| Symbols in Science (Roy McWeeny) |
| Freeon Dynamics: A Novel Theory of Atoms and Molecules / F.A. Matsen ; D. Craig ; Jens Peder Dahl ; Brian Sutcliffe |
| A Journey with Good Companions |
| Density Matrices and Phase-Space Functions |
| Some Mathematical Problems in the Description of Dissociating Molecules |
| Recent Applications of Spin-Coupled Valence Bond Theory to Charge Transfer Collisions / H. Agren ; D.E. Ellis ; Janos Ladik ; D.L. Cooper et al ; O. Vahtras ; D. Guenzburger ; Ferenc Bogar |
| AB Initio Program for Treatment of Related Systems |
| The Discrete Variational Method in Density Functional Theory and its Applications to Large Molecules and Solid-State Systems / B. Minaev |
| Response Theory and Calculations of Spin-Orbit Coupling Phenomena in Molecules / Vick Van Doren ; C. Kozmutza et al ; C.D. Sherrill |
| Correlation Corrected Hartree-Fock and Density Functional Computations on Periodic Polymers |
| Transferable Quantities of Localized Molecular Orbitals |
| FunctionalGroups in Quantum Chemistry / P.G. Mezey ; H.F. Schaefer III ; Nagy Gradient ; E.S. Kryachko |
| The Configuration Interaction Method: Advances in Highly Correlated Approaches |
| Effective Potential of a Single Excited State Along the Adiabatic Path |
| Thiouracils: Structures, Tautomerism, Interaction with Water, and Functioning in RNA and Modified DNA Base Pairs / Minh Tho Nguyen ; M.K. Mishra ; D.E. Bernholdt ; P. Tz. Yotov |
| Characterization of Shape and Auger Resonances Using the Dilated One Electron Propagator Method / M.N. Medikeri ; R.J. Bartlett ; F. E. Zakhariev ; O. Tapia |
| A Critical Assessment of Multireference-Fock Space CCSD and Perturbative Third Order Triples Approximations for Photoelectron Sprectra and Quasidegenerate Potential Energy Surfaces |
| Towards a Rigged Born-Oppenheimer Electronic Theory of Chemical Processes / Ya. I. Delchev |
| Was H-2 Observed in Solid H2? A Theoretical Answer / B. Engels ; P. Piecuch ; H.U. Suter et al ; J. Maruani ; L.A. Eriksson |
| Corrections to the Kinetic-Energy Density Functional Stemming from a Regular Two-Component Relativistic Hamiltonian |
| EOMXCC: A New Coupled-Cluster Method for Electronic Excited States / E.S. Apostolova ; S. Lunell |
| D Parameter of the Morse Potential as a New Bond Index for Estimating Bond Breaking Energy in A Molecule / P. Zapol |
| Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure |
| An Attempt to Release the Constrained Search Approach in the Density Functional Theory Boris |
| Some Properties of Linear Functionals and Adjoint Operators / Y. Girard ; P.-O. Lowdin ; Vincenzo Aquilanti ; P. Chaquin |
| Subject Index / John Avery |
| Effects of Halogen Substituents on the Conformations of Vinyl Alcohol and Vinyl Thiol: A Theoretical Study |
| Sturmian Expansions for Quantum Mechanical Many-Body Problems, and Hyperspherical Harmonics |
| Localization of Energy Exchanges in Field-Assisted Double-Barrier Resonant Tunneling / C. Perez del Valle et al |
| Spin Uncoupling in Chemical Reactions / Simonetta Cavalli ; B.F. Minaev ; Dario De Fazio ; H. +gren ; Alessandro Volpi |
| The A+BC Reaction by the Hyperqantization Algorithm: the Symmetric Hyperspherical Parametrization for J > 0 / P. Cronstrand |
| Assignment and Convergence of IR Spectra for a Sequence of Polypyridine Oligomers / V. N. Glushkov ; Stephen Wilson |
| Distributed Gaussian Basis Sets: Variationally Optimized S-Type Sets / L.J. Dunne |
| D-Wave Bipolaronic Condensate with Short Range Repulsive Electronic Correlations in an Extended Hubbard Model of High Tc Cuprate Superconductors / I. Martfn ; E.J. BrSndas ; A. M. Velasco |
| Orthogonalization of Vectors and Its Relation to Cognitive Phenomena / V. Srivastava ; C. Lavfn |
| Similarities in the Rydberg Spectra of the Isovalent Radicals CH3 and SiH3 |
| Binding in Clusters with Closed-Subshell Atoms (Alkaline-Earth Elements) / I.G. Kaplan et al ; Y. S. Tergiman |
| Theoretical Study of Charge Transfer Mechanism in N4 + He Collisions at keV Energies / M. C. Bacchus-Montabonnel ; A. Kuleff et al |
| Reproduction of Metal-Cluster Magic Numbers Using a q-Deformed, 3-Dimensional, Harmonic Oscillator Model |
| Reaction Dynamics of Metallic Clusters Colliding with Atoms / Ephraim Eliav ; Ulf Saalmann ; Uzi Kaldor |
| Intermediate Hamiltonian Fock-Space Coupled-Cluster Method Arie Landau / T. Alferova et al |
| Finite Element Three-Body Studies of Bound and Resonant States in Atoms and Molecules / I. Hubac |
| A Computer Simulation of the Ring Puckering and Oxygen Wagging Dynamics in the S0 State of Cyclobutanone / D.C. Moule et al |
| Full CI Solution of Perturbative Equations Gian Luigi Bendazzoli and Stefano Evangelisti On the Generalized Brillouin-Wigner Perturbation Theory and the Many-Body Problem |
| Finite-Difference Calculations for Atoms and Diatomic Molecules in Strong Magnetic and Static Electric Fields / M.V. Ivanov ; P. Schmelcher ; P. Mach |
| Multireference Brillouin-Wigner Methods for Many-Body Systems |
| The Dirac Equation in the Algebraic Approximation VII: A Comparison of Molecular Finite Difference and Finite Basis Set Calculations Using Distributed Gaussian Basis Sets Harry / M. Quiney |
| Relativistic Multireference M°ller-Plesset Perturbation Theory Calculations for the Term Energies and Transition Probabilities of Ions in the Nitrogen Isoelectronic Sequence Marius / Jonas Vilkas ; Yasuyuki Ishikawa |
| Reduced Density-Matrix Treatment of Spin-Spin Interaction Terms in Many-Electron Systems / R. L. Pavlov ; A. I. Kuleff |
| A Method of Combined Treatment for the Evaluation of Core Excitation Energies in Molecules Involving Heavy Atoms: Application to CrF6, MoF6, and WF6 / A. Khoudir ; A. Kuleff ; M. Tronc ; G. Giorgi ; C. Bonnelle |
| Spectroscopic Constants of Pb and Eka-lead Compounds: Comparison of Different Approaches / Wenjian Liu ; ChristophVan Wnllen ; Young Kyu Han ; Yoon Jeong Choi ; Yoon Sup |
| Lee Floquet States and Operator Algebra / V. M. Le=n ; M. Martfn ; L. Sandoval ; A. Palma |
| Index |
| Ab Initio Relativistic Quantum Chemistry: Four-Components Good, Two-Components Bad! / H.M. Quiney ; H. Skaane ; I.P. Grant |
| Modern VB Representations of CASSCF Wave Functions and the Fully-Variational Optimization of Modern VB Wave Functions Using the CASVB Strategy / D.L. Cooper ; T. Thorsteinsson ; J. Gerratt |
| On the Electronic Structure of ScB +: Ground and Low-Lying Excited States / A. Kalemos ; A. Mavridis |
| On the Effects of Basis Set Truncation and Electron Correlation in the Conformers of 2-Hydroxy-Acetamide / A. Szarecka ; G. Day ; P.J. Grout ; S. Wilson |
| Gas-Phase Conformational Analysis of (R,R)-Tartaric Acid, Its Diamide, N,N,N',N'-Tetramethyldiamide and Model / M. Hoffmann ; J. Rychlewski |
| Recent Theoretical Developments in Conical-Intersection Effects in Triatomic Spectra / C. Petrongolo |
| Ab Initio Determination of Band Structures of Vibrational Spectra of Non-Rigid Molecules: Applications to Methylamine and Dimethylamine / Y.G. Smeyers ; M.L. Senent ; M. Villa |
| Gauge Invariance and Multipole Moments / R.G. Woolley |
| Vertical Electron Transitions in Rydberg Radicals / I. Martin ; C. Lavin ; Y. Peacute;rez-Delgado ; J. Karwowski ; G.H.F. Diercksen |
| Time-Dependent Quantum Treatment of Two-Colour Multiphoton Ionization Using a Strong Laser Pulse and High-Order Harmonic Radiation / V. Veacute;niard ; R. Taiuml;eb ; A. Maquet |
| Methods Involving Complex Coordinates Applied to Atoms / M. Bylicki |
| Recent Advances in the Description of Solvent Effects with the Polarization Continuum Model / C. Amovilli ; V. Barone ; R. Cammi ; E. Cancegrave;s ; M. Cossi ; B. Mennucci ; C.S. Pomelli ; J. Tomasi |
| New Ab Initio VB Interaction Potential for Molecular Dynamics Simulation of Liquid Water / M. Raimondi ; A. Famulari ; E. Gianinetti ; M. Sorani ; R. Specchio ; I. Vandoni |
| Systematic Sequences of Even-Tempered Gaussian Primatives for Diatomic Molecules in Solution: A Preliminary Study Using Continuum Solvation Models / G.K.A. Keith |
| Beyond the Transition State Treatment / J. Lingerberg |
| Why Density-Gradient Corrections Improve Atomization Energies and Barrier Heights / J. Perdew ; M. Ernzerhof ; A. Zupan ; K. Burke |
| Second-Order Relations Involving Correlation Energy and Its Functional Derivative / S. Ivanov ; M. Levy |
| Asymptotic Properties of the Optimized Effective Potential / T. Kreibich ; S. Kurth ; T. Grabo ; E.K.U. Gross |
| Recent Developments in the Local-Scaling Transformation Version of Density Functional Theory / E.V. Ludentilde;a ; R. Loacute;pez-Boada ; V. Karasiev ; R. Pino ; E. Valderrama |
| In Search of the Correlation Potential / R.K. Nesbet |
| The n-Particle Picture and the Calculation of the Electronic Structure of Atoms, Molecules, and Solids / A. Gonis ; T.C. Schulthess ; P.E.A. Turchi ; J. Van Ek |
| Gradient-Corrected Exchange Functional with the Correct Asymptotic Behavior / H. Chermette ; A. Lembarki ; H. Razafinjanahary ; F. Rogemond |
| Auxiliary Field Representation of Fermion Kinetic Density Functional / J.K. Percus |
| Using the Exact Kohn-Sham Exchange Energy Density Functional and Potential to Study Errors Introduced by Approximate Correlation Functionals / L. Kleinman ; D.M. Bylander |
| Quantum Chemical Molecular Dynamics / B.I. Dunlap ; R.W. Warren |
| A Quantum Monte Carlo Approach to the Adiabatic Connection Method / M. Nekovee ; W.M.C. Foulkes ; A.J. Williamson ; G. Rajagopal ; R.J. Needs |
| Full Potential Linearized-Augmented-Plane-Wave Calculations for 5d Transition Metal Using the Relativistic Generalized Gradient Approximation / R.N. Schmid ; E. Engel ; R.M. Dreizler ; P. Blaha ; K. Schwarz |
| Interatomic Force Constants in Periodic Solids from Density Functional Perturbation Theory / X. Gonze |
| Recent Developments in the Electronic Structure of Metal Surfaces / V. Sahni ; A. Solomatin |
| Density Functional Orbital Reactivity Indices: Fundamentals and Applications / T. Mineva ; N. Neshev ; N. Russo ; E. Sicilia ; M. Toscano |
| Density Functional Calculation of Reaction Energetics: Application to Alkyl Azide Decomposition / P. Politzer ; P. Lane |
| Density Functional Theory: A Source of Chemical Concepts and a Cost-Effective Methodology for Their Calculation / P. Geerlings ; F. De Proft ; W. Langenaeker |
| Pure and Mixed Pb Clusters of Interest for Liquid Ionic Alloys / L.M. Molina ; M.J. Loacute;pez ; A. Rubio ; J.A. Alonso |
| Density Functional Theory in Catalysis: Activation and Reactivity of a Hydrocarbon Molecule on a Metallic Active Site / E. Broclawik |
| Recent Developments in High-Precision Computational Methods for Simple Atomic and Molecular Systems / F.C. Sanders |
| Contributors |
| Preface |
| Four Decades of Atomic Physics / C. Nordling |
| Spectroscopy with Highly Coherent Radiation / N.F. Ramsey |
| Atoms in Optical Lattices: Cooling, Trapping and Squeezing Atoms with Light / W.D. Phillips |
| Coherent Quantum State Manipulation of Trapped Atomic Ions / D.J. Wineland ; C. Monroe ; D.M. Meekhof ; B.E. King ; D. Leibfried ; W.M. Itano ; J.C Bergquist ; D. Berkeland ; J.J. Bollinger ; J. Miller |
| Resonance Fluorescence of a Single Ion / J.T. Hoffges ; H.W. Baldauf ; T. Eichler ; S.R. Helmfrid ; H. WaltherP.J. Mohr |
| Quantum Electrodynamics and the Fundamental Constants |
| High Precision Spectroscopy of Positronium and Muonium / V.W Hughes |
| Quantum Electrodynamics of Strong Fields: Status and Perspectives / G. Soff ; T. Beier ; M. Greiner ; H. Persson ; G. Plunien |
| State-Specific Multi-Reference Coupled Cluster Formulations: Two Paradigms / U.S. Mahapatra ; B. Datta ; B. Bandyopadhyay ; D. Mukherjee |
| Correlations in the Vacuum / W. Greiner |
| High-Power Lasers and Their Applications / S. Svanberg |
| A Periodic Table in Three Dimensions: A Sightseeing Tour in the Nanometer World / A. Rosen |
| Relativistic and Dynamic Contributions in Ion-Atom and Ion Solid Collisions / B. Fricke ; J. Anton ; K. Schulze ; W.E. Sepp ; P. Kurpick |
| Atomic Radiative Lifetimes Measured by Pulsed Laser Spectroscopy in the UV/VUV Spectral Region / U. Berzinsh |
| A Theoretical and Experimental Study of the Quartet System of B / Y. Zou ; T. Brage ; I. Martinsson |
| Two Electron Dynamics in Photodetachment / I. D. Hanstorp ; C. Haeffler ; A.K. Klinkmuller ; U. Ljungblad ; I.Y. Kiyan ; D.J. Pegg |
| Collinear Laser Spectroscopy on Radioactive Isotopes / J.R. Persson |
| Four Decades of Hyperfine Anomalies / A-M Martinson-Pendrill ; M.G.H. Gustavsson |
| Spins and Moments of Nuclei Far from Stability Determined by On-line Atomic-Beam Techniques / C. Ekstrom |
| Regularization Corrections to the Partial-Wave Renomalization Procedure / S. Salomonson ; P. Sunnergren |
| The Reference State Coulomb-Breit QED Corrections for the Few-Electron Highly Charged Ions / L. Labzowsky ; M.A. Tokman |
| Some Aspects on the Bloch-Lindgren Equation and a Comparison with the Partitioning Technique / P-O. Lowdin |
| What is the Force Between Electrons / J. Sucher |
| Atomic Physics and the Laser Metrology of Time and Length / L.R. Pendrill ; L. Robertson |
| Optical Trapping of Absorbing Particles / H. Rubinsztein-Dunlop ; T.A. Nieminen ; M.E.J. Friese ; N.R. Heckenberg |
| Diatomic Molecules: Exact Solutions of HF Equations / J. Kobus |
| Perturbation Theory for Low-Spin Open-Shell States / X. Li ; J. Paldus |
| The Contracted Schrudinger Equation: Some Results / C. Valdemoro ; L.M. Tel ; E. Perez-Romero |
| Distributed Gaussian Basis Sets: Some Recent Results and Prospects |
| The Nuclear Motion Problem in Molecular Physics / B.T. Sutcliffe ; D. Moncrieff |
| Combining Quantum Chemistry and Molecular Simulation / F. Muller-Plathe |
| Solvent Effects from a Sequential Monte Carlo-Quantum Mechanical Approach / S. Canuto ; K. Coutinho |
| Energy Deposition of Swift Alphas in Neon: An Electron Nuclear Dynamics Study / J.R. Sabin |
| Theoretical Modeling of Spectra and Collisional Processes of Weakly Interacting Complexes / R. Moszynski ; T.G.A. Heijmen ; P.E.S. Wormer ; A. van der Avoird |
| Quantum Chemistry in Condensed Disordered Media / M. Karelson |
| Determining Shapes of the Molecular Electronic Bands from the Intensity Distribution Moments / D. Bielsinska-Waz |
| Convergence Properties of the Symmetry-Adapted Perturbation Theory for the Interaction of Helium Atoms and a Hydrogen Moleculewith a Helium Atom / T. Korona ; R. Mosynski ; D. Jeziorski |
| Electron Affinity of SF 6 / C Lavin |
| The Oxonium Rydberg Radical: Electronic Transitions / M. Klobukowski ; J.M. Garcia de la Vega |
| An abInitio Study of Four-Membered Rings / B. Batandjieva ; I. Miadokova ; I. Cernuak |
| Boranes HBXYYBH; (X, Y = C, N, O). SiN 2 and SiN 4 / R. Janoschek |
| Molecules: An ab Initio Study of Molecules and Electronic Structure, Stability, and Ir Activity / P.W. Fowler ; S.A. Peebles ; A.C. Logan |
| A Sternheimer-like Response Property of the Bromine Molecule: Electric Field Dependence of the Br Field Gradient |
| Molecular Properties of Boron-Coinage Metal Dimers:BCu, BAg, BAu(V)1 / M. Barysz ; M. Urban |
| Decades of Theoretical Work on Protonated HydratesE. Kochanski / R. Kelterbaum ; S. Klein ; M.M. Rohmer ; A. Rahmouni |
| Density Functional Theory:A Useful Tool for the Study of Free Radicals / O.N. Ventura ; M. Kieninger ; K. Irving |
| Guesses-Hunches-Formulae-Discoveries / B.G. Wybourne |
| Applying Artificial Intelligence in Physical Chemistry / F.J. Smith ; M. Sullivan ; J. Collis ; S. Loughlin |
| Artifical Intelligence Support for Computational Chemistry / W. Duch |
| The Role of Rigorously Specified Abstract Data Types in the Construction of Knowledge-Based Quantum Chemistry Software / P.L. Kilpatrick ; N.S. Scott |
| Foreword / L. Kover |
| Twenty to Thirty Years of DV-X( Calculations: A Survey of Accuracy and Applications |
| Electronic State Calculation of Transition Metal Cluster / H. Adachi |
| The Nature of the Chemical Bond in Hydrogen Storage Compounds / H. Yukawa ; M. Morinaga |
| Use of the DV-X( Method in the Field of Superheavy Atoms / W.-D. Sepp ; T. Bastug ; S. Varga |
| Electronic Structures of Metal Carbides TiC and UC: Similarity and Dissimilarity / R. Sekine ; H. Nakamatsu ; T. Mukoyama ; J. Onoe ; M. Hirata ; M. Kurihara |
| Numerical Psuedopotentials within DV-X( Framework / G.L. Gustav |
| Density Functional Theory for Excited States / A. Nagy |
| Theoretical Calculation of Molecular Photoelectron Spectrum by the First-Principles DV-X( Molecular Orbital Method |
| The Electronic Structure of Silicon Clusters / H. Kimura ; S. Imanaga ; Y. Hayafunji |
| Studies of the Valence Band of Tetrahedral Oxyanions / I. Cserny |
| Application of the Embedded Cluster Method to the Electronic State of Silicate Glasses / Y. Kowada |
| Bond Strength and ThermalStability of Transition Metal Nitrides / M. Takahashi ; G.-C. Lai ; K. Ohta ; F. Kanamaru |
| Electronic States of Impurities and Their Effect on Material Properties / K. Fukushima ; H. Endo |
| Electronic States of Oxygen Ions of Molten Slags Used for Iron and Steel Making / M. Morishita ; K. Koyama ; A. Hatamoto |
| X-Ray Emission in Molecules / K. Taniguchi |
| DV-X( Calculation of X-Ray Emission Spectra / J. Kawai |
| X-Ray Absorption Near Edge Structure Study and DV-X( Calculations on Some Square-Planar Copper(II) Complexes with Macrocyclic Ligands / S. Yamashita ; M. Fujiwara ; Y. Kato ; T. Yamaguchi ; H. Wakita |
| Scattered-Wave Description of Inner-Shell Processes in Small Molecules andClusters / E. Hartman ; C. Lauterbach |
| Resonant Orbital Rearrangement During F 1s Ionization or Decay Process / M. Uda ; T. Yamamoto ; T. Takenaga |
| Charge Transfer in Al-Ni Alloys: A Spin-Selective Study / Z. Kovacs |
| Core-Electron Binding Energy Shifts in Aluminium / G. Paragi ; I.K. Gyemant ; Z. Varga |
| Analysis or Core-Hole Effect in Cation L 2,3-Edge of MgO, (-Al 2 O 3 and SiO 2 Based on DV-X( Cluster Calculations / K. Ogasawara ; I. Tanaka |
| Concluding Remarks |
| Analytical Energy Gradients for Excited-State Coupled-Cluster methods: Automated Algebraic Derivation of First Derivatives for Equation-of-Motion Coupled-Cluster and Similarity Transformed Equation-of-Motion Coupled-Cluster / 1： |
| Autoionizing States of Atoms Calculated Using Generalized Sturmians / 2： |
| Mathematical Elements of Quantum Electronic Density Functions / 3： |
| Quantum Monte Carlo: Theory and Application to Molecular Systems / 4： |
| From Fischer Projections to Quantum Mechanics of Tetrahedral Molecules: New Perspectives in Chirality / 5： |
| On the canonical formulation of electrodynamics and wave mechanics / 6： |
| Stopping Power: What's Next? / 7： |
| Yngve +hrn, Scientist, Leader, and Friend / J. Linderberg |
| Teaching Quantum Mechanics / E. Deumens |
| Toward an Exact One-Electron Picture of Chemical Bonding / J.V. Ortiz |
| Spin Density Properties from the Electron Propagator: Hyperfine and Nuclear Spin-Spin Couplings / R.L. Longo |
| The New Challenges of the Theory of Ionization for Polymers and Solids / M.S. Deleuze ; L.S. Cederbaum |
| Towards the Calculations of Polarizabilities of Stereoregular Polymers / B. Champagne ; D.H. Mosley ; J.G. Fripiat ; J.-M. AndrT |
| Dispersion Coefficients for Second Hyperpolarizabilities Using Coupled Cluster Cubic Response Theory / C. Hsttig ; P. J°rgensen |
| On the Extensivity Problem in Coupled-Cluster Property Evaluation / H. Sekino |
| The Bethe Sun Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths / R. Cabrera-Trujillo ; J. Oddershede ; S.P.A. Sauer |
| The Molecular Magnetic Shielding Field: Response Graph Illustrations of the Benzene Field / M.+. Jensen ; A.E. Hansen |
| Time-Dependent Variational Principle in Density Functional Theory / B. Weiner ; S.B. Trickey |
| Quantum Control in Semiconductor Heterostructures / J.L. Krause |
| Selective Photodynamic Control of Chemical Reactions: A Rayleigh-Ritz Variational Approach / V.K. Mishra |
| Semi-Classical Pictures of Non-Adiabatic Induced Electron Ejection in Molecular Anions / J. Simons |
| Density Matrix Treatment of Electronic Rearrangement / D.A. Micha |
| Theoretical and Experimental Studies of the Benzene Radical Cation: Effects of Selective Deuteration / S. Lunnell ; J.W. Gauld ; R.M. Kadam ; Y. Itagaki ; A. Lund |
| A Theoretical Study of the [Fe2( - S 2)(P(o - C 6H 4S) 3) 2] 2- Electronic Spectrum / M.G. Cory ; K.K. Stavrev ; M.C.Zerner |
| Molecular Quantum Electrodynamics of Radiation-Induced Intermolecular Forces / A. Salam |
| Introduction |
| Theory of Molecular QED |
| van der Waals Dispersion Force |
| Optical Binding Energy: Pertubation Theory Calculation |
| Induced Multipole Moment Method |
| Discriminatory Effects |
| Applications |
| Summary / 8： |
| Acknowledgment |
| References |
| State- and Property-Specific Quantum Chemistry / Cleanthes A. Nicolaides |
| Comments on Facts from the Theory and Computation of Ground States with Single Determinantal Zero-Order Wavefunctions |
| State- and Property-Specific Wavefunctions |
| Examples of the Application of the SPSA from Published Work |
| Two Types of Near-Degeneracies in Ground States, and their Impact on the Theory and Computation of Electron Correlation |
| Open-(Sub)Shell States |
| On the Separation of Electron Correlation into Dynamical (D) and Nondynamical (ND) |
| Another Example of the Possible Utility of the Small Fermi-Sea Wavefunctions in Atoms: The Case of the Low-Lying States of Be / 9： |
| Synopsis / 10： |
| Ab initio Electron Propagator Calculations on Electron Detachment Energies of Fullerenes, Macrocyclic Molecules, and Nucleotide Fragments / Viatcheslav G. Zakrzewski ; Olga Dolgounitcheva ; Alexander V. Zakjevskii ; J. V. Ortiz |
| Electron Propagator Theory |
| Conclusions |
| Acknowledgments |
| Rotations of Asymmetric Molecules and the Hydrogen Atom in Free and Confined Configurations / Ricardo Mendez-Fragoso ; Eugenio Ley-Koo |
| Review of Exact Formulations and Evaluations of Rotations of Asymmetric Molecules and the Hydrogen Atom |
| A Guide to Rotations of the Hydrogen Atom and Asymmetric Molecules Confined by Elliptical Cones |
| On Developing the Theory of Angular Momentum in Bases of Lame Spheroconal Harmonics |
| Discussion |
| Mean Excitation Energies for Biomolecules: Glycine to DNA / Stephan P. A. Sauer ; Jens Oddershede ; John R. Sabin |
| Bethe's Theory of Stopping |
| Dipole Oscillator Strength Distributions Obtained from Polarization Propagators |
| Initial Calculations |
| The Bragg Rule for Fragments |
| The Mean Excitation Energy of the Amino Acids and Polypeptides |
| Mean Excitation Energies of the Nucleobases |
| Mean Excitation Energies of the Nucleosides |
| Formation of Nucleotides |
| Hydrogen Bonding |
| High-Resolution Signal Processing in Magnetic Resonance Spectroscopy for Early Cancer Diagnostics / Dzevad Belkic ; Karen Belkic |
| The Need for Advanced Signal Processing in Biomedicine |
| Theory |
| MRS Data for Benign and Malignant Ovarian Cyst Fluid |
| MRS Data for Normal, Fibroadenoma, and Malignant Breast Tissues |
| MRS Data for Normal and Malignant Prostate Tissues |
| Connection of MRS Diagnostics with Dose-Planning Systems in Radiotherapy |
| Overview |
| Perspectives |
| Previous Volumes in Series |
| Fusion And Fission Of Lipid Bilayers / Part 1： |
| The Pathway to Membrane Fusion through Hemifusion / Jörg Nikolaus ; Jason M. Warner ; Ben O'Shaughnessy ; Andreas HerrmannChapter 1： |
| Criteria and Assays to Identify Hemifusion / I： |
| Experimental Evidence for Hemifusion / IV： |
| Modeling the Biophysical Mechanisms of Hemifusion on the Pathway to Fusion / V： |
| Dynamic Remodeling of Membranes Catalyzed by Dynamin / Thomas J. PucadyilChapter 2： |
| Characteristics of Dynamin |
| Dynamin-Induced Membrane Remodeling |
| Evolution of Models for Dynamin-Catalyzed Membrane Fission |
| Current Insights from Structural Studies / VI： |
| Future Perspectives / VII： |
| Bond Differentiation and Orbital Decoupling in the Orbital Communication Theory of the Chemical Bond / Roman F. Nalewajski ; Dariusz Szczepanik ; Janusz Mrozek |
| Quantum States for Quantum Measurements / O.Tapia |
| Molecular Properties through Polarizable Embedding / J´ogvan Magnus Olsen ; Jacob Kongsted |
| Parametric Analysis of Time Signals and Spectra from Perspectives of Quantum Physics and Chemistry / D?zevad Belki´ |
| Quantum correlation e_ects in electron dynamics in molecular wires and solar cells: The nonequilibrium Green's function approach / Grigory Kolesov ; Yuri Dahnovsky |
| Electron Impact Inner-Shell Ionization of Atoms / A. K. Fazlul Haque ; M. Alfaz Uddin ; M. Shahjahan ; M. Rashid Talukder ; Arun K. Basak ; Bidhan C. Saha |
| Implementing Quantum Mechanics into Molecular Mechanics-Combined QM/MM Modeling Methods / Yaoquan Tu ; Aatto Laaksonen |
| Partition of a System into QM and MM Parts |
| Treatment of the QM/MM Boundary |
| Interactions in the QM/MM Coupling |
| Computational Aspects |
| Future Prospects |
| Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes / Vincenzo Barone ; Malgorzata Biczysko ; Giuseppe Brancato |
| The QM/MM Framework for Spectroscopic Studies |
| Final Remarks and Conclusions |
| Use of the Average Solvent Potential Approach in the Study of Solvent Effects / Ignacio Fdez. Galván ; Aurora Muñoz-Losa ; Catalina Soriano-Correa ; M. Luz Sánchez ; M. Elena MartÃn ; Manuel A. Aguilar |
| The Mean Field Approximation |
| The ASEP/MD Method |
| Validity of the Mean Field Approximation |
| Examples of Applications |
| QM/MM Approaches to the Electronic Spectra of Hydrogen-Bonding Systems with Connection to Many-Body Decomposition Schemes / Ricardo A. Mata ; B.J. Costa Cabral |
| Theoretical Methods |
| Molecular Dynamics of Polypeptides and Their Inclusion Compounds with ?-Cyclodextrin in Aqueous Solution Using DC-SCC-DFTB/UFF Approach / Guilherme Ferreira de Lima ; Thomas Heine ; Hélio Anderson Duarte |
| Theoretical Approach |
| Polypeptides and their Inclusion Compounds with ?-Cyclodextrin in Aqueous Solution |
| Final Remarks |
| Computer Simulations of Photobiological Processes: The Effect of the Protein Environment / Gerrit Groenhof ; Martial Boggio-Pasqua ; Lars V. Schäfer ; Michael A. Robb |
| Ab Initio Quantum Mechanical Charge Field Molecular Dynamics-A Nonparametrized First-Principle Approach to Liquids and Solutions / Thomas S. Hofer ; Andreas B. Pribil ; Bernhard R. Randolf ; Bernd M. Rode |
| Methodology |
| Application of the QMCF MD Methodology |
| Outlook |
| Applications of Mixed-Quantum/Classical Trajectories to the Study of Nuclear Quantum Effects in Chemical Reactions and Vibrational Relaxation Processes / Gustavo Pierdominici-Sottile ; Sebastián Fernández Alberti ; Juliana Palma |
| Mixed-Q/C Propagations Schemes |
| Hydrogen Transfer in Gas Phase |
| Proton and Hydride Transfer in Condensed Phase |
| Vibrational Energy Relaxation |
| Development of a Quantum Chemical Method Combined with a Theory of Solutions-Free-Energy Calculation for Chemical Reactions by Condensed Phase Simulations / Hideaki Takahashi ; Nobuyuki Matubayasi ; Masayoshi Nakano |
| Quantum Chemical Approach |
| Theory of Solutions |
| Combination of Quantum Chemical Method with Theory of Solutions |
| Conclusions and Perspectives |
| A Guide to QM/MM Methodology and Applications / Rui Zhang ; Bogdan Lev ; Javier Eduardo Cuervo ; Sergei Yu Noskov ; Dennis R. Salahub |
| Basic Concepts of QM/MM Methodology |
| QM/MM Optimization Techniques for Potential Energy Surfaces |
| QM/MM Approaches to the Simulation of Kinetics and Thermodynamics in the Condensed Phase |
| Beyond Conventional QM/MM Dynamics: Explicit Account of Nuclear Quantum Effects |
| Summary of Alternatives to QM/MM Methodology |
| Applications to Biochemical Simulation |
| Multireference and Spin-Orbit Calculations on Photodissociations of Hydrocarbon Halides / Ya-Jun Liu ; Wei-Hai Fang |
| Computational Methods |
| Photodissociation of Aryl Halides |
| Photodissociation Processes of Halomethane |
| Quantum Linear Superposition Theory for Chemical Processes: A Generalized Electronic Diabatic Approach |
| Basic Quantum Mechanics and Chemical Processes |
| Basic Space-Time-Projected Quantum Formalism |
| Abstract Quantum Formalism |
| Semiclassical Models |
| The AO Ansatz: Nodal Patterns |
| Algorithms: Comments and Proposal |
| Appendix |
| Exact Signal-Noise Separation by Froissart Doublets in Fast Pade Transform for Magnetic Resonance Spectroscopy |
| Rational Response Function to Generic External Perturbations |
| The Exact Solution for the General Harmonic Inversion Problem |
| Delayed Time Series |
| Delayed Green Function |
| The Key Prior Knowledge: Internal Structure of Time Signals |
| The Rutishauser Quotient-Difference Recursive Algorithm |
| The Gordon Product-Difference Recursive Algorithm |
| Delayed Lanczos Continued Fractions |
| Delayed Pade-Lanczos Approximant |
| Fast Padé Transform FPT(-) Outside the Unit Circle |
| Fast Padé Transform FPT(+) Inside the Unit Circle / 12： |
| Signal-Noise Separation via Froissart Doublets (Pole-Zero Cancellations) / 13： |
| Critical Importance of Poles and Zeros in Generic Spectra / 14： |
| Spectral Representations via Padé Poles and Zeros: pFPT and zFPT / 15： |
| Pade Canonical Spectra / 16： |
| Signal-Noise Separation: Exclusive Reliance upon Resonant Frequencies / 17： |
| Model Reduction Problem via Pade Canonical Spectra / 18： |
| Denoising Froissart Filter / 19： |
| Signal-Noise Separation: Exclusive Reliance upon Resonant Amplitudes / 20： |
| Pade Partial Fraction Spectra / 21： |
| Model Reduction Problem via Pade Partial Fraction Spectra / 22： |
| Disentangling Genuine from Spurious Resonances / 23： |
| Results / 24： |
| Conclusion / 25： |
| Reflections on Formal Density Functional Theory / Marcel Nooijen |
| The Hohenberg-Kohn Construction of an Exact Density Functional and Its Extensions |
| Generalizations of The Kohn-Sham Density Functional Formulation: Inclusion of Exact Exchange |
| Multiple, Localized, and Delocalized/Conjugated Bonds in the Orbital Communication Theory of Molecular Systems |
| Entropic Descriptors of Molecular Information Channels in Orbital Resolution |
| Illustrative Application to Localized Bonds in Hydrides |
| Atom Promotion in Hydrides |
| One-and Two-Electron Approaches to Conjugated ?-Bonds in Hydrocarbons |
| Model Multiple Bonds |
| ?-Bond Conjugation |
| Quantum Mechanical Methods for Loss-Excitation and Loss-lonization in Fast Ion-Atom Collisions |
| Simultaneous Projectile Ionization and Target Excitation and/or Ionization |
| Adiabatic Hypothesis for Resonance Massey Peak |
| Electron Loss Processes and Stopping Powers of Heavy Ions |
| Channel Scattering States and Perturbations |
| The T-Matrix for Short-Range Interactions |
| The T-Matrix for Long-Range Interactions |
| Defining, Exact Sum Over all the Target Final States |
| Practical, Exact Sum Over Dominant Target True Final States |
| Acceleration of Convergence for Final States |
| Closure Approximation |
| Corrected Closure Approximation |
| Comparison Between Theories and Experiments |
| Recent advances in the Coupled-cluster analytical derivatives theory for molecules in solution described within the Polarizable Continuum Model (PCM) / Roberto Cammi |
| Ultrafast manipulation of Raman transitions and prevention of decoherence using chirped pulses and optical frequency combs / Svetlana Malanovskaya ; Tom Collins ; Vishesha Patel |
| Energy Landscapes in Boron Chemistry: Bottom-Top Approach towards Design of Novel Molecular Architectures / Jose Maria Oliva Enrich |
| Perspectives on the Reaction Force / Peter Politzer ; Alejandro Toro-Labbé ; Soledad Gutiérrez-Oliva ; Jane S. Murray |
| Quantum Chemistry in Functional Inorganic Materials / Taku Onishi |
| Electronic and spin structures of the CaMn4O5(H2O)4 cluster in OEC of PSII refined to 1.9 Å X-ray resolution / Kizashi Yamaguchi |
図書
図書
