Relativistic quantum chemistry : the fundamental theory of molecular science / Reiher, Markus

Response theory and molecular properties : a tribute to Jan Linderberg and Poul Jørgensen /

Molecular theory.

-Mechanical Prediction of Tautomeric Equilibria; Dynamics of Molecular Crystals; A Full Coupled-Cluster Singles, Doubles

Molecular Electron Propagator Theory and Calculations; Chemical Isomerism and Its Contemporary

Interstellar Molecules; The Spin-Projected Extended Hartree-Fock Method; Molecular Structure Calculations.

Theory of Molecular Auger Spectra; On Linear Algebra, the Least Square Method, and the Search for

include molecular orbital theory, the Feynman path integral formalism, the coupled cluster based

Structure; The Theory of Pair-Correlated Wave Functions; Quantum Chemistry and Crystal Physics, Stability of

Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics

Theory (CGT). Advances quantum mechanical signal processing through the fast Pad & eacute; transform (FPT

theory -- Molecular symmetry -- Molecular spectroscopy -- Nuclear magnetic resonance -- Wonders of the

-Gradient Expansions; Magnetic Fields and Density Functional Theory; Time-Dependent Density Functional Theory; Integral

experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions

Characterization of Molecular Properties by the LCAO-MO Method; 6.5 Molecular Diamagnetism. High Resolution Nuclear

in density functional theory and its applications in chemistry from atomic physics to molecular

.S. Cederbaum, The New Challenges of the Theory of Ionization for Polymers and Solids. B. Champagne, D.H. Mosley

Molecular Electronic Bands from Their Intensity Distribution Moments; 1. Introduction; 2. General Theory; 3

. Tomasi, B. Mennucci and R. Cammi -- Molecular electrostatic potentials from density functional theory

-- Density-functional theory concepts and techniques for studying molecular charge distributions and related