Description
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.
Table of Contents
Theoretical Analysis: Electronic, Raman, Vibrational and Magnetic Properties of Cunag (N=1-12) Nanoalloy Clusters
Prabhat Ranjan, Tanmoy Chakraborty, and Ajay Kumar
Shape-Similarity Measures of Transition Structure Electron Densities as Tools to Assess Similarities of Reactions and Conformational Changes of Molecules
Paul G. Mezey
Supervised Distance Metric Learning and Curse of Dimensionality
Farnaz Heidar-Zadeh
Spectral Learning for Chemical Prediction
Farnaz Heidar-Zadeh and Paul W. Ayers
A Polynomial-Scaling Algorithm for Computing the Probability of Observing Specified Numbers of Electrons in Multiple Domains Using Correlation Functions
Paul W. Ayers, Guillaume Acke, Stijn Fias, Debajit Chakraborty, and Patrick Bultinck
Some Useful Procedures and Concepts in QSAR/QSPR
Emili Besalú, Lionello Pogliani, and J. Vicente De Julián-Ortiz
Time-Dependent Density Functional Theory
Takao Tsuneda and Kimihiko Hirao
Applications of Leveling Methods to Properties of Small Molecules and Protein Systems
Laurence Leherte
The Network Representation of Chemical Space: A New Paradigm
Alfonso Niño, Camelia Muñoz-Caro, and Sebastián Reyes
An Application of the Maximum Principle in Chemistry: A Method to Locate Transition States
Josep Maria Bofill and Wolfgang Quapp
Kinetic Stability of Noble Gas Atoms within Single-Walled AIN and GaN Nanotubes
Debdutta Chakraborty and Pratim Kumar Chattaraj
One-Electron Densities of Harmonium Atoms
Jerzy Cioslowski
Understanding Structure-Property Relationships in Extended Octaphyrins
T. Woller, P. Geerlings, Frank De Proft, M. Alonso, and J. Contreras-García
Insights into Molecular Electronic Structure from Domain-Averaged Fermi Hole (DAFH) and Bond Order Analysis Using Correlated Density Matrices
David L. Cooper and Robert Ponec
Back to the: Using Matrix Functions of Hückel Hamiltonian for Quantum Interference
Ernesto Estrada
Effect of the Solvent on the Conformational Behavior of the Alanine Dipeptide in Explicit Solvent Simulations
Jaime Rubio-Martinez and Juan Jesus Perez
Exact Energy-Density Relationships for Sum of Screened Coulomb Potentials
K.D. Sen and Saradamoni Mondal
Three-Particle Non-Born-Oppenheimer Systems
Jacek Karwowski
On the Use of Quantum Mechanical Solvation Continuum Models in Drug Design: IEF/PCM-MST Hydrophobic Descriptors in 3D-QSAR Analysis of Ampa Inhibitors
Tiziana Ginex, Enric Herrero, Enric Gibert, and F. Javier Luque
Statistically Independent Effective Electrons for Multideterminant Wavefunctions
E. Francisco and A. Mart´In Pend´As
The Yottaflop Frontier of Atomistic Molecular Dynamics Simulations
Ramon Goñi and Modesto Orozco
The Electron Pairing Approach in Natural Orbital Functional Theory
Mario Piris
Measuring the Effect of Density Errors When Using Density Functional Approximations
Andreas Savin
Excited State Intramolecular Proton Transfer (ESIPT) Processes: A Brief Overview of Computational Aspects, Conformational Changes, Polymorphism, and Solvent Effects
Anton J. Stasyuk and Miquel Solà
Local Environments in Inorganic Solids: From Fast-Ion Conduction to Radiation Damage in Oxides
Neil L. Allan, Adam Archer, and Chris E. Mohn
