Constructing a Complete Set of Homodesmic Reactions Using the Depth-First Search Procedure

Khursan, S. L.; Ismagilova, A. S.; Ziganshina, Fairuza; Akhmetyanova, Albina

doi:10.1134/s0036024421070141

Cited by 8 publications

(5 citation statements)

References 17 publications

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“…The guiding significance of direct contact with its customers has increased the stickiness of enterprises to customers [20].…”

Section: Related Workmentioning

confidence: 99%

Precision Marketing Optimization Model of e-Commerce Platform Based on Collaborative Filtering Algorithm

2022

Wireless Communications and Mobile Computing

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e-commerce mode shows great modern commercial value. In particular, online shopping has become a fashion and trend for people because of its convenience and rapidness. How to find the information users that need accurately and quickly in the increasing network information and recommend products is a big problem. Although precision marketing was mainly used in e-commerce activities in the past, due to factors such as the technical basis and data analysis ability at that time, there was not enough technical ability and theoretical basis to deeply mine and make use of the existing data. The collaborative filtering algorithm is one of the most widely used and successful recommendation techniques, but it has obvious defects. In this paper, the nearest neighbor collaborative filtering recommendation algorithm based on statistical eigenvalue classification is proposed in the collaborative filtering algorithm. By calculating the similarity between items, the user’s rating of unrated items is preliminarily predicted, the nearest neighbor of items is formed, and the classified cluster of items is formed. The matrix is filled by the similarity between related items. The cold treatment problem is solved under the optimization of the ant colony algorithm. In the experiment of the model, the optimization rate for the cold start problem is 87.3%.

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“…The guiding significance of direct contact with its customers has increased the stickiness of enterprises to customers [20].…”

Section: Related Workmentioning

confidence: 99%

Precision Marketing Optimization Model of e-Commerce Platform Based on Collaborative Filtering Algorithm

2022

Wireless Communications and Mobile Computing

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“…Coreagents can be easily chosen according to the type of thermochemical groups between which the bond is broken. This procedure is facilely algorithmized [31] and can be used for automatically constructing the complete sets of HDRs for the analyzed structures with excluding linearly dependent homodesmotic reactions.…”

Section: Computational Detailsmentioning

confidence: 99%

“…This level of theory is used in the G4 composite method to optimize the structure and calculate the vibrational frequencies of molecules. Further, complete sets of first level HDRs for C 4 -C 10 n-alkanes were constructed in accordance with the procedure described in [8,30,31]. The reaction coefficients of Shomate equation for each HDR were calculated according to its stoichiometry (Table S4).…”

Section: Estimation Of Liquid-phase C P (298 K) By the Homodesmotic M...mentioning

confidence: 99%

“…It may provide few illustrative examples of recent publications using the homodesmotic method for calculating the enthalpy characteristics of organic molecules and radicals [8][9][10][11][12][13][14][15][16], quantitative description of aromaticity [17][18][19], determination of strain energies in cyclic structures and compounds of a complex structure [20][21][22][23][24][25][26][27]. As with additive approaches, the homodesmotic method Molecules 2022, 27, 7814 2 of 15 is convenient for the algorithmization and application of computational technologies in thermochemical analysis [28][29][30][31][32][33].…”

Section: Introductionmentioning

confidence: 99%

“…It is obvious that more reliable results can be obtained by the multiple evaluation of the thermochemical quantity. In our recent works [8,30,31], we proposed the construction of a complete set of HDRs for the compound under study (CS HDRs) using graph theory. The main advantage of this approach is the estimation of studied quantity from several independent HDRs, which allows on this basis to control the reproducibility of the calculation, to eliminate doubtful results and, therefore, to increase the reliability of theoretical estimate.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Heat Capacity Estimation Using a Complete Set of Homodesmotic Reactions for Organic Compounds

Khursan

2022

Molecules

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Reliable information about isobaric heat capacities CP is necessary to determine the energies of organic compounds and chemical processes at an arbitrary temperature. In this work, the possibility of theoretical estimation of CP by the homodesmotic method is analyzed. Three cases of CP calculation applying the methodology of the complete set of homodesmotic reactions (CS HDRs) are considered: the gas- and liquid-phase CP of organic compounds of various classes at 298 K (the mean absolute value of reaction heat capacity, MA ΔCP = 1.44 and 2.83 J/mol·K for the gas and liquid phase, correspondingly); and the gas-phase CP of n-alkanes C2–C10 in the temperature range of 200–1500 K with an average error in calculating the heat capacity of 0.93 J/mol·K. In the latter case, the coefficients of the Shomate equation are determined for all n-alkanes that satisfy the homodesmoticity condition. New values of gas- and liquid-phase heat capacities are obtained for 41 compounds. The CS HDRs-based approach for estimating the CP of organic compounds is characterized by high accuracy, which is not inferior to that of the best CP-additive schemes and allows us to analyze the reproducibility of the calculation results and eliminate unreliable reference data.

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Dissociation energies of labile C—H bonds in adducts of thiyl radicals with quinoids

Varlamov,

Ovchinnikov,

Khursan

2024

Russ Chem Bull

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Constructing a Complete Set of Homodesmic Reactions Using the Depth-First Search Procedure

Cited by 8 publications

References 17 publications

Precision Marketing Optimization Model of e-Commerce Platform Based on Collaborative Filtering Algorithm

Precision Marketing Optimization Model of e-Commerce Platform Based on Collaborative Filtering Algorithm

Heat Capacity Estimation Using a Complete Set of Homodesmotic Reactions for Organic Compounds

Dissociation energies of labile C—H bonds in adducts of thiyl radicals with quinoids

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