Results 261 to 270 of about 507,335 (290)

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

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

Poly(ADP-Ribose) polymerase (PARP) inhibitors: Exploiting a synthetic lethal strategy in the clinic

Ca-A Cancer Journal for Clinicians, 2011
Timothy A Yap, Johann Sebastian de Bono
exaly  

Computational predictions of energy materials using density functional theory

Nature Reviews Materials, 2016
Anubhav Jain, Yongwoo Shin, Kristin A Persson   +2 more
exaly  

Mathematical analysis of one-dimensional lead sulphide crystal structure using molecular graph theory

, 2022
Yogesh Singh, Sunny Kumar Sharma, Purnima Hazra   +2 more
openalex   +1 more source

Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

Nature Reviews Materials, 2019
Zhi-Jian Zhao, Sihang Liu, Shenjun Zha
exaly  

Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer

Chemical Reviews, 2018
Nicholas Hestand, Frank C Spano
exaly