9th Congress on Electronic Structure: Principles and Applications (ESPA 2014)

A Conference Selection from Theoretical Chemistry Accounts

Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle

• Publisher: Springer
• Year: 2016
• Print ISBN:
  9783662487938
• eBook ISBN:
  9783662492215
• Topic: Physical Sciences
• Subtopic: Atomic & Molecular Physics

This volume collects research findings presented at the 9th Edition of the Electronic Structure: Principles and Applications (ESPA-2014) International Conference, held in Badajoz, Spain, on July 2–4, 2014. The contributions cover research work on theory, methods and foundations, materials science, structure and chemical reactivity as well as environmental effects and modelling. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

Table of contents

• Contents
• Preface to the ESPA-2014 special issue
• AMOEBA force field parameterization of the azabenzenes
• Triplet–singlet gap in structurally flexible organic diradicals
• Separating nuclear spin isomers using a pump–dump laser scheme
• Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor
• Invariant time-dependent exchange perturbation theory and its application to the particles collision problem
• On the definition of molecular dynamic magnetizability
• Toward (car)borane-based molecular magnets
• Theoretical analysis of vibrational modes in uranyl aquo chloro complexes
• Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents
• The driving force role of ruthenacyclobutanes
• Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers
• Revisiting the mechanism and the influence of the excitation wavelength on the surface-enhanced Raman scattering of the pyridine–Ag 20 system
• Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold
• Structural relaxation effects on the lowest 4f-5d transition of Ce3+ in garnets
• A local topological view of pressure-induced polymorphs in SiO 2
• Noncovalent interactions in dimers and trimers of SO 3 and CO
• Is the structure of hydroxide dihydrate OH-(H2O)2 ? An ab initiopath integral molecular dynamics study
• Solvation effects on electronic polarization and reactivity indices at the air–water interface: insights from a theoretical study of cyanophenols
• Electronic structure of kaempferol–Cu2+ coordination compounds: a DFT, QTAIM and NBO study in the gas phase
• Scavenger mechanism of methylglyoxal by metformin. A DFT study
• Effects of monohydration on an adenine–thymine base pair
• DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions
• Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian