Results 1 to 10 of about 557,722 (277)

Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions

Journal of Chemical Theory and Computation, 2021
We present a multitopology molecular fragmentation approach, based on graph theory, to calculate multidimensional potential energy surfaces in agreement with post-Hartree-Fock levels of theory but at the density functional theory cost. A molecular assembly is coarse-grained into a set of graph-theoretic nodes that are then connected with edges to ...
Anup Kumar, Nicole DeGregorio, Srinivasan S. Iyengar   +2 more
openaire   +2 more sources

Dimension reduction for compositional data with weights based on graph theory

2022
A popular tool of dimension reduction in many statistical fields is principal component analysis (PCA). For the field of compositional data analysis (CoDA) weighting can be seen as a similar approach of dimension reduction as PCA. It is a desire to find those variables which explain a big part or even the majority of the variance of the whole data ...
openaire   +1 more source

Graphs and Orders in Ramsey Theory and in Dimension Theory

1985
The purpose of this paper is to present a concise and relatively self contained treatment of recent results linking partially ordered sets with topics more traditionally associated with graph theory and combinatorics: Ramsey theory and chromatic graph theory.
M. Paoli, W. T. Trotter, J. W. Walker
openaire   +1 more source

Compilation of two-point and four-point graphs in field theory in noninteger dimensions

Journal of Mathematical Physics, 1994
Two-point and four-point graphs appearing in a three-loop approximation in the field theory renormalization group scheme are calculated in general dimensions. Combining Feynman parameterization and direct integration loop integrals are represented in the form of the expressions, depending on the space dimension d as a parameter.
Holovatch, Yu., Krokhmal's'kii, T.
openaire   +2 more sources

Graph Parameters and Ramsey Theory

International Workshop on Combinatorial Algorithms, 2016
Ramsey’s Theorem tells us that there are exactly two minimal hereditary classes containing graphs with arbitrarily many vertices: the class of complete graphs and the class of edgeless graphs.
V. Lozin
semanticscholar   +1 more source

Graph theory and piecewise smooth dynamical systems of arbitrary dimension

1999
The authors present a method for finding all possible classes of periodic responses in a given piecewise smooth system and extend this approach to systems of arbitrary dimension. The authors apply their general approach to two particular problems, that is dynamics of the confined rocking block and a heat exchanger respectively.
Hogan, SJ, Homer, ME
openaire   +1 more source

On The (k,t)-Metric Dimension Of Graphs

Computer/law journal, 2020
Let $(X,d)$ be a metric space. A set $S\subseteq X$ is said to be a $k$-metric generator for $X$ if and only if for any pair of different points $u,v\in X$, there exist at least $k$ points $w_1,w_2, \ldots w_k\in S$ such that $d(u,w_i)\ne d(v,w_i ...
A. Estrada-Moreno, I. G. Yero, J. A. Rodríguez-Velázquez   +2 more
semanticscholar   +1 more source

Computing Basis and Dimension of Chloroquine and Hydroxychloroquine by Using Chemical Graph Theory

Polycyclic Aromatic Compounds, 2022
Yogesh Singh, Hassan Raza, Sunny Kumar Sharma, Vijay Kumar Bhat   +3 more
openaire   +1 more source

Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory.

Journal of Chemical Theory and Computation, 2014
Yeonjoon Kim, Sunghwan Choi, W. Kim
semanticscholar   +1 more source

Near Rings, Fuzzy Ideals, and Graph Theory

, 2013
B. Satyanarayana, K. Prasad
semanticscholar   +1 more source