دانلود کتاب Theoretical and Quantum Chemistry at the Dawn of the 21st Century

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Content: Theoretical Analysis: Electronic, Raman, Vibrational and Magnetic Properties of Cunag (N=1-12) Nanoalloy ClustersPrabhat Ranjan, Tanmoy Chakraborty, and Ajay KumarShape-Similarity Measures of Transition Structure Electron Densities as Tools to Assess Similarities of Reactions and Conformational Changes of MoleculesPaul G. MezeySupervised Distance Metric Learning and Curse of DimensionalityFarnaz Heidar-ZadehSpectral Learning for Chemical Prediction Farnaz Heidar-Zadeh and Paul W. AyersA Polynomial-Scaling Algorithm for Computing the Probability of Observing Specified Numbers of Electrons in Multiple Domains Using Correlation FunctionsPaul W. Ayers, Guillaume Acke, Stijn Fias, Debajit Chakraborty, and Patrick Bultinck Some Useful Procedures and Concepts in QSAR/QSPREmili Besalu, Lionello Pogliani, and J. Vicente De Julian-OrtizTime-Dependent Density Functional TheoryTakao Tsuneda and Kimihiko HiraoApplications of Leveling Methods to Properties of Small Molecules and Protein SystemsLaurence LeherteThe Network Representation of Chemical Space: A New ParadigmAlfonso Nino, Camelia Munoz-Caro, and Sebastian ReyesAn Application of the Maximum Principle in Chemistry: A Method to Locate Transition StatesJosep Maria Bofill and Wolfgang QuappKinetic Stability of Noble Gas Atoms within Single-Walled AIN and GaN NanotubesDebdutta Chakraborty and Pratim Kumar ChattarajOne-Electron Densities of Harmonium AtomsJerzy CioslowskiUnderstanding Structure-Property Relationships in Extended OctaphyrinsT. Woller, P. Geerlings, Frank De Proft, M. Alonso, and J. Contreras-GarciaInsights into Molecular Electronic Structure from Domain-Averaged Fermi Hole (DAFH) and Bond Order Analysis Using Correlated Density MatricesDavid L. Cooper and Robert PonecBack to the: Using Matrix Functions of Huckel Hamiltonian for Quantum InterferenceErnesto EstradaEffect of the Solvent on the Conformational Behavior of the Alanine Dipeptide in Explicit Solvent SimulationsJaime Rubio-Martinez and Juan Jesus PerezExact Energy-Density Relationships for Sum of Screened Coulomb PotentialsK.D. Sen and Saradamoni MondalThree-Particle Non-Born-Oppenheimer SystemsJacek KarwowskiOn the Use of Quantum Mechanical Solvation Continuum Models in Drug Design: IEF/PCM-MST Hydrophobic Descriptors in 3D-QSAR Analysis of Ampa InhibitorsTiziana Ginex, Enric Herrero, Enric Gibert, and F. Javier Luque Statistically Independent Effective Electrons for Multideterminant WavefunctionsE. Francisco and A. Mart\'In Pend\'AsThe Yottaflop Frontier of Atomistic Molecular Dynamics SimulationsRamon Goni and Modesto OrozcoThe Electron Pairing Approach in Natural Orbital Functional TheoryMario PirisMeasuring the Effect of Density Errors When Using Density Functional ApproximationsAndreas SavinExcited State Intramolecular Proton Transfer (ESIPT) Processes: A Brief Overview of Computational Aspects, Conformational Changes, Polymorphism, and Solvent EffectsAnton J. Stasyuk and Miquel SolaLocal Environments in Inorganic Solids: From Fast-Ion Conduction to Radiation Damage in OxidesNeil L. Allan, Adam Archer, and Chris E. Mohn