Results 271 to 280 of about 589,709 (328)

Molecular Orbital Calculations Using Chemical Graph Theory

1993
Jerry Ray Dias
openaire   +2 more sources

Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials.

Physical Chemistry, Chemical Physics - PCCP
Some of our recent developments and applications of algorithmic graph theory for extracting the physical and chemical properties of materials from molecular dynamics simulations are presented.
Sana Bougueroua, Alexander A. Kolganov, Chloé Helain, Coralie Zens, Dominique Barth, Evgeny A. Pidko, M. Gaigeot   +6 more
semanticscholar   +1 more source

A Very Deep Graph Convolutional Network for 13C NMR Chemical Shift Calculations with Density Functional Theory Level Performance for Structure Assignment.

Journal of Natural Products
Nuclear magnetic resonance (NMR) chemical shift calculations are powerful tools for structure elucidation and have been extensively employed in both natural product and synthetic chemistry.
Wen-Jing Ai, Jing Li, Dongsheng Cao, Shao Liu, Yiyun Yuan, Yan Li, Guishan Tan, Kang-ping Xu, Xia Yu, Fenghua Kang, Zhen-xing Zou, Wen-Xuan Wang   +11 more
semanticscholar   +1 more source

Facile calculations of the characteristic polynomial and π-energy levels of molecules using chemical graph theory

, 1987
Illustrates the application of chemical graph theory in the rapid calculation of the characteristics polynomial and p pi-energy levels of many conjugates polyenes without solving the Huckel MO secu...
Jerry Ray Dias
semanticscholar   +1 more source

Spectral Graph Theory in Chemical Sciences

Current Organic Synthesis

openaire   +2 more sources

Application of graph theory in chemical graphs

AIP Conference Proceedings, 2023
M. Manjula Devi, K. Karuppasamy
openaire   +1 more source

Old and New Concepts in Chemical Graph Theory

AIP Conference Proceedings, 2007
Molecular connectivity is a branch of chemical graph theory, which, among other things, aims to compute the activities and properties of classes of molecules. Chemical graph theory employs graph concepts to encode the structure of a molecule. The concept of simple graph has been used to represent the sigma‐framework of a molecule, while the concept of ...
Lionello Pogliani, Theodore E. Simos, George Maroulis   +2 more
openaire   +1 more source

Chemical graph theory

Journal of Molecular Structure: THEOCHEM, 1988
P. Křivka, R.B. Mallion, N. Trinajstić
openaire   +1 more source

The generalized padé approximants and chemical graph theory

International Journal of Quantum Chemistry, 1988
AbstractThe theory of the Baker–Gammel approximants is applied to the spectral density function associated with the adjacency matrix. As a result, various upper and lower bounds to topological invariants are obtained in a systematic manner. In particular, the (N, M)‐type lower bound to the total π‐electron energy of benzenoid hydrocarbons is derived ...
openaire   +1 more source

Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory

, 2016
Chérif F. Matta, Ismat Sumar, Ronald L. Cook, P. Ayers   +3 more
semanticscholar   +1 more source