Category: Mathematical chemistry

Phase retrieval
Phase retrieval is the process of algorithmically finding solutions to the phase problem. Given a complex signal , of amplitude , and phase : where x is an M-dimensional spatial coordinate and k is an
Durward William John Cruickshank
Durward William John Cruickshank FRS (7 March 1924 – 13 July 2007), often known as D. W. J. Cruickshank, was a British crystallographer whose work transformed the precision of determining molecular st
Samuel Francis Boys
Samuel Francis (Frank) Boys (20 December 1911 – 16 October 1972) was a British theoretical chemist.
Randić's molecular connectivity index
The Randić index, also known as the connectivity index, of a graph is the sum of bond contributions where and arethe degrees of the vertices making bond i ~ j.
Ted Janssen
Theo Willem Jan Marie Janssen (13 August 1936 – 29 September 2017), better known as Ted Janssen, was a Dutch physicist and Full Professor of Theoretical Physics at the Radboud University Nijmegen. Tog
When Topology Meets Chemistry
When Topology Meets Chemistry: A Topological Look At Molecular Chirality is a book in chemical graph theory on the graph-theoretic analysis of chirality in molecular structures. It was written by Eric
Ante Graovac
Ante Graovac is a Croatian scientist (born July 15, 1945 in Split, died November 13, 2012 in Zagreb) known for his contribution to chemical graph theory. He was director of 26 successful annual meetin
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
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 gr
Padmakar–Ivan index
In chemical graph theory, the Padmakar–Ivan (PI) index is a topological index of a molecule, used in biochemistry. The Padmakar–Ivan index is a generalization introduced by and Iván Gutman of the conc
Defining equation (physical chemistry)
In physical chemistry, there are numerous quantities associated with chemical compounds and reactions; notably in terms of amounts of substance, activity or concentration of a substance, and the rate
Topology (chemistry)
In chemistry, topology provides a way of describing and predicting the molecular structure within the constraints of three-dimensional (3-D) space. Given the determinants of chemical bonding and the c
Wiener index
In chemical graph theory, the Wiener index (also Wiener number) introduced by Harry Wiener, is a topological index of a molecule, defined as the sum of the lengths of the shortest paths between all pa
Molecular descriptor
Molecular 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, tho
Circuit topology
The circuit topology of a folded linear polymer refers to the arrangement of its intra-molecular contacts. Examples of linear polymers with intra-molecular contacts are nucleic acids and proteins. Pro
International Academy of Mathematical Chemistry
The International Academy of Mathematical Chemistry (IAMC) was founded in Dubrovnik (Croatia) in 2005 by Milan Randić. It is an organization for chemistry and mathematics avocation, and its predecesso
Chemical reaction network theory
Chemical reaction network theory is an area of applied mathematics that attempts to model the behaviour of real-world chemical systems. Since its foundation in the 1960s, it has attracted a growing re
Hosoya index
The Hosoya index, also known as the Z index, of a graph is the total number of matchings in it. The Hosoya index is always at least one, because the empty set of edges is counted as a matching for thi
Numerical smoothing and differentiation
No description available.
Chemical graph theory
Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena.The pioneers of chemical graph theory are Alexandru Ba
Partial cube
In graph theory, a partial cube is a graph that is isometric to a subgraph of a hypercube. In other words, a partial cube can be identified with a subgraph of a hypercube in such a way that the distan
Mathematical chemistry
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. Mathemati
Estrada index
In chemical graph theory, the Estrada index is a topological index of protein folding. The index was first defined by Ernesto Estrada as a measure of the degree of folding of a protein, which is repre
Szeged index
In chemical graph theory, the Szeged index is a topological index of a molecule, used in biochemistry. The Szeged index, introduced by Iván Gutman, generalizes the concept of the Wiener index introduc
Car–Parrinello molecular dynamics
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to impleme
Caterpillar tree
In graph theory, a caterpillar or caterpillar tree is a tree in which all the vertices are within distance 1 of a central path. Caterpillars were first studied in a series of papers by Harary and Schw