Article
Energy & Fuels
B. Apicella, C. Russo, A. Carpentieri, A. Tregrossi, A. Ciajolo
Summary: Distinguishing features between organic carbon and soot are crucial for understanding their origins and environmental impacts. Laser desorption time-of-flight mass spectrometry is an effective method for identifying PAHs in both low and high mass modes of organic carbon.
Article
Chemistry, Physical
D. Antony Xavier, Eddith Sarah Varghese, Annmaria Baby, Deepa Mathew, Mohammed K. A. Kaabar
Summary: Dendrimers are highly branched macromolecules with unique structure and properties, which have vast applications in the field of nano-science and chemistry. The study of the properties of dendrimers and their association to the chemical structure using molecular descriptors is helpful in drug design.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Mathematics, Applied
Subarsha Banerjee
Summary: Topological indices are used to study the graphs of molecules in mathematical chemistry. In this paper, the eigenvalues and topological indices of the comaximal graph Gamma(Z(n)) of the ring Z(n) are determined. The Wiener index, the first and the second Zagreb index, as well as the adjacency and Laplacian energy of Gamma(Z(n)) are found. A SAGE code for evaluating these indices is provided.
RESULTS IN MATHEMATICS
(2022)
Article
Mathematics, Interdisciplinary Applications
Sourav Mondal, Muhammad Imran, Nilanjan De, Anita Pal
Summary: Algebraic polynomials are used in mathematical chemistry to calculate exact expressions of distance-based, degree-distance-based, and degree-based topological indices. Topological indices are significant tools in the study of quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR), which correlate molecular structure with different properties and activities. Graphs containing finite commutative rings have wide applications in various fields such as robotics, information and communication theory, elliptic curve cryptography, physics, and statistics. This article computes the topological indices of the total graph T(Z(n)) (n ∈ Z(+)), the zero divisor graph I'(Z(r)(n)) (r is prime, n ∈ Z(+)), and the zero divisor graph G(Z(r) x Z(s) x Z(t)) (r, s, t are primes) using some algebraic polynomials.
Article
Mathematics
Xiujun Zhang, Muhammad Naeem, Abdul Rauf, Adnan Aslam, Zafar Iqbal, Abudulai Issa
Summary: This study investigates the topological descriptors of Ge-Sb-Te superlattice structure and their relevance to the chemical and biological activity. Understanding these descriptors is crucial for assessing the properties of this new electronic material.
JOURNAL OF MATHEMATICS
(2022)
Article
Engineering, Multidisciplinary
Ali Ahmad, S. C. Lopez
Summary: This paper investigates the distance-based topological polynomials and indices of zero-divisor graph when the commutative ring is Z(p2q2), including the Wiener index, the Hosoya polynomial, and the Shultz and the modified Shultz indices and polynomials.
MATHEMATICAL PROBLEMS IN ENGINEERING
(2021)
Article
Mathematics, Applied
Jia-Bao Liu, Qing Xie, Jiao-Jiao Gu
Summary: There has been a surge of research on complex networks recently. This paper studies the mathematical properties of random pentagonal chain networks PECn using graph theory. The expected values of the Gutman index, Schultz index, multiplicative degree-Kirchhoff index, and additive degree-Kirchhoff index are obtained based on the PECn networks, and their variance expressions are derived. It is found that all their limiting distributions have the probabilistic and statistical significance of a normal distribution.
JOURNAL OF FUNCTION SPACES
(2023)
Article
Chemistry, Physical
Muhammad Imran, Mehar Ali Malik, Ramsha Javed
Summary: In this study, the relationships between the physico-chemical properties of chemical compounds and their molecular structure properties were investigated using graph-theoretical techniques. The Wiener polarity index and Leap Zagreb indices were computed for different graph variants of titanium oxide TiO2, including two-dimensional lattice, nanotubes, and nanotorus.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Physics, Multidisciplinary
Muhammad Naeem, Abdul Rauf, Saba Maqbool, Adnan Aslam
Summary: This study developed explicit expressions of degree-based indices for the structure of geranyl and farnesyl penicillin G bioconjugate, both with and without sensitive bond. The computed indices were illustrated using graphical representations and numerical tables, providing insights into these antibiotics.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Engineering, Multidisciplinary
Javeria Dinar, Zahid Hussain, Shahid Zaman, Shams Ur Rehman
Summary: This paper examines the Wiener index for Intuitionistic fuzzy graphs (IFG) in detail and compares it with the connectivity index. Other distance and degree based topological indices for IFG are also defined. Additionally, the Average Wiener index is defined for IFG. An application of Wiener index and Average Wiener index in water pipeline network is presented.
AIN SHAMS ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Madhu Singh, Akshay Gharpure, Randy L. Vander Wal, James Kollar, Charles R. Herd
Summary: Differences in lamellae length, stacking, and core-to-shell radial structure were observed for carbon blacks produced using different feedstocks. These differences are likely due to variations in fuel composition, which affect particle growth rates moderated by temperature.
APPLIED SCIENCES-BASEL
(2022)
Article
Computer Science, Information Systems
Soumitra Poulik, Ganesh Ghorai
Summary: This article discusses the importance of connectivity sustain in bipolar fuzzy graphs and introduces the Wiener index and Wiener absolute index. It compares the connectivity index and Wiener index in bipolar fuzzy graphs, and applies these concepts to regular journeys from Paris to Brest.
INFORMATION SCIENCES
(2021)
Article
Computer Science, Information Systems
Ali Ahmad, Roslan Hasni, Nahid Akhter, Kashif Elahi
Summary: This article explores the graph modeling and topological indices of chemical compounds, as well as the properties of zero-divisor graphs in commutative rings. The study outcomes are valuable for understanding the fundamental relation between ring-theoretic and graph-theoretic properties.
CMC-COMPUTERS MATERIALS & CONTINUA
(2022)
Article
Multidisciplinary Sciences
Longhai Lai, Bernard Gaskey, Alyssa Chuang, Jonah Erlebacher, Alain Karma
Summary: This paper demonstrates how the topology of liquid metal dealloyed structures can be controlled by the choice of melt composition. The limitations of this method can be overcome by adding an element to the metallic melt. The results shed light on the fundamental differences between liquid metal and electrochemical dealloying and establish a new approach to produce liquid metal dealloyed structures with desired size and topologies.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Multidisciplinary
Ibrahima Bah, Pierre Heidmann
Summary: The study focuses on smooth bubble spacetimes in five-dimensional Einstein-Maxwell theory resembling four-dimensional magnetic black holes, referred to as "topological stars," which can describe the qualitative properties of microstate geometries for astrophysical black holes. Additionally, five-dimensional black strings without curvature singularities are described, with the interior caps represented as two-dimensional Milne spaces with bubbles.
PHYSICAL REVIEW LETTERS
(2021)
Editorial Material
Nanoscience & Nanotechnology
Hui Zeng, Meng-Qiu Long, Ottorino Ori, Mihai V. Putz, Jeanlex S. de Sousa
JOURNAL OF NANOMATERIALS
(2015)
Article
Chemistry, Physical
Ottorino Ori, Franco Cataldo, Mihai V. Putz, Forrest Kaatz, Adhemar Bultheel
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2016)
Article
Chemistry, Physical
Ali Reza Ashrafi, Fatemeh Koorepazan-Moftakhar, Mircea V. Diudea, Ottorino Ori
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2016)
Article
Chemistry, Multidisciplinary
Forrest H. Kaatz, Adhemar Bultheel, Ottorino Ori
JOURNAL OF MATHEMATICAL CHEMISTRY
(2017)
Article
Chemistry, Physical
Arturo Tozzi, James F. Peters, Ottorino Ori
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2017)
Article
Chemistry, Physical
R. Majidi, H. R. Taghiyari, O. Ori
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2017)
Article
Neurosciences
Arturo Tozzi, James F. Peters, Ottorino Ori
NEUROSCIENCE LETTERS
(2017)
Review
Chemistry, Organic
Bogdan Bumbacila, Ottorino Ori, Franco Cataldo, Mihai V. Putz
CURRENT ORGANIC CHEMISTRY
(2017)
Article
Chemistry, Physical
Adhemar Bultheel, Ottorino Ori
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2018)
Article
Chemistry, Physical
A. Khaksari, M. Hakimi-Nezhaad, O. Ori, M. Ghorbani
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2018)
Article
Chemistry, Physical
Denis Sh Sabirov, Ottorino Ori, Istvan Laszlo
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2018)
Article
Chemistry, Physical
Samane Bakaein, Mostafa Tavakoli, Ali Reza Ashrafi, Ottorino Ori
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2018)
Article
Mathematics
Ali Reza Ashrafi, Mehdi Eliasi, Ali Ghalavand, Ottorino Ori
ACTA ET COMMENTATIONES UNIVERSITATIS TARTUENSIS DE MATHEMATICA
(2018)
Article
Chemistry, Physical
Franco Cataldo, Ottorino Ori, Mihai V. Putz
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2018)
Article
Chemistry, Organic
Mihai V. Putz, Marina A. Tudoran, Ottorino Ori
CURRENT ORGANIC CHEMISTRY
(2015)
Article
Chemistry, Physical
B. P. Akhouri, R. Perween, J. R. Solana
Summary: Monte Carlo simulations are used to obtain the equation of state and internal energy of fluids with Mie n-m potentials, and its performance is tested against a third order perturbation theory. The theory is then applied to tune the potentials for real fluids and achieve accurate fit with experimental data.
MOLECULAR SIMULATION
(2024)
Article
Chemistry, Physical
Malaisamy Veerapandian, Nagarajan Hemavathy, Alagesan Karthika, Jayaraman Manikandan, Umashankar Vetrivel, Jeyaraman Jeyakanthan
Summary: This study investigates the conformational stability and flexibility of SpeB enzyme and its interactions with substrate. The research finds that neutral pH 7 and alkaline pH 11 are the optimal conditions for stable binding between SpeB and substrate.
MOLECULAR SIMULATION
(2024)
Article
Chemistry, Physical
Maipelo Nyepetsi, Olayinka A. Oyetunji, Foster Mbaiwa
Summary: Biodiesel, a potential alternative to fossil-based fuels, has limitations such as high viscosity, pour point, and cloud point. This study used ReaxFF molecular dynamics to investigate the decarboxylation of methyl palmitate using different catalysts. The presence of alpha-NiMoO4 and beta-NiMoO4 accelerated the reactions and resulted in higher quantities of stable products. Ni3Mo catalyst showed an initial rapid formation of products followed by a decrease. All reactions followed first-order kinetics, and the catalysts reduced the activation energies.
MOLECULAR SIMULATION
(2024)
