Results 41 to 50 of about 589,709 (328)

Topological Descriptors on Some Families of Graphs

Journal of Chemistry, 2021
In view of the successful applications of graph theory, relationships between the biological activity and chemical structure have been developed. One of the popular topics in graph theory is problems relating to topological indices.
Iftikhar Ahmad, Maqbool Ahmad Chaudhry, Muhammad Hussain, Tariq Mahmood   +3 more
doaj   +1 more source

Improvements to the APBS biomolecular solvation software suite [PDF]

, 2017
The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and biomedical ...
Baker, Nathan A., Brandi, Juan, Brookes, David H., Chen, Jiahui, Chun, Minju, Dolinsky, Todd, Engel, Dave, Felberg, Lisa E., Geng, Weihua, Gohara, David W., Head-Gordon, Teresa, Holst, Michael J., Jurrus, Elizabeth, Koes, David R., Konecny, Robert, Krasny, Robert, Li, Peter, Liles, Karina, McCammon, J. Andrew, Monson, Kyle, Nielsen, Jens Erik, Star, Keith, Wei, Guo Wei, Wilson, Leighton   +23 more
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Transient fluctuation theorems for the currents and initial equilibrium ensembles [PDF]

, 2014
We prove a transient fluctuation theorem for the currents for continuous-time Markov jump processes with stationary rates, generalizing an asymptotic result by Andrieux and Gaspard [J. Stat. Phys. 127, 107 (2007)] to finite times.
Esposito, Massimiliano, Polettini, Matteo   +1 more
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On Computation of Edge Degree-Based Banhatti Indices of a Certain Molecular Network

Journal of Mathematics, 2021
Chemical graph theory deals with the basic properties of a molecular graph. In graph theory, we correlate molecular descriptors to the properties of molecular structures.
Jiang-Hua Tang, Muhammad Abid, Kashif Ali, Asfand Fahad, Muhammad Anwar Chaudhry, Muhammad Imran Qureshi, Jia-Bao Liu   +6 more
doaj   +1 more source

TOPOLOGY INDEX OF THE COPRIME GRAPH FOR DIHEDRAL GROUP OF PRIME POWER ORDER

Jurnal Diferensial, 2023
In the field of molecular chemistry, graph theory is utilized to represent the structure of a molecule, where the set of nodes corresponds to its chemical elements and the set of edges represents the bonds within the chemical molecule.
Marena Rahayu Gayatri, Rifdah Fadhilah, Sahin Two Lestari, Lia Fitta Pratiwi, Abdurahim Abdurahim, I Gede Adhitya Wisnu Wardhana   +5 more
doaj   +1 more source

Automated prediction of catalytic mechanism and rate law using graph-based reaction-path sampling [PDF]

, 2016
In a recent article [J. Chem. Phys., 143, 094106 (2015)], we have introduced a novel graph-based sampling scheme which can be used to generate chemical reaction paths in many-atom systems in an efficient and highly-automated manner. The main goal of this
Allen M. P., Ananikov V. P., Bhaduri S., Duca G., Frenkel D., Frisch M. J., Laidler K. J., Parshall G. W., Scott Habershon, Tuckerman M. E., Tur’anyi T.   +10 more
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A Very Deep Graph Convolutional Network for 13C NMR Chemical Shift Calculation with Density Functional Theory Level Performance for Structure Assignment [PDF]

, 2023
Wen-Jing Ai, Jing Li, Dongsheng Cao, Shao Liu, Yi-Yun Yuan, Yan Li, Gui‐Shan Tan, Kang Xu, Xia Yu, Fenghua Kang, Zhen‐Xing Zou, Wen‐Xuan Wang   +11 more
openalex   +3 more sources

Topological invariants for the line graphs of some classes of graphs

Open Chemistry, 2019
Graph theory plays important roles in the fields of electronic and electrical engineering. For example, it is critical in signal processing, networking, communication theory, and many other important topics.
Zhou Xiaoqing, Habib Mustafa, Zia Tariq Javeed, Naseem Asim, Hanif Anila, Ye Ansheng   +5 more
doaj   +1 more source

Topological Properties of Degree-Based Invariants via M-Polynomial Approach

Journal of Mathematics, 2022
Chemical graph theory provides a link between molecular properties and a molecular graph. The M-polynomial is emerging as an efficient tool to recover the degree-based topological indices in chemical graph theory.
Samirah Alsulami, Sabir Hussain, Farkhanda Afzal, Mohammad Reza Farahani, Deeba Afzal   +4 more
doaj   +1 more source

Tur\'an Graphs, Stability Number, and Fibonacci Index

, 2008
The Fibonacci index of a graph is the number of its stable sets. This parameter is widely studied and has applications in chemical graph theory. In this paper, we establish tight upper bounds for the Fibonacci index in terms of the stability number and ...
A. Knopfmacher, A.S. Pedersen, A.S. Pedersen, A.S. Pedersen, C. Berge, C. Heuberger, H. Prodinger, H. Wang, I. Gutman, J.M. Byskov, L. Lovász, M. Wang, N. Bougard, P. Erdös, P. Turán, R.-L. Brooks, R.E. Merrifield, R.F. Tichy, S. Wagner, X. Li, X. Li   +20 more
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