Carbó-Dorca R., Chakraborty T. (Eds.) Theoretical and Quantum Chemistry at the Dawn of the 21st Century

Oakville, Waretown; Canada, USA: Apple Academic Press, Inc, 2018. — 720 p. — (Innovations in Computational Chemistry). — ISBN: 177188682X.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.
In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today.
This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.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 the Curse of Dimensionality
Spectral Learning for Chemical Prediction
A Polynomial-Scaling Algorithm for Computing the Probability
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 AlN and GaN Nanotubes
One-Electron Densities of Harmonium Atoms
Understanding Structure-Property Relationships in 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 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) Process: 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