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Concepts and Methods in Modern Theoretical Chemistry

Electronic Structure and Reactivity

Concepts and Methods in Modern Theoretical Chemistry by Swapan Kumar Ghosh
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Kinetic Energy Functionals of Electron Density and Pair Density
Debajit Chakraborty and Paul W. Ayers

Quantum Adiabatic Switching and Supersymmetric Approach to Excited States of Nonlinear Oscillators
Susmita Kar and S. P. Bhattacharyya

Isomorphic Local Hardness and Possible Local Version of Hard–Soft Acids–Bases Principle
Carlos Cárdenas and Patricio Fuentealba

Quantum Chemistry of Highly Symmetrical Molecules and Free-Space Clusters, Plus Almost Spherical Cages of C and B Atoms
N. H. March and G. G. N. Angilella

Energy Functionals for Excited States
M. K. Harbola, M. Hemanadhan, Md. Shamim, and P. Samal

Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specific Multireference Perturbation Theory
Avijit Sen, Lan Cheng, and Debashis Mukherjee

Local Virial Theorem for Ensembles of Excited States
Á. Nagy

Information-Theoretic Probes of Chemical Bonds
Roman F. Nalewajski

Molecular Electrostatic Potentials: Some Observations
Peter Politzer and Jane S. Murray

Extending the Domain of Application of Constrained Density Functional Theory to Large Molecular Systems
Aurélien de la Lande, Dennis R. Salahub, and Andreas M. Köster

Spin and Orbital Physics of Alkali Superoxides: p-Band Orbital Ordering
Ashis Kumar Nandy, Priya Mahadevan, and D. D. Sarma

Electronic Stress with Spin Vorticity
Akitomo Tachibana

Single Determinantal Approximations: Hartree–Fock, Optimized Effective Potential Theory, Density Functional Theory
Andreas K. Theophilou

Analysis of Generalized Gradient Approximation for Exchange Energy
José L. Gázquez, Jorge M. del Campo, Samuel B. Trickey, Rodrigo J. Alvarez-Mendez, and Alberto Vela

Intermolecular Interactions through Energy Decomposition: A Chemist’s Perspective
R. Mahesh Kumar, Dolly Vijay, G. Narahari Sastry, and V. Subramanian

Perfectly Periodic Table of Elements in Nonrelativistic Limit of Large Atomic Number
John P. Perdew

Quantum Similarity
Ramon Carbó-Dorca

Electronic Excitation Energies of Molecular Systems from the Bethe–Salpeter Equation: Example of the H2 Molecule
Elisa Rebolini, Julien Toulouse, and Andreas Savin

Semiquantitative Aspects of Density-Based Descriptors and Molecular Interactions: A More Generalized Local Hard–Soft Acid–Base Principle
K. R. S. Chandrakumar, Rahul Kar, and Sourav Pal

First-Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials
S. Bhattacharya and G. P. Das

The Parameter I A in Electronic Structure Theory
Robert G. Parr and Rudolph Pariser

Uncertainty and Entropy Properties for Coulomb and Simple Harmonic Potentials Modified by ar2/1+br2
S. H. Patil and K. D. Sen

CRC Press; February 2013
489 pages; ISBN 9781466505315
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Title: Concepts and Methods in Modern Theoretical Chemistry
Author: Swapan Kumar Ghosh; Pratim Kumar Chattaraj
 
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