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

ISBN-13: 9781771886826 / Angielski / Twarda / 2018 / 696 str.

Tanmoy Chakraborty; Ramon Carbo-Dorca

Opis

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times.

Spis treści

Theoretical Analysis: Electronic, Raman, Vibrational and Magnetic Properties of Cu_nag (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 Origins: 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.