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Theoretical and Quantum Chemistry at the Dawn of the 21st Century
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Theoretical and Quantum Chemistry at the Dawn of the 21st Century Table of Contents Theoretical Analysis: Electronic, Raman, Vibrational and Magnetic Properties of Cunag (N=1-12) Nanoalloy Clusters Shape-Similarity Measures of Transition Structure Electron Densities as Tools to Assess Similarities of Reactions and Conformational Changes of Molecules Supervised Distance Metric Learning and Curse of Dimensionality Spectral Learning for Chemical Prediction A Polynomial-Scaling Algorithm for Computing the Probability of Observing Specified Numbers of Electrons in Multiple Domains Using Correlation Functions Some Useful Procedures and Concepts in QSAR/QSPR Time-Dependent Density Functional Theory Applications of Leveling Methods to Properties of Small Molecules and Protein Systems The Network Representation of Chemical Space: A New Paradigm An Application of the Maximum Principle in Chemistry: A Method to Locate Transition States Kinetic Stability of Noble Gas Atoms within Single-Walled AIN and GaN Nanotubes One-Electron Densities of Harmonium Atoms Understanding Structure-Property Relationships in Extended Octaphyrins Insights into Molecular Electronic Structure from Domain-Averaged Fermi Hole (DAFH) and Bond Order Analysis Using Correlated Density Matrices Back to the: Using Matrix Functions of Hückel Hamiltonian for Quantum Interference Effect of the Solvent on the Conformational Behavior of the Alanine Dipeptide in Explicit Solvent Simulations Exact Energy-Density Relationships for Sum of Screened Coulomb Potentials Three-Particle Non-Born-Oppenheimer Systems On the Use of Quantum Mechanical Solvation Continuum Models in Drug Design: IEF/PCM-MST Hydrophobic Descriptors in 3D-QSAR Analysis of Ampa Inhibitors Statistically Independent Effective Electrons for Multideterminant Wavefunctions The Yottaflop Frontier of Atomistic Molecular Dynamics Simulations The Electron Pairing Approach in Natural Orbital Functional Theory Measuring the Effect of Density Errors When Using Density Functional Approximations Excited State Intramolecular Proton Transfer (ESIPT) Processes: A Brief Overview of Computational Aspects, Conformational Changes, Polymorphism, and Solvent Effects Local Environments in Inorganic Solids: From Fast-Ion Conduction to Radiation Damage in Oxides |
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2018-10-28 20:31:32, 14.64 M
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