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Ab Initio Methode
CI
CNDO, INDO, MINDO, MNDO
Dichtefunktionale
Konfigurationswechselwirkung
Lehrmittel
Molecular Orbital Theory
Neglect of Differential Overlap
Self Consistent Field Theory
- Advanced
Physical Chemistry (including Quantum Mechanics and Statistical Mechanics, with
pointers to Elementary Physical Chemistry (University of Connecticut) - Some
Advanced Topics From Thermodynamics, Review of Selected (Relevant) Elementary
Mechanics, Introduction to Fourier Series (and assorted related topics), Particle
in a Box, Harmonic Oscillator, Rotations, H Atom, H2+ Problem, Polyelectronic
Atoms, Polyelectronic Molecules, Time Dependence and Transitions, Magnetic Resonance.
- Computational
Chemistry - Electrons to Airplanes - This article describes the basic types
of calculations performed in the study of chemistry and briefly mentions the types
of problems suitable to each.
- Early
Ideas in the History of Quantum Chemistry
- Gallery
of Quantum Chemistry and Electronic Structure Studies (California Institute
of Technology)
- Quantenchemie
- Text.
- Quantenchemie
(Universität München) - Simulation hochreaktiver Systeme, Photoreaktionen,
Radikalreaktionen, Spannungsinduzierte Chemie.
- Quantenchemie
und Theorie der Spektroskopie (Universität Tübingen) - Text.
- Quantized
Atom - Nature of Light, :Atomic Spectra, :Bohr's Theory of the Hydrogen Atom,
Wave-Particle Duality--Modern Quantum Theory, Atoms with More Than One Electron,
Periodic Properties.
- Quantum
chemistry in Molecular Modeling (Centre for Molecular and Biomolecular Informatics)
- Quantum
Simulation of Alkanes and Proteins - This piece discusses different types
of quantum calculations used to study small biological molecules, namely alkanes
and proteins.
- Simulating
Biological Building Blocks - This article discusses simulation methods used
in the study of chemical systems with biological importance.
- Simulation
Studies of Protein Folding - This article discusses the special challenges
presented by studying protein folding via computer simulation.
- Solving
the Quantum Chemistry Equations and High-Temperature-Superconductivity Problem
- Text, Image, and Tables.
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