Relevant bibliographies by topics / Quantum-chemical descriptors

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  2. Dissertations / Theses
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Academic literature on the topic 'Quantum-chemical descriptors'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Quantum-chemical descriptors"

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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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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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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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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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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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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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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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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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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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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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Dissertations / Theses on the topic "Quantum-chemical descriptors"

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Harding, Alexander. "The prediction of mutagenicity and pKa for pharmaceutically relevant compounds using 'quantum chemical topology' descriptors." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/the-prediction-of-mutagenicity-and-pka-for-pharmaceutically-relevant-compounds-using-quantum-chemical-topology-descriptors(40e87ff2-e161-4f4c-9e90-3a4e9087dc9e).html.

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Quantum Chemical Topology (QCT) descriptors, calculated from ab initio wave functions, have been utilised to model pKa and mutagenicity for data sets of pharmaceutically relevant compounds. The pKa of a compound is a pivotal property in both life science and chemistry since the propensity of a compound to donate or accept a proton is fundamental to understanding chemical and biological processes. The prediction of mutagenicity, specifically as determined by the Ames test, is important to aid medicinal chemists select compounds avoiding this potential pitfall in drug design. Carbocyclic and het
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Wang, Fang. "Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities." FIU Digital Commons, 2009. http://digitalcommons.fiu.edu/etd/174.

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Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: 1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbi
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Griffiths, Mark. "Towards ligand design : Quantum Chemical Topology descriptors of heterocyclic compounds and pKa prediction from ab initio bond lengths." Thesis, University of Manchester, 2013. https://www.research.manchester.ac.uk/portal/en/theses/towards-ligand-design-quantum-chemical-topology-descriptors-of-heterocyclic-compounds-and-pka-prediction-from-ab-initio-bond-lengths(cea30196-c1ce-4801-b6d9-c81c330ae7e4).html.

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Bioisosterism is a field that is widely applied to biological molecules, including drugs and agrochemicals. Bioisosterism is the replacement of an active fragment in a molecule with another fragment similar in activity. The replacement is designed to alter the behavior of the molecule in its target environment. In previous work a bioisostere database called the Quantum Isostere Database (QID) was built out of descriptors derived from the theory of Quantum Chemical Topology (QCT). The current work aims to expand the existing QID to include ring fragments. A series of rings were characterised by
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Green, Anthony James. "Computation of hydrogen bond basicity as a descriptor in bioisosterism : a quantum chemical topology perspective." Thesis, University of Manchester, 2013. https://www.research.manchester.ac.uk/portal/en/theses/computation-of-hydrogen-bond-basicity-as-a-descriptor-in-bioisosterism-a-quantum-chemical-topology-perspective(068da139-48b0-4881-a131-5c281fd4af8a).html.

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Hydrogen bonding is a regularly occurring non covalent interaction in biological systems. Hydrogen bonding can influence a drug’s interaction with its target. It is therefore important to practically measure the relative strengths of hydrogen bonds. Hydrogen bond basicity is a measure of a hydrogen bond acceptor’s capacity to accept hydrogen bonds. There are many hydrogen bond basicity scales. However, the pKBHX scale is claimed to be the most relevant to medicinal chemists because it gives a thermodynamically deducible values for each site in polyfunctional bases. A computed property, the cha
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Matito, i. Gras Eduard. "Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity." Doctoral thesis, Universitat de Girona, 2006. http://hdl.handle.net/10803/7940.

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En la literatura sobre mecànica quàntica és freqüent trobar descriptors basats en la densitat de parells o la densitat electrònica, amb un èxit divers segons les aplicacions que atenyin. Per tal de que tingui sentit químic un descriptor ha de donar la definició d'un àtom en una molècula, o ésser capaç d'identificar regions de l'espai molecular associades amb algun concepte químic (com pot ser un parell solitari o zona d'enllaç, entre d'altres). En aquesta línia, s'han proposat diversos esquemes de partició: la teoria d'àtoms en molècules (AIM), la funció de localització electrònica (ELF), les
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Books on the topic "Quantum-chemical descriptors"

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Henriksen, Niels Engholm, and Flemming Yssing Hansen. Unimolecular Reactions. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0007.

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This chapter considers unimolecular reactions; photo-induced reactions, that is, true unimolecular reactions; and reactions initiated by collisional activation, that is, apparent unimolecular reactions where it is assumed that the time scales for activation and subsequent reaction are well separated. Elements of classical and quantum dynamical descriptions are discussed, including Slater theory and the quantum mechanical description of photo-induced reactions. Statistical theories aiming at the calculation of micro-canonical as well as canonical rate constants are discussed, including a detail
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Book chapters on the topic "Quantum-chemical descriptors"

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Gubskaya, Anna V. "Quantum-Chemical Descriptors in QSAR/QSPR Modeling: Achievements, Perspectives and Trends." In Quantum Biochemistry. Wiley-VCH Verlag GmbH & Co. KGaA, 2010. http://dx.doi.org/10.1002/9783527629213.ch25.

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Popelier, Paul L. A. "Chapter 6. Quantum Chemical Topology: on Descriptors, Potentials and Fragments." In Drug Discovery. Royal Society of Chemistry, 2012. http://dx.doi.org/10.1039/9781849733403-00120.

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Karelson, Mati. "Quantum-Chemical Descriptors in QSAR." In Computational Medicinal Chemistry for Drug Discovery. CRC Press, 2003. http://dx.doi.org/10.1201/9780203913390.ch24.

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Grillo, Igor Barden, Gabriel Aires Urquiza-Carvalho, and Gerd Bruno Rocha. "Quantum chemical descriptors as a modeling framework for large biological structures." In Chemical Reactivity. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-32-390259-5.00009-3.

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"Quantum Chemical Descriptors in Structure-Activity Relationships — Calculation, Interpretation, and Comparison of Methods." In Predicting Chemical Toxicity and Fate. CRC Press, 2004. http://dx.doi.org/10.1201/9780203642627-14.

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"A Hierarchical Approach to the Development of QSAR Models Using Topological, Geometrical and Quantum Chemical Parameters." In Topological Indices and Related Descriptors in QSAR and QSPAR. CRC Press, 2000. http://dx.doi.org/10.1201/9781482296945-21.

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Schüürmann, Gerrit. "Quantum Chemical Descriptors in Structure-Activity Relationships — Calculation, Interpretation, and Comparison of Methods." In Predicting Chemical Toxicity and Fate. CRC Press, 2004. http://dx.doi.org/10.1201/9780203642627.ch6.

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Xiang, Shuguang, and Jiye Wang. "Study on DFT Based Computation for Quantum Chemical Descriptors of Neodymium Carboxylate Molecules." In 13th International Symposium on Process Systems Engineering (PSE 2018). Elsevier, 2018. http://dx.doi.org/10.1016/b978-0-444-64241-7.50403-1.

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Olasupo, Sabitu Babatunde, Adamu Uzairu, and Balarabe Sarki Sagagi. "Quantitative Structure Toxicity Relationship (QSTR) Models for Predicting Toxicity of Polychlorinated Biphenyls (PCBs) Using Quantum Chemical Descriptors." In Prime Archives in Chemistry. Vide Leaf, Hyderabad, 2020. http://dx.doi.org/10.37247/pac.1.2020.9.

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Tabares-Mendoza, Carolina, and Patricia Guadarrama. "Predicting the catalytic efficiency by quantum-chemical descriptors. Theoretical study of pincer metallic complexes involved in the catalytic Heck reaction." In Recent Progress in Computational Sciences and Engineering. CRC Press, 2019. http://dx.doi.org/10.1201/9780429070655-125.

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Conference papers on the topic "Quantum-chemical descriptors"

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Kumar, Dharmendr, Vinay Jain, and Beena Rai. "Understanding the Role of Various Functional Groups in a Molecule on Its Corrosion Inhibition Performance Using Density Functional Theory - the Case of trans-Cinnamaldehyde as an Excellent Inhibitor for Steels." In CONFERENCE 2023. AMPP, 2023. https://doi.org/10.5006/c2023-19538.

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Abstract We have investigated the role of various structural fragments, viz. C=C, C=O and the aromatic benzene ring present in trans-cinnamaldehyde (TCA) on its inhibition performance using density functional theory (DFT). For this purpose, the adsorption behavior of 2-methylbutanal (2MB), benzene (BZ), crotonaldehyde (CA), and trans-cinnamaldehyde (TCA) on Fe (001) surface were investigated. The quantum chemical descriptors and computed adsorption energies indicate that the inhibition efficiencies vary in the following order: 2MB< CA <TCA. Additionally, a deeper analysis of adso
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Altschuh, Joachim, Stefan Sixt, and Rainer Brüggemann. "Modelling of photobacteria toxicity using quantum-chemical descriptors." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47827.

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Jayadas, N. H., and K. Prabhakaran Nair. "Coconut Oil as Bio Lubricant: Study of the Anti-Wear Properties Using Quantum Chemical Calculations and Tribological Tests." In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-63786.

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In this paper Spartan 02, a molecular dynamics software is used to analyze and predict the tribological properties of coconut oil in a qualitative manner on the basis of carbon chain length of the constituent fatty acids, their polarity (Net electrostatic charge, Qr) and the energies of the molecular orbitals EHOMO (Energy of the Highest Occupied Molecular Orbital) and ELUMO (Energy of the Lowest Unoccupied Molecular Orbital) and the enthalpies of formations (Hform) of the iron soaps of respective fatty acids. Tribological properties of the constituent fatty acids of coconut oil were evaluated
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Savelyev, Mikhail, Pavel Vasilevsky, Aleksandr Gerasimenko, and Aleksandr Tolbin. "ESTIMATION OF THE NONLINEAR OPTICAL RESPONSE OF PENTA(CHLORINE)CYCLOTRIPHOSPHAZENE OF SUBSTITUTED MONOPHTHALOCYANINES Zn Cu AND Co BASED ON CORRELATION MODEL." In Mathematical modeling in materials science of electronic component. LCC MAKS Press, 2024. http://dx.doi.org/10.29003/m4293.mmmsec-2024/178-185.

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The search for suitable nonlinear optical materials is difficult due to the need for a large number of expensive studies. The use of the Correlator program is proposed to reduce the number of experiments in determining the best phthalocyanine complex as a optical limiter. A number of low-symmetry penta(chloro)cyclotriphosphazenesubstituted monophthalocyanines were used for testing. The reduced symmetry of the molecules made it possible to obtain effective media for limiters that provide attenuation of nanosecond laser radiation up to 20 times, depending on the central metal ion. The correlatio
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