Eluvathingal D. Jemmis: A Festschrift from Theoretical Chemistry Accounts

ISBN-13: 9783662522561 / Angielski / Miękka / 2016 / 226 str.

Prasad V. Bharatam; Gernot Frenking; G. Narahari Sastry

Spis treści

Research expedition of Prof. Eluvathingal D. Jemmis.- Hunting dimers.- Proton-bound homodimers involving second-row atoms.- Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study.- A theoretical investigation on the effect of π–π stacking interaction on 1H isotropic chemical shielding in certain homo- and hetero-nuclear aromatic systems.-  Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species.- Improved stability of water clusters (H2O)30–48: a Monte Carlo search coupled with DFT computations.- A theoretical study of cation--π interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives.- Binuclear dimethylaminoborole iron carbonyls: iron–iron multiple bonding versus nitrogen → iron dative bonding.- Acetylene aggregates via cluster-building algorithm and molecular tailoring approach.- Chemical bonding in oblatonido ditantalaboranes and related compounds.- Magnitude of CH/O interactions between carbohydrate and water.- Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature.- Exploration of conformations and quantum chemical investigation of L-tyrosine dimers, anions, cations and zwitterions: a DFT study.- Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes.- Behaviour of density functional theory for electric response properties at distorted geometries of molecules.- The bonding in hexagonal Ba2/3Pt3B2 and CeCo3B2 type ternary metal borides.- Effect of substituents at the heteroatom on the structure and ligating properties of carbodicarbenes and its silicon analogs: a theoretical study.- Density functional theory studies on the Diels-Alder reaction of [3]dendralene with C60: An attractive approach for functionalization of fullerene.- Tautomerism in drugs with benzimidazole carbamate moiety: an electronic structure analysis..

O autorze

The series editors Professor Christopher J. Cramer and Professor Donald G. Truhlar are the Editors of the journal Theoretical Chemistry Accounts

Blurb

In this festschrift dedicated to Professor Eluvathingal D. Jemmis on the occasion of his 60th birthday, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.