NSTL国家科技图书文献中心

1. Targeted design and synthesis of phenyl-substituted isonicotinyl derivatives with a focus on antimicrobial, antioxidant and antidiabetic properties NSTL国家科技图书文献中心

Begum, Shaik Yasmin | Imran, Predhanekar M...... - 《Journal of Molecular Structure》 - 2025,1320 - 共13页

摘要： with an isonicotinyl moiety were synthesized and | evaluated for antimicrobial, antioxidant and* antidiabetic* | and 13 C NMR and FT-IR spectroscopy. Computational | , Fukui function, NCI and* Topological analyses, were* | conducted to understand their chemical* behavior. Molecular*

关键词： Isonicotinyl moiety | FT-IR and NMR spectroscopy | Chemical reactivity descriptors (global and local) | Biological activities | Molecular docking

2. Reactivity of Combined Drugs, Advances from Molecular Modelling NSTL国家科技图书文献中心

G. Dodero | G. Román ... - 《Chemistry Select》 - 2025,10(10) - n/a～n/a - 共10页

摘要： Density (DFT), it has calculated global and local | to the chemical reactivity of the isolated and | reactivity, and, the relation between the chemical | descriptors and the adsorption energy of combined drugs. The | Abstract Aspirin, hydrochlorothiazide and

关键词： Aspirin | Bonding | Captopril | DFT | Hydrochlorothiazide

3. Local and non-local chemical potential and hardness: a grand canonical ensemble approach NSTL国家科技图书文献中心

Zeron, Paulino | Pantoja-Hernandez, M...... - 《Journal of molecular modeling》 - 2025,31(3) - 共12页

摘要： non-local* chemical potential and hardness, thus* | over all the space, leads to the global quantity and | non-local counterpart of these local reactivity | descriptor previously developed by us. Then, the local and | , through this procedure, one can establish the local

关键词： Conceptual density functional theory | Global, local, and non-local chemical potential and hardness | Fukui function | Fukui function kernel | Site and bond reactivity

4. N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling NSTL国家科技图书文献中心

Senthilkumar, Gopal | Rayappan, Savarinath...... - 《Chemical Physics》 - 2025,588 - 共16页

摘要： and local reactivity descriptors using DFT/B3LYP/ 6 | 90.40 % at 100 ppm and* 303 +/- 1 K, with efficiency* | parameters revealed BIA retards both metal dissolution and | analysis supported a protective film formation. Global | -224.7 kJ/mol between BIA and* Fe(1 1 0) at 303 K, with*

关键词： Corrosion inhibitor | Mid steel | PDP | EIS | Density functional theory | Fukui | MDS | RDF

5. Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction NSTL国家科技图书文献中心

Allal, Hamza | Nemdili, Hacene ... - 《Structural Chemistry》 - 2024,35(1) - 223～239 - 共17页 - 被引量：6

摘要： are based on the global and local chemical | descriptors, namely, HOMO-LUMO gaps, chemical hardness | , chemical potential, electrophilicity, dipole moment, and | chemical descriptors; the first group is composed of | , whereas the local descriptors* resulting from Fukui*

关键词： Binding free energy | Chemical descriptors | Fukui functions | Molecular docking | DENSITY-FUNCTIONAL THEORY | GINGER ZINGIBER-OFFICINALE | ABSORPTION INTENSITY CALCULATIONS | ELECTRONIC-STRUCTURE | PHENOLIC-COMPOUNDS | BIOLOGICAL-ACTIVITIES...

6. Density Functional Theory (DFT) Study on the Nontoxic Alternative of Bisphenol A (BPA) Derivatives: A Comprehensive Review NSTL国家科技图书文献中心

Agarwal, Parag | Kumar, Anuj - 《Macromolecular symposia》 - 2024,413(5) - n/a～n/a - 共6页

摘要： biological activity with the global and local reactivity | volume chemical* with a wide spectrum of applications in* | plastics, adhesives, and* thermal papers. However* | , bisphenol A and* its derivative are not considered safe due* | to its endocrine disrupting properties and

关键词： bisphenol A (BPA) | density functional theory (DFT) | QSAR study

7. Interfacial adsorption mechanism of hydroxycinnamic acids on iron surfaces: A computational perspective toward eco-friendly corrosion mitigation strategies NSTL国家科技图书文献中心

Lgaz, Hassane | Lee, Han-seung - 《Applied Surface Science: A Journal Devoted to the Properties of Interfaces in Relation to the Synthesis and Behaviour of Materials》 - 2024,644(Jan.30) - 1.1～1.17 - 共17页 - 被引量：10

摘要： analysis, focusing on global and local reactivity | SCC-DFTB, MD simulation, and quantum chemical | and vacuum conditions. Further quantum chemical | reactivity, stability, and potential interaction sites of | reactivity of SPA, FRA, and CFA compared to CMA. These

关键词： Hydroxycinnamic acids | SCC-DFTB | Molecular dynamics | DFT | Interfacial adsorption | Green inhibitor

8. Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid - a comparative study NSTL国家科技图书文献中心

Karpagavalli, K. | Magdaline, J. Daisy ... - 《Structural Chemistry》 - 2024,35(4) - 1307～1333 - 共27页

摘要： within the molecules. Global reactivity descriptors | have utilized to assess the chemical* reactivity. It* | electrophilic and* nucleophilic descriptors with Hirshfeld* | charges. Electron localization function (ELF) and local | The phenoxyacetic acid and* its derivatives*

关键词： DFT | Docking | ELF | Hirshfeld charges | Herbicide-likeness | SPECTROSCOPIC FT-IR | VIBRATIONAL ANALYSIS | OPTICAL-PROPERTIES | RAMAN | SPECTRA...

9. Optimization and mechanistic insight of phenol removal using an effective green kaolin adsorbent through experimental and computational approaches NSTL国家科技图书文献中心

Zubir, Aisyah | Normaya, Erna ... - 《Journal of Molecular Structure》 - 2024,1318(Pt.2) - ARTN 139219～ - 共16页

摘要：, global reactivity, and local reactivity descriptors | environment has detrimentally affected human health and* the* | water bodies has been a global* concern. In this study* | , a natural and* low-cost adsorbent, kaolin, was used* | . Experimental and* computational approaches were applied to*

关键词： Adsorption | Density functional theory (DFT) | Kaolin | Phenol removal | Response surface methodology (RSM) | HYDROGEN-BONDS | AQUEOUS-SOLUTION | FUKUI FUNCTION | ADSORPTION | SURFACE...

10. Electrochemical and theoretical studies on a bioactive Juniperus oxycedrus essential oil as a potential and ecofriendly corrosion inhibitor for mild steel in 1.0 M HC1 environment NSTL国家科技图书文献中心

Khadija Mortadi | Abdelhay El Amri ... - 《Inorganic Chemistry Communications》 - 2024,162 - 112196,2-17～ - 共17页 - 被引量：4

摘要： results.The global and local chemical reactivity descriptors | (30.16 %),and* α-pinene/C_(10)H_(16)(9.88 %).The* | measurements(PDP)and* electrochemical impedance spectroscopy* | (EIS))and* thermodynamic parameters and kinetic(AHa* | ,EIS data and* SEM/EDS analysis revealed that the*

摘要： with an isonicotinyl moiety were synthesized and | evaluated for antimicrobial, antioxidant and* antidiabetic* | and 13 C NMR and FT-IR spectroscopy. Computational | , Fukui function, NCI and* Topological analyses, were* | conducted to understand their chemical* behavior. Molecular*

关键词： Isonicotinyl moiety | FT-IR and NMR spectroscopy | Chemical reactivity descriptors (global and local) | Biological activities | Molecular docking

摘要： Density (DFT), it has calculated global and local | to the chemical reactivity of the isolated and | reactivity, and, the relation between the chemical | descriptors and the adsorption energy of combined drugs. The | Abstract Aspirin, hydrochlorothiazide and

关键词： Aspirin | Bonding | Captopril | DFT | Hydrochlorothiazide

摘要： non-local* chemical potential and hardness, thus* | over all the space, leads to the global quantity and | non-local counterpart of these local reactivity | descriptor previously developed by us. Then, the local and | , through this procedure, one can establish the local

关键词： Conceptual density functional theory | Global, local, and non-local chemical potential and hardness | Fukui function | Fukui function kernel | Site and bond reactivity

摘要： and local reactivity descriptors using DFT/B3LYP/ 6 | 90.40 % at 100 ppm and* 303 +/- 1 K, with efficiency* | parameters revealed BIA retards both metal dissolution and | analysis supported a protective film formation. Global | -224.7 kJ/mol between BIA and* Fe(1 1 0) at 303 K, with*

关键词： Corrosion inhibitor | Mid steel | PDP | EIS | Density functional theory | Fukui | MDS | RDF

摘要： are based on the global and local chemical | descriptors, namely, HOMO-LUMO gaps, chemical hardness | , chemical potential, electrophilicity, dipole moment, and | chemical descriptors; the first group is composed of | , whereas the local descriptors* resulting from Fukui*

关键词： Binding free energy | Chemical descriptors | Fukui functions | Molecular docking | DENSITY-FUNCTIONAL THEORY | GINGER ZINGIBER-OFFICINALE | ABSORPTION INTENSITY CALCULATIONS | ELECTRONIC-STRUCTURE | PHENOLIC-COMPOUNDS | BIOLOGICAL-ACTIVITIES...

摘要： biological activity with the global and local reactivity | volume chemical* with a wide spectrum of applications in* | plastics, adhesives, and* thermal papers. However* | , bisphenol A and* its derivative are not considered safe due* | to its endocrine disrupting properties and

关键词： bisphenol A (BPA) | density functional theory (DFT) | QSAR study

摘要： analysis, focusing on global and local reactivity | SCC-DFTB, MD simulation, and quantum chemical | and vacuum conditions. Further quantum chemical | reactivity, stability, and potential interaction sites of | reactivity of SPA, FRA, and CFA compared to CMA. These

关键词： Hydroxycinnamic acids | SCC-DFTB | Molecular dynamics | DFT | Interfacial adsorption | Green inhibitor

摘要： within the molecules. Global reactivity descriptors | have utilized to assess the chemical* reactivity. It* | electrophilic and* nucleophilic descriptors with Hirshfeld* | charges. Electron localization function (ELF) and local | The phenoxyacetic acid and* its derivatives*

关键词： DFT | Docking | ELF | Hirshfeld charges | Herbicide-likeness | SPECTROSCOPIC FT-IR | VIBRATIONAL ANALYSIS | OPTICAL-PROPERTIES | RAMAN | SPECTRA...

关键词： Adsorption | Density functional theory (DFT) | Kaolin | Phenol removal | Response surface methodology (RSM) | HYDROGEN-BONDS | AQUEOUS-SOLUTION | FUKUI FUNCTION | ADSORPTION | SURFACE...

摘要： results.The global and local chemical reactivity descriptors | (30.16 %),and* α-pinene/C_(10)H_(16)(9.88 %).The* | measurements(PDP)and* electrochemical impedance spectroscopy* | (EIS))and* thermodynamic parameters and kinetic(AHa* | ,EIS data and* SEM/EDS analysis revealed that the*

关键词： Juniperus Oxycerdus | Essential oil | Chemical composition | SEM/EDS analysis | Corrosion inhibition | DFT | MD and MC simulations

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： with an isonicotinyl moiety were synthesized and | evaluated for antimicrobial, antioxidant and antidiabetic | and 13 C NMR and FT-IR spectroscopy. Computational | , Fukui function, NCI and Topological analyses, were | conducted to understand their chemical behavior. Molecular

关键词： Isonicotinyl moiety | FT-IR and NMR spectroscopy | Chemical reactivity descriptors (global and local) | Biological activities | Molecular docking

摘要： Density (DFT), it has calculated global and local | to the chemical reactivity of the isolated and | reactivity, and, the relation between the chemical | descriptors and the adsorption energy of combined drugs. The | Abstract Aspirin, hydrochlorothiazide and

关键词： Aspirin | Bonding | Captopril | DFT | Hydrochlorothiazide

摘要： non-local chemical potential and hardness, thus | over all the space, leads to the global quantity and | non-local counterpart of these local reactivity | descriptor previously developed by us. Then, the local and | , through this procedure, one can establish the local

关键词： Conceptual density functional theory | Global, local, and non-local chemical potential and hardness | Fukui function | Fukui function kernel | Site and bond reactivity

摘要： and local reactivity descriptors using DFT/B3LYP/ 6 | 90.40 % at 100 ppm and 303 +/- 1 K, with efficiency | parameters revealed BIA retards both metal dissolution and | analysis supported a protective film formation. Global | -224.7 kJ/mol between BIA and Fe(1 1 0) at 303 K, with

关键词： Corrosion inhibitor | Mid steel | PDP | EIS | Density functional theory | Fukui | MDS | RDF

摘要： are based on the global and local chemical | descriptors, namely, HOMO-LUMO gaps, chemical hardness | , chemical potential, electrophilicity, dipole moment, and | chemical descriptors; the first group is composed of | , whereas the local descriptors resulting from Fukui

关键词： Binding free energy | Chemical descriptors | Fukui functions | Molecular docking | DENSITY-FUNCTIONAL THEORY | GINGER ZINGIBER-OFFICINALE | ABSORPTION INTENSITY CALCULATIONS | ELECTRONIC-STRUCTURE | PHENOLIC-COMPOUNDS | BIOLOGICAL-ACTIVITIES...

摘要： biological activity with the global and local reactivity | volume chemical with a wide spectrum of applications in | plastics, adhesives, and thermal papers. However | , bisphenol A and its derivative are not considered safe due | to its endocrine disrupting properties and

关键词： bisphenol A (BPA) | density functional theory (DFT) | QSAR study

摘要： analysis, focusing on global and local reactivity | SCC-DFTB, MD simulation, and quantum chemical | and vacuum conditions. Further quantum chemical | reactivity, stability, and potential interaction sites of | reactivity of SPA, FRA, and CFA compared to CMA. These

关键词： Hydroxycinnamic acids | SCC-DFTB | Molecular dynamics | DFT | Interfacial adsorption | Green inhibitor

摘要： within the molecules. Global reactivity descriptors | have utilized to assess the chemical reactivity. It | electrophilic and nucleophilic descriptors with Hirshfeld | charges. Electron localization function (ELF) and local | The phenoxyacetic acid and its derivatives

关键词： DFT | Docking | ELF | Hirshfeld charges | Herbicide-likeness | SPECTROSCOPIC FT-IR | VIBRATIONAL ANALYSIS | OPTICAL-PROPERTIES | RAMAN | SPECTRA...

摘要：, global reactivity, and local reactivity descriptors | environment has detrimentally affected human health and the | water bodies has been a global concern. In this study | , a natural and low-cost adsorbent, kaolin, was used | . Experimental and computational approaches were applied to

关键词： Adsorption | Density functional theory (DFT) | Kaolin | Phenol removal | Response surface methodology (RSM) | HYDROGEN-BONDS | AQUEOUS-SOLUTION | FUKUI FUNCTION | ADSORPTION | SURFACE...

摘要： results.The global and local chemical reactivity descriptors | (30.16 %),and α-pinene/C_(10)H_(16)(9.88 %).The | measurements(PDP)and electrochemical impedance spectroscopy | (EIS))and thermodynamic parameters and kinetic(AHa | ,EIS data and SEM/EDS analysis revealed that the

关键词： Juniperus Oxycerdus | Essential oil | Chemical composition | SEM/EDS analysis | Corrosion inhibition | DFT | MD and MC simulations

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： with an isonicotinyl moiety were synthesized and | evaluated for antimicrobial, antioxidant and* antidiabetic* | and 13 C NMR and FT-IR spectroscopy. Computational | , Fukui function, NCI and* Topological analyses, were* | conducted to understand their chemical* behavior. Molecular*

摘要： non-local* chemical potential and hardness, thus* | over all the space, leads to the global quantity and | non-local counterpart of these local reactivity | descriptor previously developed by us. Then, the local and | , through this procedure, one can establish the local

摘要： and local reactivity descriptors using DFT/B3LYP/ 6 | 90.40 % at 100 ppm and* 303 +/- 1 K, with efficiency* | parameters revealed BIA retards both metal dissolution and | analysis supported a protective film formation. Global | -224.7 kJ/mol between BIA and* Fe(1 1 0) at 303 K, with*

摘要： are based on the global and local chemical | descriptors, namely, HOMO-LUMO gaps, chemical hardness | , chemical potential, electrophilicity, dipole moment, and | chemical descriptors; the first group is composed of | , whereas the local descriptors* resulting from Fukui*

摘要： biological activity with the global and local reactivity | volume chemical* with a wide spectrum of applications in* | plastics, adhesives, and* thermal papers. However* | , bisphenol A and* its derivative are not considered safe due* | to its endocrine disrupting properties and

摘要： within the molecules. Global reactivity descriptors | have utilized to assess the chemical* reactivity. It* | electrophilic and* nucleophilic descriptors with Hirshfeld* | charges. Electron localization function (ELF) and local | The phenoxyacetic acid and* its derivatives*

摘要： results.The global and local chemical reactivity descriptors | (30.16 %),and* α-pinene/C_(10)H_(16)(9.88 %).The* | measurements(PDP)and* electrochemical impedance spectroscopy* | (EIS))and* thermodynamic parameters and kinetic(AHa* | ,EIS data and* SEM/EDS analysis revealed that the*