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

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 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

Ramon Carbó-Dorca, PhD, is Emeritus Professor of the Institute of Computational Chemistry and Catalysis at the University of Girona, Catalonia, Spain. He was formerly director of the Insitute, which he also founded. He was previously affiliated with Barcelona’s Institut Químic de Sarrià and the Universitat Autònoma as well as with Ghent University in Belgium. He was a visiting professor at the University of Alberta, Canada; and at the universities in Tromsoe (Norway); Pisa (Italy); Saskatoon, Saskatchewan (Canada); Hyderabad (India), and Tokyo (Japan). He has organized several international meetings on theoretical chemistry. A prolific author, he has published 334 papers and 17 books, including research monographs, teaching classroom volumes and scientific divulgation studies on quantum chemistry, linear algebra, and quantum similarity In addition, Dr. Carbó-Dorca is a member of the editorial boards of several journals. In 1980, he introduced the concepts structuring the theoretical body associated with quantum similarity and quantum quantitative structure-property relationships. Several of his contributions are aimed at integrating quantum chemistry with appropriate algorithms that can be automatically programmed for computations in parallel. He has been honored with the Narcís Monturiol medal of the Generalitat de Catalunya. Tanmoy Chakraborty, PhD, is now working as Associate Professor in the Department of Chemistry at Manipal University Jaipur, India. He has been working in the challenging field of computational and theoretical chemistry for the last six years. He has completed his PhD from the University of Kalyani, West-Bengal, India, in the field of application of QSAR/QSPR methodology in the bioactive molecules. He has published many international research papers in peer-reviewed international journals with high impact factors. Dr. Chakraborty is serving as an international editorial board member of the International Journal of Chemoinformatics and Chemical Engineering. He is also reviewer of the World Journal of Condensed Matter Physics (WJCMP). Dr. Tanmoy Chakraborty is the recipient of prestigious Paromeswar Mallik Smawarak Padak , from Hooghly Mohsin College, Chinsurah (University of Burdwan), in 2002.