Mathematical chemistry
Encyclopedia
Mathematical chemistry is the area of research engaged in novel applications of mathematics
to chemistry
; it concerns itself principally with the mathematical modeling of chemical phenomena. Mathematical chemistry has also sometimes been called computer chemistry, but should not be confused with computational chemistry
.
Major areas of research in mathematical chemistry include chemical graph theory
, which deals with topology
such as the mathematical study of isomerism and the development of topological descriptors or indices which find application in quantitative structure-property relationships; and chemical aspects of group theory
, which finds applications in stereochemistry
and quantum chemistry
.
The history of the approach may be traced back into 18th century. Georg Helm
published a treatise titled "The Principles of Mathematical Chemistry: The Energetics of Chemical Phenomena" in 1894. Some of the more contemporary periodical publications specializing in the field are MATCH Communications in Mathematical and in Computer Chemistry, first published in 1975, and the Journal of Mathematical Chemistry, first published in 1987.
The basic model
s for mathematical chemistry are molecular graph
and topological index
.
In 2005 the International Academy of Mathematical Chemistry
(IAMC) was founded in Dubrovnik (Croatia) by Milan Randić
. The Academy Members are 82 (2009) from all over the world, comprising six scientists awarded with Nobel Prize.
Mathematics
Mathematics is the study of quantity, space, structure, and change. Mathematicians seek out patterns and formulate new conjectures. Mathematicians resolve the truth or falsity of conjectures by mathematical proofs, which are arguments sufficient to convince other mathematicians of their validity...
to chemistry
Chemistry
Chemistry is the science of matter, especially its chemical reactions, but also its composition, structure and properties. Chemistry is concerned with atoms and their interactions with other atoms, and particularly with the properties of chemical bonds....
; it concerns itself principally with the mathematical modeling of chemical phenomena. Mathematical chemistry has also sometimes been called computer chemistry, but should not be confused with computational chemistry
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
.
Major areas of research in mathematical chemistry include chemical graph theory
Chemical graph theory
Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena....
, which deals with topology
Topology (chemistry)
In chemistry, topology provides a convenient way of describing and predicting the molecular structure within the constraints of three-dimensional space. Given the determinants of chemical bonding and the chemical properties of the atoms, topology provides a model for explaining how the atoms...
such as the mathematical study of isomerism and the development of topological descriptors or indices which find application in quantitative structure-property relationships; and chemical aspects of group theory
Group theory
In mathematics and abstract algebra, group theory studies the algebraic structures known as groups.The concept of a group is central to abstract algebra: other well-known algebraic structures, such as rings, fields, and vector spaces can all be seen as groups endowed with additional operations and...
, which finds applications in stereochemistry
Stereochemistry
Stereochemistry, a subdiscipline of chemistry, involves the study of the relative spatial arrangement of atoms within molecules. An important branch of stereochemistry is the study of chiral molecules....
and quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
.
The history of the approach may be traced back into 18th century. Georg Helm
Georg Helm
Georg Ferdinand Helm was a German mathematician.Helm graduated from high school from the Annenschule in Dresden in 1867. Thereafter he studied mathematics and natural sciences at the Dresden Polytechnical School, and then at the universities of Leipzig and Berlin...
published a treatise titled "The Principles of Mathematical Chemistry: The Energetics of Chemical Phenomena" in 1894. Some of the more contemporary periodical publications specializing in the field are MATCH Communications in Mathematical and in Computer Chemistry, first published in 1975, and the Journal of Mathematical Chemistry, first published in 1987.
The basic model
Mathematical model
A mathematical model is a description of a system using mathematical concepts and language. The process of developing a mathematical model is termed mathematical modeling. Mathematical models are used not only in the natural sciences and engineering disciplines A mathematical model is a...
s for mathematical chemistry are molecular graph
Molecular graph
In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond...
and topological index
Topological index
In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters...
.
In 2005 the International Academy of Mathematical Chemistry
International Academy of Mathematical Chemistry
The International Academy of Mathematical Chemistry was founded in Dubrovnik in 2005 by Milan Randic. The Academy Members are 88 from all over the world , comprising six scientists awarded the Nobel Prize....
(IAMC) was founded in Dubrovnik (Croatia) by Milan Randić
Milan Randić
Milan Randić is a Croatian American scientist who is one of the leading experts in the field of computational chemistry.-Birth and education:...
. The Academy Members are 82 (2009) from all over the world, comprising six scientists awarded with Nobel Prize.
See also
- CheminformaticsCheminformaticsCheminformatics is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. These in silico techniques are used in pharmaceutical companies in the process of drug discovery...
- Computational chemistryComputational chemistryComputational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
- Combinatorial chemistryCombinatorial chemistryCombinatorial chemistry involves the rapid synthesis or the computer simulation of a large number of different but structurally related molecules or materials...
- Molecular modeling
- Molecular descriptorMolecular descriptorMolecular descriptors play a fundamental role in chemistry, pharmaceutical sciences, environmental protection policy, and health researches, as well as in quality control, being the way molecules, thought of as real bodies, are transformed into numbers, allowing some mathematical treatment of the...
- International Academy of Mathematical ChemistryInternational Academy of Mathematical ChemistryThe International Academy of Mathematical Chemistry was founded in Dubrovnik in 2005 by Milan Randic. The Academy Members are 88 from all over the world , comprising six scientists awarded the Nobel Prize....
- List of quantum chemistry and solid state physics software
- List of software for molecular mechanics modeling