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Relevant bibliographies by topics / DFT based reactivity descriptors

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Academic literature on the topic 'DFT based reactivity descriptors'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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Journal articles on the topic "DFT based reactivity descriptors"

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Manisha, Vijay Dangi, and Brahamdutt Arya. "Comparative Study of the Optoelectronic, Reactivity Descriptors, and Thermodynamic Properties for Derivatives of Fluorene, and its Hetero-Analogous (Si, NH, O, S, and Se) by Employing the DFT and TD-DFT Approaches." Malaysian Journal of Fundamental and Applied Sciences 20, no. 4 (2024): 871–87. http://dx.doi.org/10.11113/mjfas.v20n4.3538.

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A comparative study of the optoelectronic, reactivity descriptors, and thermodynamic properties for derivatives of fluorene, and its hetero - analogous (Si, NH, O, S, and Se) was performed by employing the DFT and TD-DFT approaches in the gaseous state. Based on the DFT approach, the thermodynamic properties and molecular electrostatic potential were computed while based on the TD-DFT approach, optoelectronic properties were calculated by employing the B3LYP/6-311(d,p) level. The reactivity descriptors were calculated by using an electronic property (HOMO and LUMO energies). The calculated abs

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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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Paredes-Gil, Katherine, and Pablo Jaque. "Theoretical characterization of first and second generation Grubbs catalysts in styrene cross-metathesis reactions: insights from conceptual DFT." Catalysis Science & Technology 6, no. 3 (2016): 755–66. http://dx.doi.org/10.1039/c5cy00826c.

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Daniel, Glossman-Mitnik. "An Alternative Approach to Computational Peptidology Based on Conceptual DFT and Empirical Bioactivity Scores." Medicinal Chemistry 9, no. 3 (2019): 4. https://doi.org/10.4172/2161-0444.1000530.

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This work presents the results of a study of the global and local chemical reactivity of the antineoplastic Elisidepsin and Plitidepsin marine drugs based on the calculation of descriptors coming from Conceptual DFT for their consideration as a tool to explain the molecular interactions, and as a useful complement to those approximations based on Molecular Docking. The knowledge of the values of the global and local descriptors of the molecular reactivity of the Elisidepsin and Plitidepsin molecules obtained through our proposed methodology could be useful in the development of new drugs based

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Karachi, Nima, Asadollah Boshra, and Siamak Jadidi. "DFT based insights into reactivity descriptors of encapsulated B24N24 nanocages." Structural Chemistry 22, no. 4 (2011): 805–9. http://dx.doi.org/10.1007/s11224-011-9761-8.

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Farmanzadeh, Davood, and Hamid Rezainejad. "Theoretical study ofFeB35+nN36-n(n = 0, 1) nanocages: Chemical reactivity descriptors." Journal of Theoretical and Computational Chemistry 14, no. 04 (2015): 1550026. http://dx.doi.org/10.1142/s0219633615500261.

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In this study, by the density functional theory (DFT) method-based reactivity descriptors, the electronic properties and chemical reactivity of Fe substituted nanocage, FeB35+nN36-n(n = 0, 1), were investigated in gaseous and aqueous phases. The calculated binding energies of Fe atoms revealed that the substituting Fe atom in some locations of nanocage make the system more stable. The calculated global descriptors showed that the substituted Fe remarkably increases the chemical reactivity of B36N36. Also, local descriptors showed that the high reactivity of substituted nanocages is mainly rela

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Morales-Bayuelo, Alejandro, Rosa Baldiris, and Ricardo Vivas-Reyes. "Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)." Journal of Theoretical Chemistry 2013 (December 23, 2013): 1–13. http://dx.doi.org/10.1155/2013/768185.

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Molecular quantum similarity descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of cholinesterase/monoamine oxidase inhibitors used for the Alzheimer's disease treatment (AD). This theoretical study is expected to shed some light onto some molecular aspects that could contribute to the knowledge of the molecular mechanics behind interactions of these molecules with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), as well as with monoamine oxidase (MAO) A and B. The Topogeometrical Superposition Algorithm to handle flexible molec

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Morales-Bayuelo, Alejandro, Verónica Valdiris, and Ricardo Vivas-Reyes. "Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory." Journal of Theoretical Chemistry 2014 (April 16, 2014): 1–13. http://dx.doi.org/10.1155/2014/624891.

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Molecular Quantum Similarity (MQS) descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines compounds used for Parkinson’s disease (PD) treatment. The quantification of the steric and electronic effects was shown through scales of quantitative convergence; such scales allow us to establish a methodology to quantify the similarity from the local chemical reactivity (Fukui Functions) point of view. This procedure provides new considerations in the local reactivity of the A2A Adenosine

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Ouafy, Hayat EL, Mouna Aamor, Mustapha Oubenali, Mohamed Mbarki, Aziz EL Haimouti, and Tarik EL Ouafy. "Theoretical study of the stability and reactivity of salicylic acid isomers by the DFT method." Current Chemistry Letters 11, no. 2 (2022): 183–90. http://dx.doi.org/10.5267/j.ccl.2022.2.002.

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The FT-IR spectrum of salicylic acid (SA) was studied in the region 10-4000 cm-1. The optimized molecular geometry and fundamental vibration frequencies are interpreted using structural optimizations based on the Functional Density Theory (DFT) method. Additionally, we used B3LYP / 6-311G (d, p) to determine the chemical descriptor, the ionization potential (I), the electron affinity (A), the chemical potential (μ), the chemical hardness (η). Nonlinear optical descriptors (NLO) such as dipole moment (μ), polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ), 3D m

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Nizamuddin, Ahmed, Kanti Bhattacharjee Saibal, and Kr. Bhattacharyyaharyya Pradip. "Comparative study on nucleophilic/electrophilic behaviour of divalent organosulfur compounds : A DFT study." Journal of Indian Chemical Society Vol. 91, Jun 2014 (2014): 1171–83. https://doi.org/10.5281/zenodo.5723863.

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Department of Chemistry, Gauhati University, Guwahati-781 014, Assam, India Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India <em>E-mail</em> : prdpbhatta@yahoo.com <em>Manuscript received online 07 February 2013, accepted 13 January 2014</em> lectrophilic/nucleophilic behaviour of twenty-five bivalent organosulfur compounds were studied using global and local DFT based reactivity descriptors at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of theory. Global reactivity descriptors are used to observe overall stability of the compounds and local parameters are

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Dissertations / Theses on the topic "DFT based reactivity descriptors"

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Chandrakumar, K. R. S. "Theoretical studies on some aspects of chemical reactivity using density based descriptors." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2002. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2607.

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Tanwar, A. "Density based reactivity descriptors: relation to molecular properties and the strength of chemical interactions." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2006. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2522.

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Khan, E., A. Shukla, K. Srivastava, et al. "Structural and reactivity analyses of nitrofurantoin 4 dimethylaminopyridine salt using spectroscopic and density functional theory calculations." 2019. http://hdl.handle.net/10454/17782.

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Yes<br>Pharmaceutical salt, nitrofurantoin–4-dimethylaminopyridine (NF-DMAP), along with its native components NF and DMAP are scrutinized by FT-IR and FT-Raman spectroscopy along with density functional theory so that an insight into the H-bond patterns in the respective crystalline lattices can be gained. Two different functionals, B3LYP and wB97X-D, have been used to compare the theoretical results. The FT-IR spectra obtained for NF-DMAP and NF clearly validate the presence of C33–H34⋅⋅⋅O4 and N23–H24⋅⋅⋅N9 hydrogen bonds by shifting in the stretching vibration of –NH and –CH group of DMAP+

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Book chapters on the topic "DFT based reactivity descriptors"

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Geerlings, P., R. Vivas-Reyes, F. Proft, M. Biesemans, and R. Willem. "DFT Based Reactivity Descriptors and Their Application to the Study of Organotin Compounds." In Metal-Ligand Interactions. Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0191-5_21.

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Labet, Vanessa, Christophe Morell, Vincent Tognetti, et al. "Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors." In Topics in Heterocyclic Chemistry. Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-45149-2_2.

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Poddar, Arpita, Ranita Pal, Shanti Gopal Patra, and Pratim Kumar Chattaraj. "Quantitative Structure-Activity Analysis Using Conceptual DFT and Information Theory-based Descriptors." In Synthesis Lectures on Mathematics & Statistics. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-67841-7_5.

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Das, Shayeri, Tomal Suvro Sannyashi, Debasis Mondal, Shreya Adhikary, Prabhat Ranjan, and Tanmoy Chakraborty. "A computational investigation of FeAsn (n=1-4) clusters using DFT-based descriptors." In Recent Advancements in Computational Intelligence and Design Engineering. CRC Press, 2024. https://doi.org/10.1201/9781003596745-37.

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Ranjan, Prabhat, Srujana Venigalla, Ajay Kumar, and Tanmoy Chakraborty. "A Theoretical Analysis of Bimetallic Ag–Aun (N = 1–7) Nanoalloy Clusters Invoking DFT-Based Descriptors." In Research Methodology in Chemical Sciences. Apple Academic Press, 2017. http://dx.doi.org/10.1201/9781315366616-18.

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Dhail, Seema, Prabhat Ranjan, and Tanmoy Chakraborty. "Correlation of the Experimental and Theoretical Study of some Novel 2-Phenazinamine Derivatives in terms of DFT-Based Descriptors." In Crystallizing Ideas – The Role of Chemistry. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-31759-5_7.

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Enrique-Romero, Joan, Albert Rimola, and Cecilia Ceccarelli. "A Combined DFT and RRKM-Based Study on the Reactivity of HCO + NH$$_2$$ on Amorphous Water Ice Surface." In Computational Science and Its Applications – ICCSA 2020. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-58814-4_42.

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Tiwari, Nikita, Dinesh Kumar Mishra, and Anil Mishra. "Computational Aspects of Organochlorine Compounds: DFT Study and Molecular Docking Calculations." In Computational Toxicology for Drug Safety and a Sustainable Environment. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815196986123010009.

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The paper and pulp industry generates enormous amounts of wastewater containing high quantities of chlorinated toxicants. These volatile organochlorine compounds are widespread toxic chemicals that may cause harmful effects on humans via interaction with human α-amino-β-carboxymuconate-ε-semialdehyde decarboxylase (hACMSD) which is a vital enzyme of the kynurenine pathway in tryptophan metabolism. It averts the accumulation of quinolinic acid (QA) and supports the maintenance of the basal Trp-niacin ratio. Herein, we report the optimization of organochlorine compounds employing density functio

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Geerlings, P., W. Langenaeker, F. De Proft, and A. Baeten. "Molecular Electrostatic Potentials vs. DFT descriptors of reactivity." In Theoretical and Computational Chemistry. Elsevier, 1996. http://dx.doi.org/10.1016/s1380-7323(96)80054-9.

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Wang, Emily Z., and Yi-Gui Wang. "Electron-density-based analysis and electron density functional theory (DFT) methods." In Chemical Reactivity. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-32-390257-1.00013-9.

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Conference papers on the topic "DFT based reactivity descriptors"

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Haque, Jiyaul, Vandana Srivastava, and Ma Quraishi. "Phenylalanine Derived Zwitterion as Novel Corrosion Inhibitor for Mild Steel in 1M HCl: Electrochemical, Surface and DFT Studies." In CORROSION 2019. NACE International, 2019. https://doi.org/10.5006/c2019-12800.

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Abstract The Phenylalanine based corrosion inhibitor 2-(3-(1-carboxy-2-phenylethyl)-1H-imidazol-3-ium-1-yl)-5-methyl-3-phenylpropanoate (IP) was synthesized by the condensation of phenylalanine, 2-oxopropanal, and formaldehyde and characterized by the FTIR and NMR spectroscopy. The corrosion inhibition performance of synthesized inhibitor was studied by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), Surface and DFT methods. The results show the studied IP is an effective inhibitor which showed the maximum inhibition efficiency of 96.08% at concentration 200pp

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ARSENE, Ion, and Viorica PURCEL. "Studiul DFT a descriptorilor de reactivitate pentru acizii o-, m- și p-aminobenzoic." In "Învățământul superior: tradiţii, valori, perspective", conferinţă ştiinţifică internaţională. Ion Creangă Pedagogical State University, 2022. https://doi.org/10.46727/c.v1.1-2-10-2022.p42-49.

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Theoretical DFT calculations were used for the study of o-, m- and p-aminobenzoic acids, optimizing the geometric structures, and determining the thermodynamic stability of the studied compounds. The value of the variation for the frontier HOMO-LUMO orbitals both in the gas phase and in the solvent gives the possibility to determine some reactivity descriptors. Calculating the energy and stability descriptors of the studied conformers shows a close correlation. Also, following the investigations, it can be concluded that the most stable isomer of the studied amino acid is o-aminobenzoic acid,

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Ranjan, Prabhat, Ajay Kumar, and Tanmoy Chakraborty. "Computational study of AuSin (n=1-9) nanoalloy clusters invoking DFT based descriptors." In 5TH NATIONAL CONFERENCE ON THERMOPHYSICAL PROPERTIES: (NCTP‐09). American Institute of Physics, 2016. http://dx.doi.org/10.1063/1.4945192.

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Ersoy, O. K., and D. Y. Kim. "Image recognition with the discrete rectangular wave transform." In OSA Annual Meeting. Optica Publishing Group, 1986. http://dx.doi.org/10.1364/oam.1986.md1.

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The discrete rectangular wave transform (DRWT) is obtained by replacing sines and cosines in the discrete Fourier transform (DFT) by the bipolar rectangular wave function. Thus, DRWT of size N is defined as follows: where x(·) is the input data, and μ(t) is the bipolar rectangular wave function which is 1 for 0 < t mod 1 < 0.5, −1 for 0.5 < t mod 1 < 1, and 0 for t mod 1 = 0 or 0.5. The DRWT matrix contains no numbers other than ±1, ±j, and their combinations. There are also data structures for its fast computation. Since there are add operations only, its electrooptical as well as

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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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Leon, Neira B. Oscar, Mejía Elio Fabio, y. Rincón B. Elizabeth, Niklaus Ursus Wetter, and Jaime Frejlich. "COMPARATIVE STUDY OF THREE FUNDAMENTAL ORGANIC COMPOUNDS OF CHAIN STRUCTURE OF THREE RINGS An approach based in the molecular descriptors of the DFT (Density Functional Theory)." In RIAO∕OPTILAS 2007: 6th Ibero-American Conference on Optics (RIAO); 9th Latin-American Meeting on Optics, Lasers and Applications (OPTILAS). AIP, 2008. http://dx.doi.org/10.1063/1.2926824.

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