Log in

Relevant bibliographies by topics / Quantum Chemicals calculations / Journal articles

To see the other types of publications on this topic, follow the link: Quantum Chemicals calculations.

Journal articles on the topic 'Quantum Chemicals calculations'

Author: Grafiati

Published: 2 June 2025

Last updated: 31 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Quantum Chemicals calculations.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Zhang, Xiaohui, Xiaoqian Xu, Zeya Zhang, Liang Pei, and Tongshun Han. "Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants." Toxics 13, no. 1 (2024): 23. https://doi.org/10.3390/toxics13010023.

Full text

Abstract:

The high-efficiency ball milling treatment technology primarily combines the excitation of oxidation processes with high-speed physical collisions, thereby promoting the reaction processes and enhancing the degradation effectiveness of materials. This technology has gained widespread attention in recent years for its application in the degradation of organic solid chemical pollutants. In this study, quantum chemical density functional theory (DFT) was employed to first analyze the impact of electron addition and subtraction on molecular chemical bonds. The molecular energies of the target poll

APA, Harvard, Vancouver, ISO, and other styles

2

Bhupendra, Singh Kushwah, Kumar D., kumar Arvind, Alam Aftab, and Ahmad Bhat Rayees. "Experimental, Spectral analysis and TheoreticalStudies of Novel S-methyl--N- (5-bromo-2-hydroxy-3-ethoxyphenylmethylene) dithiocarbazate Schiff base." International Journal of Innovative Science and Research Technology 7, no. 12 (2023): 1331–41. https://doi.org/10.5281/zenodo.7514539.

Full text

Abstract:

Schiff bases or azomethenes are most valuable group of biomolecules, there novel synthesized dithiocabazate derivatives have been found to reveal both remarkable biological activities and other variety of valuable applications. A hard-soft nitrogen-sulphur containing Novel Schiff base derived from 5-bromo,2- hydroxy-3-methoxy benzaldehyde and Smethyldithiocarbazate was prepared by condensation method from their equivalent molar amounts.The structure of prepared compounds was investigated by UV-Vis,FT-IR, 1H-NMR and the thermal stability of the Schiff base was obtained upto 800 0 c in inert nit

APA, Harvard, Vancouver, ISO, and other styles

3

Karvatska, M., H. Lavrenyuk, V. P. Parhomenko, and B. Mykhalichko. "QUANTUM CHEMICAL SIMULATION OF THE INHIBITORY EFFECT OF AQUEOUS SOLUTIONS OF INORGANIC COPPER(II) SALTS ON THE COMBUSTION OF HYDROCARBONS." Bulletin of Lviv State University of Life Safety 23 (June 30, 2021): 33–38. http://dx.doi.org/10.32447/20784643.23.2021.05.

Full text

Abstract:

Introduction. The search for chemicals that would have an effective fire extinguishing effect and the development of new fire extinguishers based on them is an extremely important problem of fire safety. It is known from the literature that new aqueous fire extinguishing agents (AFEAs) based on dissolved inorganic salts of transition metals, in particular, copper(II) chloride salts, have a rather efficient inhibitory effect on the hydrocarbon flame. However, the mechanism of inhibition of hydrocarbon combustion by this class of substances is not completely ascertained. However, it is reliable

APA, Harvard, Vancouver, ISO, and other styles

4

Abed, May Jaleel, Ahmed Ebrahim Hamzah, and Kasim Kadhim Alasedi. "Synthesis and Characterization of New Triazols Derivatives as C-Steel Reducing of Corrosion in Acidic Medium." Biomedicine and Chemical Sciences 3, no. 1 (2022): 178–92. http://dx.doi.org/10.48112/bcs.v1i3.126.

Full text

Abstract:

Six derivatives of novel triazoles were produced from some substituted benzoic acid with thiocarbazide via method of grinding. The produced Chemicals were described via 1HNMR, IR, and 13CNMR spectra examinations. Produced derivatives of C2H3N3 were examined and assessed as reducing of corrosion in 0.5 M HCl for low-C steel utilizing procedure of losing weight. It was noticed that such chemicals had an encouraging act as reducer counter to mild steel corrosion of in solution being acidic. Reducing of maximum action was assessed at various concentrations and temperature of effector. Competence o

APA, Harvard, Vancouver, ISO, and other styles

5

Rahul, Bhattacharya, K. Kesharwani Manoj, Manna Chinmoy, Ganguly Biswajit, and Pathak Tanmaya. "Influence of steric bulk around the vinyl sulfone bond on the reaction patterns of vinyl sulfone-modified carbohydrates. An experimental and theoretical investigation." Journal of Indian Chemical Society Vol. 90, Oct 2013 (2013): 1643–50. https://doi.org/10.5281/zenodo.5791648.

Full text

Abstract:

Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur-721 302, West Bengal. India E-mail : tpathak@chem. iitkgp.ernet.in Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt and Marine Chemicals Research Institute, G. B. Marg, Bhavnagar-364 002, Gujarat, India <em>E-mail :</em> ganguly@csmcri.org <em>Manuscript received 13 June 2013, accepted 14 June 2013</em> Steric bulks attached to sulfur atom of vinyl sulfone-modified hex-2-enopyranosides and the anomeric centre control the rate of reactions of these Michael a

APA, Harvard, Vancouver, ISO, and other styles

6

May, Jaleel Abed, Ebrahim Hamzah Ahmed, and Kadhim Alasedi Kasim. "Synthesis and Characterization of New Triazols Derivatives as C-Steel Reducing of Corrosion in Acidic Medium." Biomedicine and Chemical Sciences 1, no. 3 (2022): 178–92. https://doi.org/10.48112/bcs.v1i3.126.

Full text

Abstract:

Six derivatives of novel triazoles were produced from some substituted benzoic acid with thiocarbazide via method of grinding. The produced Chemicals were described via <sup>1</sup>HNMR, IR, and <sup>13</sup>CNMR spectra examinations. Produced derivatives of C<sub>2</sub>H<sub>3</sub>N<sub>3</sub> were examined and assessed as reducing of corrosion in 0.5 M HCl for low-C steel utilizing procedure of losing weight. It was noticed that such chemicals had an encouraging act as reducer counter to mild steel corrosion of in solution being acidic. Reducing of maximum action was assess

APA, Harvard, Vancouver, ISO, and other styles

7

Bourzi, Hassan, Rachid Oukhrib, Brahim El Ibrahimi, et al. "Furfural Analogs as Sustainable Corrosion Inhibitors—Predictive Efficiency Using DFT and Monte Carlo Simulations on the Cu(111), Fe(110), Al(111) and Sn(111) Surfaces in Acid Media." Sustainability 12, no. 8 (2020): 3304. http://dx.doi.org/10.3390/su12083304.

Full text

Abstract:

Nowadays, theoretical calculation tools have become powerful in predicting the behavior of corrosion inhibitors on the surface of metals and, therefore, avoiding energy consumption and the cost of experimental tests. This work aims to predict the inhibitory power of some furan derivatives on Cu (111), Fe (110), Al (111) and Sn (111) surfaces in acidic media. For this purpose, three furan derivatives—furan-2-carbaldehyde (FF1), 5-(hydroxymethyl)furfural (FF2) and 5-(hydroxymethyl)furoic acid (FF3)—have been selected to compare their intrinsic properties against corrosion as well as their behavi

APA, Harvard, Vancouver, ISO, and other styles

8

Zhang, Jiangwei, Fei Yu, Xi Ke, et al. "Carbon Quantum Dots Bridged TiO2/CdIn2S4 toward Photocatalytic Upgrading of Polycyclic Aromatic Hydrocarbons to Benzaldehyde." Molecules 27, no. 21 (2022): 7292. http://dx.doi.org/10.3390/molecules27217292.

Full text

Abstract:

Conversion of hazardous compounds to value-added chemicals using clean energy possesses massive industrial interest. This applies especially to the hazardous compounds that are frequently released in daily life. In this work, a S-scheme photocatalyst is optimized by rational loading of carbon quantum dots (CQDs) during the synthetic process. As a bridge, the presence of CQDs between TiO2 and CdIn2S4 improves the electron extraction from TiO2 and supports the charge transport in S-scheme. Thanks to this, the TiO2/CQDs/CdIn2S4 presents outstanding photoactivity in converting the polycyclic aroma

APA, Harvard, Vancouver, ISO, and other styles

9

Samsonowicz, Mariola, Monika Kalinowska, and Kamila Gryko. "Enhanced Antioxidant Activity of Ursolic Acid by Complexation with Copper (II): Experimental and Theoretical Study." Materials 14, no. 2 (2021): 264. http://dx.doi.org/10.3390/ma14020264.

Full text

Abstract:

The copper (II) complex of ursolic acid (Cu(II) UA) was synthesized and discussed in terms of its infrared, UV–visible spectra, quantum-chemical calculations at B3LYP/6-31G(d) level and antioxidant capacity. The copper (II) complex was stable in methanolic solution with the molar ratio metal:ligand 1:1. The data obtained by FT-IR confirmed the metal ion coordination through the carboxylate anion. The antioxidant properties of ursolic acid and its complex with Cu were discussed on the basis of energy of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO)

APA, Harvard, Vancouver, ISO, and other styles

10

Samsonowicz, Mariola, Monika Kalinowska, and Kamila Gryko. "Enhanced Antioxidant Activity of Ursolic Acid by Complexation with Copper (II): Experimental and Theoretical Study." Materials 14, no. 2 (2021): 264. http://dx.doi.org/10.3390/ma14020264.

Full text

Abstract:

The copper (II) complex of ursolic acid (Cu(II) UA) was synthesized and discussed in terms of its infrared, UV–visible spectra, quantum-chemical calculations at B3LYP/6-31G(d) level and antioxidant capacity. The copper (II) complex was stable in methanolic solution with the molar ratio metal:ligand 1:1. The data obtained by FT-IR confirmed the metal ion coordination through the carboxylate anion. The antioxidant properties of ursolic acid and its complex with Cu were discussed on the basis of energy of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO)

APA, Harvard, Vancouver, ISO, and other styles

11

Kim, Ji-Young, Hye-Min Kim, So-Ri Son, Hyo-Jin An, and Dae Sik Jang. "Discovery of Chemical Constituents with Anti-Atopic Dermatitis Properties from Aster koraiensis." Molecules 29, no. 21 (2024): 5002. http://dx.doi.org/10.3390/molecules29215002.

Full text

Abstract:

Atopic dermatitis is an inflammatory dermatological disease characterized by persistent scratching and recurrent eczema. Due to the influence of environmental variables on the cause of this disease, there remains an ongoing interest in the development of therapeutic interventions. Previous studies have shown that various plants of the genus Aster and its derived phytochemicals possess efficacy in treating inflammatory-mediated diseases, including atopic dermatitis. Therefore, the present study investigated a potential compound with anti-atopic dermatitis properties derived from Aster koraiensi

APA, Harvard, Vancouver, ISO, and other styles

12

Babkin, Vladimir, Andrei Tsykanov, Olga Buzinova, Gennady Zaikov, and Alexander Rahimov. "Quantum Chemical Calculation of the Monoaminocarbonic Acids." Chemistry and Chemical Technology 4, no. 2 (2010): 107–14. http://dx.doi.org/10.23939/chcht04.02.107.

Full text

Abstract:

For the first time quantum chemical MNDO method has been used for the calculation of a classical row of monoaminocarbonic acids of glycines, α-alanines, β-alanines, valines, isoleucines, norvalines and γ–aminobutyric acids, leucines and phenylalanines. The optimized geometrical and electronic structure of these compounds has been received.

APA, Harvard, Vancouver, ISO, and other styles

13

Singh, Meenesh R., Jason D. Goodpaster, Adam Z. Weber, Martin Head-Gordon, and Alexis T. Bell. "Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models." Proceedings of the National Academy of Sciences 114, no. 42 (2017): E8812—E8821. http://dx.doi.org/10.1073/pnas.1713164114.

Full text

Abstract:

Electrochemical reduction of CO2 using renewable sources of electrical energy holds promise for converting CO2 to fuels and chemicals. Since this process is complex and involves a large number of species and physical phenomena, a comprehensive understanding of the factors controlling product distribution is required. While the most plausible reaction pathway is usually identified from quantum-chemical calculation of the lowest free-energy pathway, this approach can be misleading when coverages of adsorbed species determined for alternative mechanism differ significantly, since elementary react

APA, Harvard, Vancouver, ISO, and other styles

14

Verevkin, Sergey P., and Aleksandra A. Zhabina. "Platform Chemicals from Ethylene Glycol and Isobutene: Thermodynamics “Pays” for Biomass Valorisation and Acquires “Cashback”." Chemistry 5, no. 2 (2023): 1171–89. http://dx.doi.org/10.3390/chemistry5020079.

Full text

Abstract:

Ethylene glycol (EG) produced from biomass is a promising candidate for several new applications. In this paper, EG derivatives such as mono- and di-tert-butyl ethers are considered. However, accurate thermodynamic data are essential to optimise the technology of the direct tert-butyl ether EG synthesis reaction or reverse process isobutene release. The aim of this work is to measure the vapour pressures and combustion energies for these ethers and determine the vaporisation enthalpies and enthalpies of formation from these measurements. Methods based on the First and Second Law of Thermodynam

APA, Harvard, Vancouver, ISO, and other styles

15

Omer, Rebaz A. "Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface." ARO-THE SCIENTIFIC JOURNAL OF KOYA UNIVERSITY 13, no. 1 (2025): 49–64. https://doi.org/10.14500/aro.11828.

Full text

Abstract:

Corrosion poses a significant economic and environmental burden, highlighting the need for sustainable corrosion inhibitors. This study investigates the potential of urolithin derivatives (UroE, UroM5, UroM6, and UroM7) as eco-friendly corrosion inhibitors for Fe(110), Cu(111), and Al(111) surfaces. The research uses Density Functional Theory (DFT) calculations and Monte Carlo (MC) simulations to compute quantum chemical parameters, Fukui function, and noncovalent interactions. The results show that compounds with strong hydrogen bonding interactions form more robust bonds with the metal surfa

APA, Harvard, Vancouver, ISO, and other styles

16

Diem-Tran, Phan Thi, Tue-Tam Ho, Nguyen-Van Tuan, et al. "Stability Constant and Potentiometric Sensitivity of Heavy Metal–Organic Fluorescent Compound Complexes: QSPR Models for Prediction and Design of Novel Coumarin-like Ligands." Toxics 11, no. 7 (2023): 595. http://dx.doi.org/10.3390/toxics11070595.

Full text

Abstract:

Industrial wastewater often consists of toxic chemicals and pollutants, which are extremely harmful to the environment. Heavy metals are toxic chemicals and considered one of the major hazards to the aquatic ecosystem. Analytical techniques, such as potentiometric methods, are some of the methods to detect heavy metals in wastewaters. In this work, the quantitative structure–property relationship (QSPR) was applied using a range of machine learning techniques to predict the stability constant (logβML) and potentiometric sensitivity (PSML) of 200 ligands in complexes with the heavy metal ions C

APA, Harvard, Vancouver, ISO, and other styles

17

Sinitsyna, Oksana O., Yu A. Rakhmanin, Z. I. Zholdakova та ін. "EPIDEMIOLOGICAL, TOXICOLOGICAL AND MOLEСULAR-GENETIC ASPECTS OF ENDOCRINE DISRUPTING CHEMICALS IN THE CHEMICAL SAFETY PROBLEM". Hygiene and sanitation 97, № 3 (2018): 197–203. http://dx.doi.org/10.18821/0016-9900-2018-97-3-197-203.

Full text

Abstract:

The literature review has shown the problem of endocrine disrupting chemicals (EDC) to be associated with their wide distribution in the environment, the abundance, and variety of the chemical structure. Three leading mechanisms of EDCs action are identified as follows: imitation of the naturally occurring hormones action, blocking of receptors within the target cells of hormones, the impact of their kinetics in the body. Epidemiological studies indicate an increase in diseases caused by a disorder of the hormonal system. They are associated with the effect of EDCs. Substances that are complet

APA, Harvard, Vancouver, ISO, and other styles

18

A., Jmiai H. Bourzi B. EL Ibrahimi S. EL Issami L. Bazzi M. Hilali. "EXPERIMENTAL AND COMPUTATIONAL STUDY OF SOME IMIDAZOLE DERIVATIVES AS CORROSION INHIBITORS FOR COPPER IN SULFURIC ACID MEDIUM." INTERNATIONAL JOURNAL OF ENGINEERING SCIENCES & RESEARCH TECHNOLOGY 5, no. 5 (2016): 235–47. https://doi.org/10.5281/zenodo.51028.

Full text

Abstract:

Corrosion behavior of copper in 1.0 M Sulfuric acid containing either Imidazole (IM), 2-Methylimidazole (MIM) or Benzimidazole (BIM) was investigated experimentally via weight loss measurements and UV-Spectroscopy. The density functional theory (DFT) at the B3LYP/6-31G+ (2d, p) basis set level in gas phase is also applied here for theoretical study. Some quantum chemical parameters and the Mulliken charge densities on the optimized structures for imidazole compounds were determined. All theoretical results and experimental inhibition efficiencies of inhibitors were subjected to correlation ana

APA, Harvard, Vancouver, ISO, and other styles

19

Zhang, Xinxin, Wei Liu, Mei Yang, and Zhongyue Li. "The Fabrication and Mechanism of a Crystalline Organic Fluorescent Probe Based on Photoinduced Electron Transfer." Molecules 28, no. 19 (2023): 6774. http://dx.doi.org/10.3390/molecules28196774.

Full text

Abstract:

The response performances of the crystalline organic fluorescence probe are highly dependent on the long-range ordered arrangement of crystalline structure. Herein, a novel organic crystalline fluorescent probe with a high quantum yield was established through the rapid self-assembly of 1,2,4,5-Tetrakis (4-carboxyphenyl) benzene (H4TCPB) and DMF molecules. Each H4TCPB, which connects to four DMF molecules through hydrogen bonds, acts as the structural unit. The building units are packed by π–π, lone pair···π, and lone pair···lone pair interactions to form solid-state crystalline materials. H4T

APA, Harvard, Vancouver, ISO, and other styles

20

Sakkiah, Sugunadevi, Chandrabose Selvaraj, Wenjing Guo та ін. "Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations". International Journal of Molecular Sciences 22, № 17 (2021): 9371. http://dx.doi.org/10.3390/ijms22179371.

Full text

Abstract:

Estrogen receptor alpha (ERα) is a ligand-dependent transcriptional factor in the nuclear receptor superfamily. Many structures of ERα bound with agonists and antagonists have been determined. However, the dynamic binding patterns of agonists and antagonists in the binding site of ERα remains unclear. Therefore, we performed molecular docking, molecular dynamics (MD) simulations, and quantum mechanical calculations to elucidate agonist and antagonist dynamic binding patterns in ERα. 17β-estradiol (E2) and 4-hydroxytamoxifen (OHT) were docked in the ligand binding pockets of the agonist and ant

APA, Harvard, Vancouver, ISO, and other styles

21

Jabiyeva, S. A., N. A. Zeynalov, and D. B. Tagiyev. "THE ROLE OF QUANTUM CHEMICAL CALCULATIONS IN CATALYSIS: A REVIEW." Azerbaijan Chemical Journal, no. 1 (February 22, 2024): 5–28. http://dx.doi.org/10.32737/0005-2531-2024-1-5-28.

Full text

Abstract:

The article talks about the high role of quantum chemical research methods in such a promising direction as the catalytic oxidation of saturated hydrocarbons, especially in the study of transition states of molecules. Theoretical analysis is based on research in catalysis and computational chemistry. Computational chemistry is an effective tool that allows one to calculate the structure and physical properties of catalysts, as well as the structure and energy of the activated complex. In this review, special attention is paid to identifying a sufficiently accurate and, at the same time, less e

APA, Harvard, Vancouver, ISO, and other styles

22

Ruzmetov, A. Kh, A. B. Ibragimov, A. S. Normamatov, G. P. Rakhimova, J. M. Ashurov, and A. G. Yeshimbetov. "QUANTUM-CHEMICAL AND AGROCHEMICAL INVESTIGATIONS OF Cu++ METAL COMPLEX BASED ON HYDROXYBENZOIC ACIDS." Azerbaijan Chemical Journal, no. 4 (November 15, 2024): 67–75. http://dx.doi.org/10.32737/0005-2531-2024-4-67-75.

Full text

Abstract:

The crystal arrangement of molecules is necessary to determine what kind of supramolecular structures (2- or 3-dimensional framework) are formed as a result of intermolecular interactions, furthermore, it depends on the physicochemical properties of the crystal, for example, melting temperature, solubility, stability, activity and etc.. However, such qualitative analysis can be replaced by quantitative analyzes based on quantum-chemical approaches. One of them is based on the calculation of a surface with the same electron charge density, called the Hirshfeld surface. In our case, the main con

APA, Harvard, Vancouver, ISO, and other styles

23

Aubry, Taylor, Jacob M. Clary, Elisa Miller-Link, Derek Vigil-Fowler та Jao van de Lagemaat. "(Invited) Activating Nitrogen for Electrochemical Ammonia Synthesis: Modeling the Effects of Electrified Interfaces on π-Backbonding Molecules". ECS Meeting Abstracts MA2024-01, № 12 (2024): 986. http://dx.doi.org/10.1149/ma2024-0112986mtgabs.

Full text

Abstract:

Electrocatalysts are expected to play a pivotal role in shaping our future sustainable energy landscape by enabling storage of renewable energy and its conversion into globally important chemicals. Computational simulations yield mechanistic insights that have supported catalyst discovery and optimization. However, the complexity of electrocatalyst interfaces has necessitated the development of quantum chemical methods that can accurately model these effects at reasonable computational cost. In this work, we employ grand canonical density functional theory (GC-DFT) to capture the nuanced effec

APA, Harvard, Vancouver, ISO, and other styles

24

Almatarneh, Mansour H., Imarat Y. Alnemrat, Reema A. Omeir, et al. "Mechanistic Investigation of the Pyrolysis of Brown Grease." Journal of Chemistry 2020 (December 22, 2020): 1–11. http://dx.doi.org/10.1155/2020/8844225.

Full text

Abstract:

The conversion of brown grease using pyrolysis reactions represents a very promising option for the production of renewable fuels and chemicals. Brown grease forms a mixture of alkanes, alkenes, and ketones at a temperature above 300°C at atmospheric pressure. This work is a computational study of the detailed reaction mechanisms of brown grease pyrolysis using DFT methodology. Prior experimental investigations confirmed product formation consistent with a set of radical reactions with CO2 elimination, as well as ketone by product formation, CO forming reactions, and formation of alcohols and

APA, Harvard, Vancouver, ISO, and other styles

25

Kopbalina, K. B. "QUANTUM-CHEMICAL CALCULATIONS OF THE STRUCTURE AND ELECTRON TRANSITIONS OF MULTIMOLECULAR FILMS." Eurasian Physical Technical Journal 16, no. 1 (2019): 62–68. http://dx.doi.org/10.31489/2019no1/62-68.

Full text

APA, Harvard, Vancouver, ISO, and other styles

26

Alruqi, Adel Bandar, and Nicholas O. Ongwen. "A Comparative Thermodynamic Study of AlF3, ScF3, Al0.5Sc0.5F3, and In0.5Sc0.5F3 for Optical Coatings: A Computational Study." Coatings 13, no. 11 (2023): 1840. http://dx.doi.org/10.3390/coatings13111840.

Full text

Abstract:

Optical coatings are thin layers of materials applied to optical components in order to modify the transmission, reflection, or polarization properties of light. The common materials used for optical coatings include magnesium fluoride (MgF2), scandium trifluoride (ScF3), and aluminum trifluoride (AlF3), owing to their desirable optical properties, spectral range, and compatibility with substrates. However, each of these materials has its own drawbacks. For instance, AlF3 has been found to exhibit limited resistance to attack by chemicals, as well as poor thermal stability, while MgF2 has low

APA, Harvard, Vancouver, ISO, and other styles

27

Padash, Rahman, Abdol Hamid Jafari, and Effat Jamalizadeh. "Experimental and theoretical study of aluminium corrosion in NaOH, NaCl and HCl solutions." Anti-Corrosion Methods and Materials 65, no. 4 (2018): 350–60. http://dx.doi.org/10.1108/acmm-04-2017-1785.

Full text

Abstract:

Purpose Study of corrosion behaviour could benefit from quantum chemical calculation to investigate the role of adsorption of main anions such as OH− and Cl− on metallic surfaces. The purpose of this study is to report the quantum chemical study of aluminium immersed in NaOH, NaCl and HCl solutions and verifying the calculations by potentiodynamic and open-circuit potential (OCP) measurements. Design/methodology/approach The electrochemical evaluations based on potentiodynamic polarization and OCP experiments were carried out. For theoretical investigations, the quantum chemical calculation wa

APA, Harvard, Vancouver, ISO, and other styles

28

Nomozov, A. K., Kh S. Beknazarov, Y. A. Geldiev, B. E. Babamurodov, N. Sh Muzaffarova, and S. G. Yuldashova. "SYNTHESIS OF PFG BRAND CORROSION INHIBITOR AND ITS QUANTUM CHEMICAL CALCULATION RESULTS." Chemical Problems 23, no. 3 (2025): 297–309. https://doi.org/10.32737/2221-8688-2025-3-297-309.

Full text

Abstract:

This article examines the optimal conditions for synthesizing a new type of corrosion inhibitor based on p-paraphenylenediamine, formalin, and glycine. It was determined that the ideal mole ratio of the initial substances is 1:2:2 mol, and the optimal temperature range is between 40 and 65 degrees Celsius. The reaction efficiency under these optimal conditions was found to be 89.4%. The structure of the synthesized corrosion inhibitor was analyzed using IR spectra. Additionally, the Avogadro, Hyper Chem 8.01, Asselrys MS Modeling 3.0.1 software was used to perform quantum chemical calculations

APA, Harvard, Vancouver, ISO, and other styles

29

Medel, Robert. "Simple models for the quick estimation of ground state hydrogen tunneling splittings in alcohols and other compounds." Physical Chemistry Chemical Physics 23, no. 32 (2021): 17591–605. http://dx.doi.org/10.1039/d1cp02115j.

Full text

APA, Harvard, Vancouver, ISO, and other styles

30

Merecz-Sadowska, Anna, Vera M. S. Isca, Przemysław Sitarek та ін. "Exploring the Anticancer Potential of Semisynthetic Derivatives of 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus sp.: An In Silico Approach". International Journal of Molecular Sciences 25, № 8 (2024): 4529. http://dx.doi.org/10.3390/ijms25084529.

Full text

Abstract:

The diterpene 7α-acetoxy-6β-hydroxyroyleanone isolated from Plectranthus grandidentatus demonstrates promising antibacterial, anti-inflammatory and anticancer properties. However, its bioactivity may be enhanced via strategic structural modifications of such natural products through semisynthesis. The anticancer potential of 7α-acetoxy-6β-hydroxyroyleanone and five derivatives was analyzed in silico via the prediction of chemicals absorption, distribution, metabolism, excretion, and toxicity (ADMET), quantum mechanical calculations, molecular docking and molecular dynamic simulation. The prote

APA, Harvard, Vancouver, ISO, and other styles

31

Lu, Dawei, Nanyang Xu, Boruo Xu, et al. "Experimental study of quantum simulation for quantum chemistry with a nuclear magnetic resonance simulator." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 370, no. 1976 (2012): 4734–47. http://dx.doi.org/10.1098/rsta.2011.0360.

Full text

Abstract:

Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic reson

APA, Harvard, Vancouver, ISO, and other styles

32

A. Prakasam, A. Prakasam, P. Sakthivel P. Sakthivel, and P. M. Anbarasan P. M. Anbarasan. "Quantum Chemical Calculation of 4-Amino-3- Nitrobenzonitrile for Dye Sensitized Solar Cells Applications." Global Journal For Research Analysis 2, no. 1 (2012): 189–93. http://dx.doi.org/10.15373/22778160/january2013/35.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Fatma Gen, Fatma Gen, and Hanan Bsehen and Fatma Kandemirli Hanan Bsehen and Fatma Kandemirli. "Quantum Chemical Studies of Carbazochrome Molecule." Journal of the chemical society of pakistan 44, no. 2 (2022): 109. http://dx.doi.org/10.52568/000997/jcsp/44.02.2022.

Full text

Abstract:

Control of spontaneous and postoperative bleeding is of particular concern to surgeons, anesthetists, hematologists, and the patient. Mainly carbazochrome(2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-hydrazinecarboxamide,CBZ), adrenochrome derivative, currently used as hemostatic drugs. With Density Functional Theory (DFT), at B3LYP level with 6–311G(d,p), 6–311+G(d,p), 6–311++G(d,p), 6–311++G(2d,2p), 6-311++G(3df,3pd) basis sets. Molecular structure of carbazochrome (C10H12N4O3) in the basic state in gas phase and solvent (ethanol, N, N-dimethyl form amide, N, N-dimethyl

APA, Harvard, Vancouver, ISO, and other styles

34

Kalinowski, Jaroslaw, Markku Räsänen, and R. Benny Gerber. "Chemically-bound xenon in fibrous silica." Phys. Chem. Chem. Phys. 16, no. 23 (2014): 11658–61. http://dx.doi.org/10.1039/c4cp01355g.

Full text

APA, Harvard, Vancouver, ISO, and other styles

35

Krivdin, Leonid. "RELATIVISTIC CALCULATIONS OF MAGNETORESONSONIC PARAMETERS IN STRUCTURAL STUDIES OF ELEMENTENTORGANIC COMPOUNDS." Modern Technologies and Scientific and Technological Progress 2018, no. 1 (2020): 17–18. http://dx.doi.org/10.36629/2686-9896-2020-2018-1-17-18.

Full text

Abstract:

Systematic structural studies were carried out in a wide range of nitrogen, silicon, phosphorus, selenium, and organophosphorus compounds by quantum-chemical calculations of a high level of isotropic absolute magnetic-shielding constants (chemical shifts) and spin-spin interaction constants involving 1H, 13C, 15N, 19F, 29Si, 31P, 77Se and 125Te in comparison with the experiment. The analysis of the factors determining the accuracy of the quantum chemical calculation of the discussed magnetoresonance parameters including the level of the theory and the quality of t

APA, Harvard, Vancouver, ISO, and other styles

36

Murat Saracoglu, Murat Saracoglu, Zulbiye Kokbudak Zulbiye Kokbudak, and Zeynep imen and Fatma Kandemirli Zeynep imen and Fatma Kandemirli. "Synthesis and DFT Quantum Chemical Calculations of Novel Pyrazolo[1,5-c]pyrimidin-7(1H)-one Derivatives." Journal of the chemical society of pakistan 41, no. 3 (2019): 479. http://dx.doi.org/10.52568/000746/jcsp/41.03.2019.

Full text

Abstract:

In this study, a convenient procedure for the preparation of pyrazolo[1,5-c]pyrimidin-7(1H)-one derivatives is described. The new pyrazolo[1,5-c]pyrimidin-7(1H)-one derivatives (2a, b) were synthesized from the cyclocondensation reaction of the compounds 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (1a) and 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one (1b) with α-chloroacetone. The structures of the compounds (2a, b) were characterized by elemental analysis, FT-IR, 1H-NMR and 13C-NMR spectroscopic techniques. In addition to experimental study in orde

APA, Harvard, Vancouver, ISO, and other styles

37

Murat Saracoglu, Murat Saracoglu, Zulbiye Kokbudak Zulbiye Kokbudak, and Esra Yalcin and Fatma Kandemirli Esra Yalcin and Fatma Kandemirli. "Synthesis and DFT Quantum Chemical Calculations of 2-Oxopyrimidin-1(2H)-yl-Urea and Thiorea Derivatives." Journal of the chemical society of pakistan 41, no. 5 (2019): 841. http://dx.doi.org/10.52568/000799/jcsp/41.05.2019.

Full text

Abstract:

A series of the new 2-oxopyrimidin-1(2H)-yl-urea (3a-c) and thiourea (4a-d) derivatives were synthesized by the reaction of arylisocyanates (2a-c) or arylisothiocyanates (2d-g) and the 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (1). The structures of the compounds 3a-c and 4a-d were characterized by elemental analysis, FT-IR, 1H and 13C-NMR spectroscopic techniques. In addition to experimental study in order to find molecular properties, quantum-chemical calculations of the synthesized compounds were carried out by using DFT/B3LYP method with basis set of the 6-311G(d,

APA, Harvard, Vancouver, ISO, and other styles

38

Sax, Alexander F., and Josef Kalcher. "Quantum chemical calculations on Si4H4." Journal of the Chemical Society, Chemical Communications, no. 11 (1987): 809. http://dx.doi.org/10.1039/c39870000809.

Full text

APA, Harvard, Vancouver, ISO, and other styles

39

Lundell, Jan, Jaroslaw Panek, and Zdzislaw Latajka. "Quantum chemical calculations on FXeSiF." Chemical Physics Letters 348, no. 1-2 (2001): 147–54. http://dx.doi.org/10.1016/s0009-2614(01)01099-5.

Full text

APA, Harvard, Vancouver, ISO, and other styles

40

Bühl, Michael, and Tanja van Mourik. "NMR spectroscopy: quantum-chemical calculations." Wiley Interdisciplinary Reviews: Computational Molecular Science 1, no. 4 (2011): 634–47. http://dx.doi.org/10.1002/wcms.63.

Full text

APA, Harvard, Vancouver, ISO, and other styles

41

Wu, Gang, Alan Wong, and Suning Wang. "Solid-state 25Mg NMR, X-ray crystallographic, and quantum mechanical study of bis(pyridine)-(5,10,15,20-tetraphenyl porphyrinato)magnesium(II)." Canadian Journal of Chemistry 81, no. 4 (2003): 275–83. http://dx.doi.org/10.1139/v03-036.

Full text

Abstract:

We report solid-state 25Mg NMR, X-ray crystallographic, and quantum-mechanical calculation results for bis(pyridine)(5,10,15,20-tetraphenylporphyrinato)magnesium(II), Mg(TPP)·Py2. Mg(TPP)·Py2 crystallizes in the triclinic form, in the space group P[Formula: see text]. The unit cell parameters are: a = 9.6139(13) Å, b = 11.0096(16) Å, c = 11.8656(15) Å; α = 102.063(3)°, β = 103.785(3)°, γ = 114.043(2)°; Z = 1. The Mg(II) ion is coordinated to four nitrogen atoms from the porphyrin ring and two nitrogen atoms from the axial pyridine ligands, forming a regular octahedron. The 25Mg quadrupole coup

APA, Harvard, Vancouver, ISO, and other styles

42

Nguyen, Manh Tien, Yueh-Lin Lee, Dominic Alfonso, Qing Shao, and Yuhua Duan. "Description of reaction and vibrational energetics of CO₂–NH₃ interaction using quantum computing algorithms." AVS Quantum Science 5, no. 1 (2023): 013801. http://dx.doi.org/10.1116/5.0137750.

Full text

Abstract:

CO2 capture is critical to solving global warming. Amine-based solvents are extensively used to chemically absorb CO2. Thus, it is crucial to study the chemical absorption of CO2 by amine-based solvents to better understand and optimize CO2 capture processes. Here, we use quantum computing algorithms to quantify molecular vibrational energies and reaction pathways between CO2 and a simplified amine-based solvent model—NH3. Molecular vibrational properties are important to understanding kinetics of reactions. However, the molecule size correlates with the strength of anharmonicity effect on vib

APA, Harvard, Vancouver, ISO, and other styles

43

Mukbaniani, Omar, Tamara Tatrishvili, Zurab Pachulia, Levan Londaridze, and Nana Pirtskheliani. "Quantum-Chemical Modeling of Hydrosilylation Reaction of Triethoxysilane to Divinylbenzene." Chemistry & Chemical Technology 16, no. 4 (2022): 499–506. http://dx.doi.org/10.23939/chcht16.04.499.

Full text

Abstract:

Hydrosilylation of triethoxysilane with the mixture of ortho- and para-divinylbenzene in the presen¬ce of Karstedt’s catalyst has been carried out and the corresponding product triethoxy(vinylphenethyl)silane have been obtained. The structure and composition of the obtained product were proved by means of determining molecular mass, molecular refraction, and 1H and 13C NMR spectra data. It was found that the addition reaction proceeds both in ortho-position as well as in para-position. Hydrosilylation proceeds both Markovnikov and anti-Markovnikov rule. Via quantum-chemical calculations using

APA, Harvard, Vancouver, ISO, and other styles

44

Volochanska, B. P. "Thermodynamic Parameters of Lead Sulfide Crystals in the Cubic Phase." Фізика і хімія твердого тіла 16, no. 4 (2015): 649–53. http://dx.doi.org/10.15330/pcss.16.4.649-653.

Full text

Abstract:

Geometric and thermodynamic parameters of cubic PbS crystals were obtained using the computer calculations of the thermodynamic parameters within density functional theory method DFT. Cluster models for the calculation were based on the analysis of the crystal and electronic structure. Temperature dependence of energy ΔE and ΔH enthalpy, Gibbs free energy ΔG, heat capacity at constant pressure CP and volume CV, entropy ΔS were determined on the basis of ab initio calculations of the crystal structure of molecular clusters. Analytical expressions of temperature dependences of thermodynamic para

APA, Harvard, Vancouver, ISO, and other styles

45

Gomosma, Godwin, Mohammad Kemal Agusta, and Hermawan Kresno Dipojono. "A Simulation of Hydrazine Molecule’s Potential Energy Surface using Variational Quantum Eigensolver Algorithm." Journal of Physics: Conference Series 2734, no. 1 (2024): 012052. http://dx.doi.org/10.1088/1742-6596/2734/1/012052.

Full text

Abstract:

Abstract Quantum computing is a technology that utilizes the principles of quantum mechanics to perform complex computational processes. In this work, we use Qiskit Module from IBM to do quantum computational calculation using Variational Quantum Eigensolver (VQE) algorithm. VQE is a hybrid quantum-classical method that combines a quantum computer to measure energies and a classical computer to process the measurement results and update the parameters of the quantum computer. The purpose of VQE is to find the ground state energy of a chemical system. In the previous study, many of the VQE calc

APA, Harvard, Vancouver, ISO, and other styles

46

Sulimov, Alexey, Danil Kutov, Ivan Ilin, and Vladimir Sulimov. "Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations." Nanomaterials 12, no. 2 (2022): 274. http://dx.doi.org/10.3390/nano12020274.

Full text

Abstract:

The quantum quasi-docking procedure is used to compare the docking accuracies of two quantum-chemical semiempirical methods, namely, PM6-D3H4X and PM7. Quantum quasi-docking is an approximation to quantum docking. In quantum docking, it is necessary to search directly for the global minimum of the energy of the protein-ligand complex calculated by the quantum-chemical method. In quantum quasi-docking, firstly, we look for a wide spectrum of low-energy minima, calculated using the MMFF94 force field, and secondly, we recalculate the energies of all these minima using the quantum-chemical method

APA, Harvard, Vancouver, ISO, and other styles

47

Tahar, Abbaz* Amel Bendjeddou and Didier Villemin. "THEORETICAL INVESTIGATIONS ON MOLECULAR STRUCTURE, HOMO, LUMO, NBO ANALYSIS AND HYPERPOLARIZABILITY CALCULATIONS OF MONO AND EXTENDED-TETRATHIAFULVALENES (MONO/EX-TTFS)." INDO AMERICAN JOURNAL OF PHARMACEUTICAL SCIENCES 05, no. 04 (2018): 2488–98. https://doi.org/10.5281/zenodo.1218663.

Full text

Abstract:

The optimized molecular structure of (Mono/ex-TTFs) 1-4 has been investigated theoretically using Gaussian 09 software package. This theoretical calculation was carried out by density functional theory (DFT) using B3LYP with 6-31G (d,p) basis set. The stability of the molecule arising from hyper-conjugative interaction and load delocalization has been analyzed using NBO analysis. The HOMO and LUMO energies were also evaluated for these molecules to demonstrate the chemical stability. First and second hyperpolarizability are calculated in order of their role in non-linear optics. Molecular elec

APA, Harvard, Vancouver, ISO, and other styles

48

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

49

LOPES, JULIANA FEDOCE, JÚLIO C. S. DA SILVA, WILLIAN R. ROCHA, WAGNER B. DE ALMEIDA, and HÉLIO F. DOS SANTOS. "QUANTUM CHEMICAL STUDY OF CISPLATIN-WATER COMPLEXES: AN INVESTIGATION OF ELECTRON CORRELATION EFFECTS." Journal of Theoretical and Computational Chemistry 10, no. 03 (2011): 371–91. http://dx.doi.org/10.1142/s0219633611006517.

Full text

Abstract:

The interaction of cisplatin ([ Pt(NH3)2Cl2] ) with water was studied for distinct complexation modes aiming to investigate the level of calculation required to describe transition metal complexes of biological relevance, where large scale ab initio post-Hartree-Fock calculations are usually precluded. Coupled Cluster (CCSD(T)) single point calculations employing MP2 and MP4(SDQ) optimized geometries and good quality basis sets, using effective core potential for platinum atom, are reported as well as Density Functional Theory (DFT) results employing various exchange-correlation functional. Th

APA, Harvard, Vancouver, ISO, and other styles

50

Pokhmurskii, Vasyl, Sergiy Korniy, Volodymyr Kopylets, and Bogdan Kosarevych. "Quantum-Chemical Calculation of Modified Silicon-Contained Zeolite Clusters Electronic Structure by Zinc and Calcium Ions." Chemistry & Chemical Technology 8, no. 1 (2014): 1–6. http://dx.doi.org/10.23939/chcht08.01.005.

Full text

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!