Theoretical chemistry involves the use of physical, mathematical and computaional methods to explain or predict chemical phenomena.

Over the course of time, the contents of theoretical chemistry have changed. Today, Theoretical Chemistry is an independent discipline between inorganic, organic and physical chemistry and biochemistry, in which theoretical methods and methods of physics and mathematics are applied to chemistry questions - usually with computers as tools (see also: computational chemistry; quantum chemistry).

The following list lists online information on the topics of theoretical chemistry as well as the institutions involved.

## Content, Topics

## General Information

**Acronyms used in Theoretical Chemistry**

A glossary. IUPAC, USA - Format: PDF

**Mathematical Challenges from Theoretical/Computational Chemistry**

A Report, 1995. National Academy of Sciences, USA

## Lecture Notes, Tutorials

**Computational Chemistry**

Fundamentals with a focus on theoretical chemistry. A guide for organic chemists - Format: PDF

**Hartree-Fock Approximation and Beyond**

Lecture notes: Masters course in theoretical chemistry. University of Iceland

**Quantum Mechanics**

Lecture notes in theoretical chemistry - Format: PDF

**Realistic Systems I**

Lecture notes - Format: PDF

**Realistic Systems III**

Lecture notes - Format: PDF

**Theoretical Chemistry**

An Introduction to Theoretical Chemistry by Jack Simons

**Theoretical Chemistry**

Lecture notes - Format: PDF

**Theoretical Chemistry**

An introduction. Theoretical Chemistry, USA - Format: PDF

## Special Information

**Lanthanide and actinide theoretical chemistry**

From atomic clusters to condensed phase - Format: PDF

**Relativistic Energy-consistent Ab Initio Pseudopotentials**

New Developments for Actinides - Format: PDF

## Journals

**Computational and Theoretical Chemistry**

… publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter

**Electronic Journal of Theoretical Chemistry**

Electronic Journal of Theoretical Chemistry has ceased publication and is no longer available for sale. Wiley Interscience

**Journal of Mathematical Chemistry**

JOMC publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Springer

**Journal of Theoretical and Computational Chemistry**

JTCC is an international interdisciplinary journal, aimed at providing comprehensive coverage on the latest developments of research in the ever-expanding area of theoretical and computational chemistry and their applications to broad scientific fields spanning physics, chemistry, biology, materials, and so on

**THEOCHEM**

... publishes research related to the broad area of theoretical and computational investigation of molecular systems, including problems of molecular structure, properties, energetics, reactions, interactions, and dynamics. Elsevier

**Theoretical Chemistry Accounts**

TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Springer

## Research facilities and departments

**Vienna**

Institute for Theoretical Chemistry and Structural Biology. University of Vienna, Austria

## Organisations

**CECAM**

European Centre for Atomic and Molecular Computations

**WATOC**

The World Association of Theoretical and Computational Chemists

**Last update: **28.04.2018.

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