The modified generality degree distance, is defined as: ,?which is a modification of the generality degree distance. In this paper, we give some computing formulas of the modified generality degree distance of some gr...The modified generality degree distance, is defined as: ,?which is a modification of the generality degree distance. In this paper, we give some computing formulas of the modified generality degree distance of some graph operations, such as, composition, join, etc.展开更多
The concepts of complementary cofactor pairs, normal double-graphs and feasible torn vertex seta are introduced. By using them a decomposition theorem for first-order cofactor C(Y) is derived. Combining it with the mo...The concepts of complementary cofactor pairs, normal double-graphs and feasible torn vertex seta are introduced. By using them a decomposition theorem for first-order cofactor C(Y) is derived. Combining it with the modified double-graph method, a new decomposition analysis-modified double-graph decomposition analysis is presented for finding symbolic network functions. Its advantages are that the resultant symbolic expressions are compact and contain no cancellation terms, and its sign evaluation is very simple.展开更多
Machine learning(ML)integrated with density functional theory(DFT)calculations have recently been used to accelerate the design and discovery of single-atom catalysts(SACs)by establishing deep structure–activity rela...Machine learning(ML)integrated with density functional theory(DFT)calculations have recently been used to accelerate the design and discovery of single-atom catalysts(SACs)by establishing deep structure–activity relationships.The traditional ML models are always difficult to identify the structural differences among the single-atom systems with different modification methods,leading to the limitation of the potential application range.Aiming to the structural properties of several typical two-dimensional MA_(2)Z_(4)-based single-atom systems(bare MA_(2)Z_(4) and metal single-atom doped/supported MA_(2)Z_(4)),an improved crystal graph convolutional neural network(CGCNN)classification model was employed,instead of the traditional machine learning regression model,to address the challenge of incompatibility in the studied systems.The CGCNN model was optimized using crystal graph representation in which the geometric configuration was divided into active layer,surface layer,and bulk layer(ASB-GCNN).Through ML and DFT calculations,five potential single-atom hydrogen evolution reaction(HER)catalysts were screened from chemical space of 600 MA_(2)Z_(4)-based materials,especially V_(1)/HfSn_(2)N_(4)(S)with high stability and activity(Δ_(GH*)is 0.06 eV).Further projected density of states(pDOS)analysis in combination with the wave function analysis of the SAC-H bond revealed that the SAC-dz^(2)orbital coincided with the H-s orbital around the energy level of−2.50 eV,and orbital analysis confirmed the formation ofσbonds.This study provides an efficient multistep screening design framework of metal single-atom catalyst for HER systems with similar two-dimensional supports but different geometric configurations.展开更多
Let G be simple connected graph with the vertex and edge sets V (G) and E (G), respectively. The Schultz and Modified Schultz indices of a connected graph G are defined as and , where d (u, v) is the distance between ...Let G be simple connected graph with the vertex and edge sets V (G) and E (G), respectively. The Schultz and Modified Schultz indices of a connected graph G are defined as and , where d (u, v) is the distance between vertices u and v?;dv is the degree of vertex v of G. In this paper, computation of the Schultz and Modified Schultz indices of the Jahangir graphs J5,m is proposed.展开更多
Chemical compounds are modeled as graphs.The atoms of molecules represent the graph vertices while chemical bonds between the atoms express the edges.The topological indices representing the molecular graph correspond...Chemical compounds are modeled as graphs.The atoms of molecules represent the graph vertices while chemical bonds between the atoms express the edges.The topological indices representing the molecular graph corresponds to the different chemical properties of compounds.Let a,b be are two positive integers,andΓ(Z_(a)×Z_(b))be the zero-divisor graph of the commutative ring Z_(a)×Z_(b).In this article some direct questions have been answered that can be utilized latterly in different applications.This study starts with simple computations,leading to a quite complex ring theoretic problems to prove certain properties.The theory of finite commutative rings is useful due to its different applications in the fields of advanced mechanics,communication theory,cryptography,combinatorics,algorithms analysis,and engineering.In this paper we determine the distance-based topological polynomials and indices of the zero-divisor graph of the commutative ring Z_(p^(2))×Z_(q)(for p,q as prime numbers)with the help of graphical structure analysis.The study outcomes help in understanding the fundamental relation between ring-theoretic and graph-theoretic properties of a zero-divisor graphΓ(G).展开更多
文摘The modified generality degree distance, is defined as: ,?which is a modification of the generality degree distance. In this paper, we give some computing formulas of the modified generality degree distance of some graph operations, such as, composition, join, etc.
文摘The concepts of complementary cofactor pairs, normal double-graphs and feasible torn vertex seta are introduced. By using them a decomposition theorem for first-order cofactor C(Y) is derived. Combining it with the modified double-graph method, a new decomposition analysis-modified double-graph decomposition analysis is presented for finding symbolic network functions. Its advantages are that the resultant symbolic expressions are compact and contain no cancellation terms, and its sign evaluation is very simple.
基金supported by the National Key R&D Program of China(2021YFA1500900)National Natural Science Foundation of China(U21A20298,22141001).
文摘Machine learning(ML)integrated with density functional theory(DFT)calculations have recently been used to accelerate the design and discovery of single-atom catalysts(SACs)by establishing deep structure–activity relationships.The traditional ML models are always difficult to identify the structural differences among the single-atom systems with different modification methods,leading to the limitation of the potential application range.Aiming to the structural properties of several typical two-dimensional MA_(2)Z_(4)-based single-atom systems(bare MA_(2)Z_(4) and metal single-atom doped/supported MA_(2)Z_(4)),an improved crystal graph convolutional neural network(CGCNN)classification model was employed,instead of the traditional machine learning regression model,to address the challenge of incompatibility in the studied systems.The CGCNN model was optimized using crystal graph representation in which the geometric configuration was divided into active layer,surface layer,and bulk layer(ASB-GCNN).Through ML and DFT calculations,five potential single-atom hydrogen evolution reaction(HER)catalysts were screened from chemical space of 600 MA_(2)Z_(4)-based materials,especially V_(1)/HfSn_(2)N_(4)(S)with high stability and activity(Δ_(GH*)is 0.06 eV).Further projected density of states(pDOS)analysis in combination with the wave function analysis of the SAC-H bond revealed that the SAC-dz^(2)orbital coincided with the H-s orbital around the energy level of−2.50 eV,and orbital analysis confirmed the formation ofσbonds.This study provides an efficient multistep screening design framework of metal single-atom catalyst for HER systems with similar two-dimensional supports but different geometric configurations.
文摘Let G be simple connected graph with the vertex and edge sets V (G) and E (G), respectively. The Schultz and Modified Schultz indices of a connected graph G are defined as and , where d (u, v) is the distance between vertices u and v?;dv is the degree of vertex v of G. In this paper, computation of the Schultz and Modified Schultz indices of the Jahangir graphs J5,m is proposed.
文摘Chemical compounds are modeled as graphs.The atoms of molecules represent the graph vertices while chemical bonds between the atoms express the edges.The topological indices representing the molecular graph corresponds to the different chemical properties of compounds.Let a,b be are two positive integers,andΓ(Z_(a)×Z_(b))be the zero-divisor graph of the commutative ring Z_(a)×Z_(b).In this article some direct questions have been answered that can be utilized latterly in different applications.This study starts with simple computations,leading to a quite complex ring theoretic problems to prove certain properties.The theory of finite commutative rings is useful due to its different applications in the fields of advanced mechanics,communication theory,cryptography,combinatorics,algorithms analysis,and engineering.In this paper we determine the distance-based topological polynomials and indices of the zero-divisor graph of the commutative ring Z_(p^(2))×Z_(q)(for p,q as prime numbers)with the help of graphical structure analysis.The study outcomes help in understanding the fundamental relation between ring-theoretic and graph-theoretic properties of a zero-divisor graphΓ(G).
