation Technique: Overview and Applications in Food Science.- 7. Lipid Matrices for Nanoencapsulation in Food: Liposomes and Lipid Nanoparticles.- 8. High Shear Methods to Produce Nano-Sized Food Related to Dispersed Systems.- 9. Hydrodynamic Characterization of the Formation of Alpha-Tocopherol Nanoemulsions in a Microfluidizer.- 10. Role of Surfactants and Their Applications in Structured Nanosized Systems.- 11. Food Nano and Micro Conjugated Systems: the Case of Albumin-Capsaicin.- 12. Polymer Nanocomposites for Food Packaging Applications.- 13. Nanobiosensors in Food Science and Technology.- 14. Carbon Nanotubes and Their Potential Applications in Developing Electrochemical Biosensors for Detection of Analytes in Food.- 15. Safety Studies of Metal Oxides Nanoparticles Used in the Food Industry.- 16. Multiscale and Nanostructural Approach to Fruits Stability.- 17. Modulating Oxidative Stress: a Nanotechnology Perspective for Cationic Peptides.
- (source: Nielsen Book Data)9783319135953 20160618

(source: Nielsen Book Data)9783319135953 20160618

- Book
- 1 online resource (xiii, 283 pages) : illustrations.

- Book
- 1 online resource (Article No. 7918 ) : digital, PDF file.

In this study, the geometric phase is shown to control the outcome of an ultracold chemical reaction. The control is a direct consequence of the sign change on the interference term between two scattering pathways (direct and looping), which contribute to the reactive collision process in the presence of a conical intersection (point of degeneracy between two Born–Oppenheimer electronic potential energy surfaces). The unique properties of the ultracold energy regime lead to an effective quantization of the scattering phase shift enabling maximum constructive or destructive interference between the two pathways. By taking the O + OH → H + O<sub>2</sub> reaction as an illustrative example, it is shown that inclusion of the geometric phase modifies ultracold reaction rates by nearly two orders of magnitude. Interesting experimental control possibilities include the application of external electric and magnetic fields that might be used to exploit the geometric phase effect reported here and experimentally switch on or off the reactivity.

In this study, the geometric phase is shown to control the outcome of an ultracold chemical reaction. The control is a direct consequence of the sign change on the interference term between two scattering pathways (direct and looping), which contribute to the reactive collision process in the presence of a conical intersection (point of degeneracy between two Born–Oppenheimer electronic potential energy surfaces). The unique properties of the ultracold energy regime lead to an effective quantization of the scattering phase shift enabling maximum constructive or destructive interference between the two pathways. By taking the O + OH → H + O<sub>2</sub> reaction as an illustrative example, it is shown that inclusion of the geometric phase modifies ultracold reaction rates by nearly two orders of magnitude. Interesting experimental control possibilities include the application of external electric and magnetic fields that might be used to exploit the geometric phase effect reported here and experimentally switch on or off the reactivity.

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