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Journal articles on the topic 'Quantum-chemical descriptors'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Fei, Jiangchi, Qiming Mao, Lu Peng, Tiantian Ye, Yuan Yang, and Shuang Luo. "The Internal Relation between Quantum Chemical Descriptors and Empirical Constants of Polychlorinated Compounds." Molecules 23, no. 11 (2018): 2935. http://dx.doi.org/10.3390/molecules23112935.

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Quantum chemical descriptors and empirical parameters are two different types of chemical parameters that play the fundamental roles in chemical reactivity and model development. However, previous studies have lacked detail regarding the relationship between quantum chemical descriptors and empirical constants. We selected polychlorinated biphenyls (PCBs) as an object to investigate the intrinsic correlation between 16 quantum chemical descriptors and Hammett constants. The results exhibited extremely high linearity for ∑ σ o , m , p + with Qxx/yy/zz, α and EHOMO based on the meta-position gro

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2

Harding, A. P., D. C. Wedge, and P. L. A. Popelier. "pKa Prediction from “Quantum Chemical Topology” Descriptors." Journal of Chemical Information and Modeling 49, no. 8 (2009): 1914–24. http://dx.doi.org/10.1021/ci900172h.

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3

Karelson, Mati, Victor S. Lobanov, and Alan R. Katritzky. "Quantum-Chemical Descriptors in QSAR/QSPR Studies." Chemical Reviews 96, no. 3 (1996): 1027–44. http://dx.doi.org/10.1021/cr950202r.

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4

Kikuchi, Osamu. "Systematic QSAR Procedures with Quantum Chemical Descriptors." Quantitative Structure-Activity Relationships 6, no. 4 (1987): 179–84. http://dx.doi.org/10.1002/qsar.19870060406.

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5

MENYE, Cyrille, Francis Rollin NDOM, Claude Marie NGABIRENG, and Siméon KOUAM FOGUE. "Quantum and Structural Molecular Fragment models used to predict anti-inflammatory activity." SDRP Journal of Computational Chemistry & Molecular Modeling 5, no. 1 (2021): 550–60. http://dx.doi.org/10.25177/jccmm.5.1.ra.10752.

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In this paper, we predict the anti-inflammatory activity of a series of 26 structures of N-arylanthranilic acid. So, Quantitatve Structure-Activity Relationship (QSAR) method remains the focus of many studies aimed at modeling and prediction of physicochemical properties or biological activities of molecule. Two models was used: quantum model and Structural Molecular Fragment (SMF) model. In the first model, semi-empirical (AM1) approach was used to calculate the quantum chemical descriptors using GAUSSIAN 09 package and the others chemical descriptors were calculated with chemaxon package. In

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6

KONÉ, Mamadou Guy-Richard, Affoué Lucie BÉDÉ, Bafétigué OUATTARA, Georges Stéphane DEMBÉLÉ, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Studies of the Chemical Reactivity of a Series of Benzimidazolyl-Chalcone by Quantum Chemical Approaches." Journal of Drug Delivery and Therapeutics 13, no. 10 (2023): 46–53. http://dx.doi.org/10.22270/jddt.v13i10.5970.

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This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method at the B3LYP/6-311G(d,p) level of calculation. It involved a series of five (05) Benzimidazolyl-Chalcone (BZC) and allowed the prediction of the chemical reactivity of these compounds. The DFT global chemical reactivity descriptors (HOMO and LUMO energies, chemical hardness, energy, electronic chemical potential and electrophilicity) were examined to predict the relative stability and reactivity of BZCs. Thus BZC-4 which has a boundary orbital energy gap of ΔEgap = 3.650 eV is the most pol

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7

Matofonov, Vladimir, and Elena Kovalyuk. "METHODS OF QUANTUM-CHEMICAL CALCULATION OF INHIBITOR DESCRIPTORS." Modern Technologies and Scientific and Technological Progress 1, no. 1 (2021): 54–55. http://dx.doi.org/10.36629/2686-9896-2021-1-1-54-55.

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8

Grillo, Igor Barden, Gabriel A. Urquiza-Carvalho, José Fernando Ruggiero Bachega, and Gerd Bruno Rocha. "Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors." Journal of Chemical Information and Modeling 60, no. 2 (2020): 578–91. http://dx.doi.org/10.1021/acs.jcim.9b00860.

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9

Lowrey, Alfred H., Christopher J. Cramer, Joseph J. Urban, and George R. Famini. "Quantum chemical descriptors for linear solvation energy relationships." Computers & Chemistry 19, no. 3 (1995): 209–15. http://dx.doi.org/10.1016/0097-8485(94)00058-m.

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10

Choho, K., W. Langenaeker, G. Van De Woude, and P. Geerlings. "Reactivity of fullerenes. Quantum-chemical descriptors versus curvature." Journal of Molecular Structure: THEOCHEM 338, no. 1-3 (1995): 293–301. http://dx.doi.org/10.1016/0166-1280(94)04068-4.

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11

Deringer, Volker L., Ralf P. Stoffel, Matthias Wuttig, and Richard Dronskowski. "Vibrational properties and bonding nature of Sb2Se3and their implications for chalcogenide materials." Chemical Science 6, no. 9 (2015): 5255–62. http://dx.doi.org/10.1039/c5sc00825e.

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12

Yu, X. L., Z. D. Tan, and X. Y. Wang. "Prediction of monomer reactivity parameters using quantum chemical descriptors." Journal of Structural Chemistry 53, no. 3 (2012): 443–48. http://dx.doi.org/10.1134/s0022476612030055.

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13

Mitra, Indrani, Achintya Saha, and Kunal Roy. "QSPR of antioxidant phenolic compounds using quantum chemical descriptors." Molecular Simulation 37, no. 5 (2011): 394–413. http://dx.doi.org/10.1080/08927022.2010.543980.

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14

KARELSON, M., V. S. LOBANOV, and A. R. KATRITZKY. "ChemInform Abstract: Quantum-Chemical Descriptors in QSAR/QSPR Studies." ChemInform 27, no. 35 (2010): no. http://dx.doi.org/10.1002/chin.199635327.

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15

Tulegenov, Akyl, Bagdaulet Kenzhaliev, Zhansaya Seilkhanova, and Madina Sartayeva. "Mass distribution descriptors in modelling of sorption properties." Chemical Bulletin of Kazakh National University, no. 1 (March 30, 2018): 16–23. http://dx.doi.org/10.15328/cb968.

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The objective of present work is to construct structure-property models for the prediction of applied thermochemical properties of polyatomic molecules based on the mass distribution descriptors. The performance of the model was assessed based on the values of coefficients of determination and root mean square deviations. The results were compared with existing literature values, and it was observed that the mass distribution descriptors not relying on quantum-chemical information exhibit a similar performance compared to quantum-chemical QSPR models and can at least form the reliable foundati

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16

Ringe, Stefan. "Importance of Charge Transfer Descriptor for the Computational Screening of Electrocatalysts." ECS Meeting Abstracts MA2024-02, no. 61 (2024): 4083. https://doi.org/10.1149/ma2024-02614083mtgabs.

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Electrochemistry has become a key player in establishing a global sustainable energy landscape. Unfortunately, most electrochemical processes are limited in their efficiency and selectivity which has prevented them from replacing carbon-intensive industrial processes. Computational simulations have the potential to conquer the vast chemical space and reveal so far unconsidered new electrocatalysts and boost the performance of these devices. This, however, requires the knowledge of computationally accessible activity and selectivity descriptors. In this work, and by the example of electrochemic

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17

Gupta, Ashish, Virender Kumar, and Polamarasetty Aparoy. "Role of Topological, Electronic, Geometrical, Constitutional and Quantum Chemical Based Descriptors in QSAR: mPGES-1 as a Case Study." Current Topics in Medicinal Chemistry 18, no. 13 (2018): 1075–90. http://dx.doi.org/10.2174/1568026618666180719164149.

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Quantitative Structure Activity Relationship (QSAR) is one of the widely used ligand based drug design strategies. Although a number of QSAR studies have been reported, debates over the limitations and accuracy of QSAR models are at large. In this review the applicability of various classes of molecular descriptors in QSAR has been explained. Protocol for QSAR model development and validation is presented. Here we discuss a case study on 7-Phenyl-imidazoquinolin-4(5H)-one derivatives as potent mPGES-1 inhibitors to identify crucial physicochemical properties responsible for mPGES-1 inhibition.

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18

Pandith, Altaf Hussain, S. Giri, and P. K. Chattaraj. "A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis." Organic Chemistry International 2010 (February 14, 2010): 1–17. http://dx.doi.org/10.1155/2010/545087.

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Quantum chemical parameters such as LUMO energy, HOMO energy, ionization energy (I), electron affinity (A), chemical potential (μ), hardness (η) electronegativity (χ), philicity (ωα), and electrophilicity (ω) of a series of aliphatic compounds are calculated at the B3LYP/6-31G(d) level of theory. Quantitative structure-activity relationship (QSAR) models are developed for predicting the toxicity (pIGC50) of 13 classes of aliphatic compounds, including 171 electron acceptors and 81 electron donors, towards Tetrahymena pyriformis. The multiple linear regression modeling of toxicity of these comp

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19

Spirtovic-Halilovic, Selma, Mirsada Salihovic, Hurija Dzudzevic-Cancar, et al. "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety." Journal of the Serbian Chemical Society 79, no. 4 (2014): 435–43. http://dx.doi.org/10.2298/jsc130628077s.

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In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds have been screened against Bacillus subtilis (ATCC No. 6633) and Bacillus cereus (ATCC No. 11778). Quantum-chemical calculations indicate that antibacterial activit

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20

Kawczak, Piotr, Leszek Bober, and Tomasz Bączek. "Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones." Combinatorial Chemistry & High Throughput Screening 21, no. 7 (2018): 468–75. http://dx.doi.org/10.2174/1386207321666180827105856.

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Background: A set of antibiotic fluoroquinolones with confirmed antimicrobial activity were analyzed with the use of two types of quantum chemical calculation methods and quantitative structure-activity relationships (QSAR). Objective: The purpose of this study was to demonstrate the common and differentiating characteristics of the above-mentioned chemical compounds alike physicochemically as well as pharmacologically based on the quantum chemical calculations and microbiological activity data. Methods: During the study PCA and MLR analysis were performed, as the types of proposed chemometric

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21

Nolte, Tom M., Thomas Nauser, Lorenz Gubler, A. Jan Hendriks, and Willie J. G. M. Peijnenburg. "Thermochemical unification of molecular descriptors to predict radical hydrogen abstraction with low computational cost." Physical Chemistry Chemical Physics 22, no. 40 (2020): 23215–25. http://dx.doi.org/10.1039/d0cp03750h.

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22

Li, Xian Chao, Hong Zong Si, Hua Gao, Hong Lin Zhai, and Yun Bo Duan. "Quantitative Structure Activity Relationship of New 7-Oxycoumarin Derivatives as Potent and Selective Monoamine Oxidase a Inhibitors." Advanced Materials Research 798-799 (September 2013): 1109–12. http://dx.doi.org/10.4028/www.scientific.net/amr.798-799.1109.

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New series of 4-methyl and 3,4-dimethyl-7-oxycoumarin derivatives showed in vitro high anity and selectivity toward MAO-A isoenzyme. To build the quantitative structure-activity relationships (QSAR) between the molecular structures and the inhibitory of 32 compounds, and to further discuss the structural factors that influenced the selectivity of compounds. The topological, constitutional, geometrical, electrostatic and quantum-chemical descriptors of 32 compounds were calculated by CODESSA, and these descriptors were preselected with the heuristic method (HM). As a result, the four descriptor

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23

NANTASENAMAT, CHANIN, THEERAPHON PIACHAM, TANAWUT TANTIMONGCOLWAT, THANAKORN NAENNA, CHARTCHALERM ISARANKURA-NA-AYUDHYA, and VIRAPONG PRACHAYASITTIKUL. "QSAR MODEL OF THE QUORUM-QUENCHING N-ACYL-HOMOSERINE LACTONE LACTONASE ACTIVITY." Journal of Biological Systems 16, no. 02 (2008): 279–93. http://dx.doi.org/10.1142/s021833900800254x.

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A quantitative structure-activity relationship (QSAR) study was performed to model the lactonolysis activity of N-acyl-homoserine lactone lactonase. A data set comprising of 20 homoserine lactones and related compounds was taken from the work of Wang et al. Quantum chemical descriptors were calculated using the semiempirical AM1 method. Partial least squares regression was utilized to construct a predictive model. This computational approach reliably reproduced the lactonolysis activity with high accuracy as illustrated by the correlation coefficient in excess of 0.9. It is demonstrated that t

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24

Ogunyemi, Babatunde Temitope, and Sunday Gbenga Borisade. "THEORETICAL MODELING OF IMINOISATIN DERIVATIVES AS CORROSION INHIBITORS OF STEEL IN ACID SOLUTION." FUDMA JOURNAL OF SCIENCES 4, no. 3 (2020): 672–78. http://dx.doi.org/10.33003/fjs-2020-0403-372.

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The effect of two iminoisatin derivatives [1-morpholinomethyl-3(1-N-dithiooxamide) iminoisatin (molecule 1)] and 1-diphenylaminomethyl-3(1-N-dithiooxamide) iminoisatin (molecule 2) on corrosion inhibition were theoretically investigated using quantum mechanical method. Their electronic parameters and quantum chemical descriptors that predict their adsorption and hence their inhibition efficiency were estimated using the DFT//B3LYP/6-31G (d) method. The results established a relationship between the quantum descriptors and corrosion inhibition efficiency, and also confirmed molecule 2 to be a b

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25

Hirjani, Hirjani, Mudasir Mudasir, and Harno Dwi Pranowo. "Prediction of High Performance Liquid Chromatography Retention Time for Some Organic Compounds Based on Ab initio QSPR Study." Acta Chimica Asiana 1, no. 1 (2018): 24. http://dx.doi.org/10.29303/aca.v1i1.6.

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Analysis of the quantitative relationship between structure and characteristics of 18 polyaromatic hydrocarbons has been done by quantum Ab initio Quantitative Structure-Property Relationship (QSPR) study at Hartree Fock level of theory. Moment dipole was used as the quantum chemical descriptors, whereas molecular weight and number of rings were applied for constitutional descriptor and the valence connectivity index as steric descriptors. The compound’s electronic structure was studied by molecular modeling and retention time (Tr) data were obtained from the literature. Multi-linear regressio

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26

Zhang, Yun, and Xiaojie Xu. "Machine learning glass transition temperature of polyacrylamides using quantum chemical descriptors." Polymer Chemistry 12, no. 6 (2021): 843–51. http://dx.doi.org/10.1039/d0py01581d.

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Polyacrylamides glass transition temperature predictions from different models, where the GPR model is from the current study. The GPR model based on quantum chemical descriptors shows a high degree of accuracy.

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27

Almila Hassan, Khairulazhar Jumbri, Mohd Sofi Numin, and Kok Eng Kee. "Theoretical Investigation of New Possible Fatty Hydrazides Corrosion Inhibitors Via Density Functional Theory." Journal of Advanced Research in Micro and Nano Engieering 15, no. 1 (2024): 14–21. http://dx.doi.org/10.37934/armne.15.1.1421.

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In this study, two new possible corrosion inhibitors derived from fatty hydrazides were investigated via the density functional theory (DFT) to measure the quantum chemical calculation of these new molecules and analyse their corrosion inhibition ability. The quantum calculation parameters included the calculation for the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and the energy gap between HOMO and LUMO. Other chemical descriptors were also measured, including the global hardness, electronegativity, and the fraction of transferred electrons. The resu

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Aydogdu, S., and Arzu Hatipoglu. "QUANTUM CHEMICAL STUDY FOR THE TOXICITY PREDICTION OF SULFONAMIDE ANTIBIOTICS WITH QUANTITATIVE STRUCTURE – ACTIVITY RELATIONSHIP." Latin American Applied Research - An international journal 51, no. 1 (2020): 7–13. http://dx.doi.org/10.52292/j.laar.2021.66.

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Sulfonamides are one of the most important classes of chemicals found in the aquatic environment as a pollutant due to excessive consumption. The DFT- B3LYP method with the basis set 6-311++G (d,p) was employed to calculate various quantum chemical descriptors of sulfonamide molecules. A quantitative structure activity relationship (QSAR) study was performed for the toxicity value LD50 of sulfonamides with their quantum chemical descriptors by multi linear regression. The QSAR models were validated by internally and externally. The best multilinear equation with correlation coefficient, R and

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29

Abuelizz, Hatem A., El Hassane Anouar, Nasser S. Al-Shakliah, Mohamed Marzouk, and Rashad Al-Salahi. "Structural cytotoxicity relationship of 2-phenoxy(thiomethyl)pyridotriazolopyrimidines: Quantum chemical calculations and statistical analysis." Open Chemistry 18, no. 1 (2020): 740–51. http://dx.doi.org/10.1515/chem-2020-0138.

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AbstractPreviously, a series of pyridotriazolopyrimidines (1–6) were synthesized and fully described. The target compounds (1–6) were evaluated for their cytotoxicity against MCF-7, HepG2, WRL 68, and A549 (breast adenocarcinoma, hepatocellular carcinoma, embryonic liver, and pulmonary adenocarcinoma, respectively) cell lines using MTT assay. The tested compounds demonstrated cytotoxicity, but no significant activity. To elucidate the structure–cytotoxicity relation of the prepared pyridotriazolopyrimidines, several chemical descriptors were determined, including electronic, steric, and hydrop

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30

Ou, Yu Heng, and Chia Ming Chang. "A Quantitative Structure-Activity Relationship Study on the Antimalarial Activities of 4-Aminoquinoline, Febrifugine and Artemisinin Compounds." International Journal of Quantitative Structure-Property Relationships 5, no. 1 (2020): 63–79. http://dx.doi.org/10.4018/ijqspr.2020010104.

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Quantum chemical molecular descriptors representing different types of chemical reactivity were employed to investigate the antimalarial activities of 4-aminoquinoline, febrifugine, artemisinin and their derivatives. The quantitative structure-activity relationship results reveal that: (i) the antimalarial activities of 4-aminoquinoline compounds against the chloroquine-sensitive Plasmodium falciparum 3D7 strain are mainly affected by the electron flow and polarization interactions; (ii) The reactivity descriptors for the activities of febrifugine compounds against the chloroquine-resistant Pl

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31

Sarkar, Bikash Kumar. "DFT Based QSAR Studies of Phenyl Triazolinones of Protoporphyrinogen Oxidase Inhibitors." Asian Journal of Organic & Medicinal Chemistry 5, no. 4 (2020): 307–11. http://dx.doi.org/10.14233/ajomc.2020.ajomc-p280.

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The quantitative structure activity relationships (QSARs) have been investigated on a series of substituted phenyl triazolinones having protoporphyrinogen oxidase (PPO) inhibition activities. The density functional theory (DFT) method is applied to calculate the quantum chemical descriptors. The derived QSAR model is based on three molecular descriptors namely highest occupied molecular orbital (HOMO) energy, electrophilic group frontier electron density (Fg E) and nucleus independent chemical shift (NICS). The best QSAR model has a square correlation coefficient r2 =0.886 and cross-validated

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Achouri, Bilal, Yamina Belmiloud, and Meziane Brahimi. "Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis." Progress in Reaction Kinetics and Mechanism 45 (September 18, 2019): 146867831986447. http://dx.doi.org/10.1177/1468678319864473.

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In this work, we focus our attention on chemical reactions confined within carbon nanotubes. As a result of the confinement within carbon nanotubes, novel physical and chemical properties are found for the confined materials. We consider the feasibility of proton transfer inside carbon nanotubes. To do that, we have chosen formamide as the simplest real model for exhibiting the tautomerization in DNA. We have used the quantitative structure–property relationship method, based on geometry optimization and quantum chemical structural descriptors, to illustrate the potential of using the confined

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NAZİB ALİAS, Ahmad, and Zubainun MOHAMED ZABİDİ. "QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors." Journal of the Turkish Chemical Society Section A: Chemistry 9, no. 3 (2022): 953–68. http://dx.doi.org/10.18596/jotcsa.1083840.

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Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs) area, the linear polarizability, first and second order hyperpolarizability for modelling the toxicology of the nitro substituent on the benzene ring. All the molecular descriptors were performed using semi-empirical PM6 approaches. The QSAR model was developed using stepwise multiple linear regression. We found that the stable QSAR modelling

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34

Smith, P. J., and P. L. A. Popelier. "Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants." Organic & Biomolecular Chemistry 3, no. 18 (2005): 3399. http://dx.doi.org/10.1039/b507024d.

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35

Glossman-Mitnik, Daniel. "CBS-QB3 calculation of quantum chemical molecular descriptors of isomeric thiadiazoles." Journal of Molecular Graphics and Modelling 25, no. 4 (2006): 455–58. http://dx.doi.org/10.1016/j.jmgm.2006.03.001.

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Badders, N. R., C. Wei, A. A. Aldeeb, W. J. Rogers, and M. S. Mannan. "Predicting the Impact Sensitivities of Polynitro Compounds Using Quantum Chemical Descriptors." Journal of Energetic Materials 24, no. 1 (2006): 17–33. http://dx.doi.org/10.1080/07370650500374326.

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37

Seybold, Paul G. "Analysis of the pKas of aliphatic amines using quantum chemical descriptors." International Journal of Quantum Chemistry 108, no. 15 (2008): 2849–55. http://dx.doi.org/10.1002/qua.21809.

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Yu, Xinliang, Bing Yi, Zhimin Xie, Xueye Wang, and Fang Liu. "Prediction of the conformational property for polymers using quantum chemical descriptors." Chemometrics and Intelligent Laboratory Systems 87, no. 2 (2007): 247–51. http://dx.doi.org/10.1016/j.chemolab.2007.03.001.

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39

Talmaciu, Mona Maria, Ede Bodoki, and Radu Oprean. "Global chemical reactivity parameters for several chiral beta-blockers from Density Functional Theory Viewpoint." Medicine and Pharmacy Reports 89, no. 4 (2016): 513–18. http://dx.doi.org/10.15386/cjmed-610.

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Background and aim. Beta-adrenergic antagonists have been established as first line treatment in the medical management of hypertension, acute coronary syndrome and other cardiovascular diseases, as well as for the prevention of initial episodes of gastrointestinal bleeding in patients with cirrhosis and esophageal varices, glaucoma, and have recently become the main form of treatment of infantile hemangiomas.The aim of the present study is to calculate for 14 beta-blockers several quantum chemical descriptors in order to interpret various molecular properties such as electronic structure, con

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40

Pang, Siu-Kwong. "Redox Biotransformation and Delivery of Anthracycline Anticancer Antibiotics: How Interpretable Structure-activity Relationships of Lethality Using Electrophilicity and the London Formula for Dispersion Interaction Work." Current Cancer Drug Targets 18, no. 6 (2018): 600–607. http://dx.doi.org/10.2174/1568009617666170330145709.

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Background: Quantum chemical methods and molecular mechanics approaches face a lot of challenges in drug metabolism study because of either insufficient accuracy, huge computational cost, or lack of clear molecular level pictures for building computational models. Low-cost QSAR methods can often be carried out, even though molecular level pictures are not well defined; however, they show difficulty in identifying the mechanisms of drug metabolism and delineating the effects of chemical structures on drug toxicity because a certain amount of molecular descriptors are difficult to be interpreted

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Sabirov, Denis Sh, Ottorino Ori, Alina A. Tukhbatullina, and Igor S. Shepelevich. "Structural Descriptors of Benzenoid Hydrocarbons: A Mismatch between the Estimates and Parity Effects in Helicenes." C 8, no. 3 (2022): 42. http://dx.doi.org/10.3390/c8030042.

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Benzenoid hydrocarbons have regular structures, attracting the opportunity to test the structural descriptors of their series. In the present study, we compared information entropy, Wiener indices, topological efficiencies, topological roundness, and symmetries of oligoacenes, phenacenes, and helicenes. We found and discussed the mismatches between the descriptors and the symmetry of benzenoids. Among the studied series, helicenes demonstrate the parity effect when the information entropy and topological roundness form saw-like functions depending on the number of the member, odd or even. Acco

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42

Cheng, Li Ping, and Xu Li Zhang. "QSRR Study on GC Retention Time of Aromatic Components in Red Raspberry Wine." Advanced Materials Research 781-784 (September 2013): 1434–38. http://dx.doi.org/10.4028/www.scientific.net/amr.781-784.1434.

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In the present study, quantitative structure-retention relationship (QSRR) study had been carried out for aromatic components in red raspberry wine based on various quantum-chemical and physicochemical descriptors. To build QSRR models, a multiple linear regression (MLR) stepwise method was used. The generated models have good predictive ability and are of high statistical significance with good correlation coefficients (R2≥ 0.854) and p values far less than 0.05. Preliminary results indicated that the application of the models, especially the prediction of GC retention time of aromatic compon

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Nalewajski, Roman F. "Understanding Electronic Structure and Chemical Reactivity: Quantum-Information Perspective." Applied Sciences 9, no. 6 (2019): 1262. http://dx.doi.org/10.3390/app9061262.

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Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy component, which also determines the overall gradient information. Continuities of molecular probability and current distributions, reflecting the modulus and phase components of molecular wavefunctions, respectively, are summarized. Resultant measures of the entropy/information descriptors of electronic states, combining the classical (probability)

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Mariko, Kalifa, Donourou Diabate, and Paulin Marius Niamien. "TENOXICAM PERFORMANCES FOR ALUMINIUM CORROSION INHIBITION IN 2M H2SO4: EXPERIMENTAL AND QUANTUM CHEMICAL APPROACHES." International Journal of Advanced Research 9, no. 07 (2021): 654–67. http://dx.doi.org/10.21474/ijar01/13167.

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The inhibiting performances of Tenoxicam against aluminium corrosion in 2M H2SO4 have been tested. The results show thatinhibition efficiency increases withincrease in tenoxicam concentration,but decreases with increasing temperature. The experimental data show that the adsorption process follows the Villamil isotherm. The thermodynamic adsorption and activationfunctions were determined and analysed. The adsorption of the molecule onto the aluminium surface is an exothermic and spontaneous process. The Adejo-Ekwenchi isotherm indicatesa mixed adsorption type, but essentially physisorption at l

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Panayiotou, Costas. "Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors." Liquids 4, no. 4 (2024): 663–88. http://dx.doi.org/10.3390/liquids4040037.

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A new method, based on quantum chemical calculations, is proposed for the thermodynamically consistent reformulation of QSPR-type Linear Free-Energy Relationship (LFER) models. This reformulation permits the extraction of valuable information on intermolecular interactions and its transfer in other LFER-type models, in acidity/basicity scales, or even in equation-of-state models. New molecular descriptors of electrostatic interactions are derived from the distribution of molecular surface charges obtained from COSMO-type quantum chemical calculations. The widely used and very successful Abraha

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Jović, Branislav, Nataša Negru, Dušan Dimić, and Branko Kordić. "Vibrational Spectroscopic and Quantum-Chemical Study of Indole–Ketone Hydrogen-Bonded Complexes." Molecules 30, no. 13 (2025): 2685. https://doi.org/10.3390/molecules30132685.

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This study investigates the structural and energetic properties of hydrogen-bonded complexes between indole and a range of aliphatic, cyclic, and aromatic ketones using a combined vibrational spectroscopic and quantum-chemical approach. FTIR measurements in CCl4 revealed redshifts in the N-H stretching vibration of indole upon complexation, with formation constants (Ka) ranging from 0.3 to 6.6 M−1. Cyclohexanone displayed the strongest binding, while benzophenone exhibited the weakest interaction. Quantum-chemical calculations, employing CREST and MMFF94 conformational sampling, along with M06

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Ma, Youfu, Xianwei Zhang, Lin Zhu, et al. "Machine Learning and Quantum Calculation for Predicting Yield in Cu-Catalyzed P–H Reactions." Molecules 28, no. 16 (2023): 5995. http://dx.doi.org/10.3390/molecules28165995.

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The paper discussed the use of machine learning (ML) and quantum chemistry calculations to predict the transition state and yield of copper-catalyzed P–H insertion reactions. By analyzing a dataset of 120 experimental data points, the transition state was determined using density functional theory (DFT). ML algorithms were then applied to analyze 16 descriptors derived from the quantum chemical transition state to predict the product yield. Among the algorithms studied, the Support Vector Machine (SVM) achieved the highest prediction accuracy of 97%, with over 80% correlation in Leave-One-Out

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SERDAROGLU, Goncagul, та Mustafa ELIK. "DFT Based Quantum Chemical Descriptors of 1-Substituted THβC, DHβC, βC Derivatives". Cumhuriyet Science Journal 38, № 4 (2017): 647–60. http://dx.doi.org/10.17776/csj.349241.

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Medyanik, N. L. "Quantum-chemical descriptors and the assessment of surface activity in coal flotation." Coke and Chemistry 54, no. 4 (2011): 103–7. http://dx.doi.org/10.3103/s1068364x1104003x.

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Jardinez, Christiaan, and José L. Medina-Franco. "QSAR Modeling Using Quantum Chemical Descriptors of Benzimidazole Analogues With Antiparasitic Properties." International Journal of Quantitative Structure-Property Relationships 3, no. 2 (2018): 61–79. http://dx.doi.org/10.4018/ijqspr.2018070105.

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This article describes how benzimidazole is a privileged scaffold that has been used as a basis to develop antiparasitic compounds. Herein, the relationship between the chemical structure and biological activity against Trichomonas vaginalis of sixty nine benzimidazole analogues was studied using Density Functional Theory and multiple linear regression analysis. The best QSAR model obtained highlights the correlation between the pIC50 with frontier orbital energy gap, Van der Waals volume, number of hydrophobic atoms, Harmonic Oscillator Model of Aromaticity Index, partition coefficient, and n

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