Log in

Relevant bibliographies by topics / Quantum Chemicals calculations

Contents

Journal articles
Dissertations / Theses
Books
Book chapters
Conference papers
Reports

Academic literature 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 lists of relevant articles, books, theses, conference reports, and other scholarly sources 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.

Journal articles on the topic "Quantum Chemicals calculations"

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

More sources

Dissertations / Theses on the topic "Quantum Chemicals calculations"

1

Lumey, Marck-Willem. "Quantum-chemical calculations of transition-metal oxynitrides." [S.l.] : [s.n.], 2006. http://deposit.ddb.de/cgi-bin/dokserv?idn=982559240.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Russell, Caroline. "Quantum mechanical wavepacket calculations on chemical reactions." Thesis, University of Oxford, 1998. https://ora.ox.ac.uk/objects/uuid:bc8fa8c2-7fbd-4fb4-bddf-8086442e36b7.

Full text

Abstract:

The quantum mechanical time-dependent wavepacket method is introduced in the context of the field of chemical dynamics. The theory of the method is presented for two processes of interest in dynamics: molecular photodissociation, and reactive scattering. For the first of these processes, an expression is derived for the absorption spectrum of a molecule undergoing an electronic bound-continuum transition. For the second process, a time-dependent formulation is obtained for the S-matrix, and the "flux formulation" for the calculation of initial state-selected reaction probabilities (ISSRPs) is

APA, Harvard, Vancouver, ISO, and other styles

3

Cronstrand, Peter. "Quantum chemical calculations of non-linear optical absorption." Doctoral thesis, KTH, Biotechnology, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3766.

Full text

Abstract:

<p>This thesis represents a quantum chemical treatise ofvarious types of interactions between radiation and molecularsystems, with special emphasis on the nonlinear opticalprocesses of Multi-Photon Absorption and Excited StateAbsorption. Excitation energies, transition dipole moments,two-photon and three-photon tensor elements have beencalculated from different approaches; density functional theoryand<i>ab-initio</i>theory, employing different orders ofcorrelation treatment with the purpose to provide accuratevalues as well as evaluate the quality of the lower ordermethods. A combined study of

APA, Harvard, Vancouver, ISO, and other styles

4

Elkelany, Khaled. "Design Of Enhanced Piezoelectric Materials From Quantum Chemical Calculations." Thesis, Pau, 2016. http://www.theses.fr/2016PAUU3001/document.

Full text

Abstract:

Une analyse exhaustive de la piézoélectricité a été réalisée par la modélisation moléculaire basée sur l'application des principes de la mécanique quantique. La calibration de la méthode et des paramètres du calcul est d'abord examinée en comparant les résultats calculés concernant les oxydes de silicium et de Germanium à leurs homologues expérimentaux. Ensuite, les paramètres microscopiques qui influencent chaque contribution de cette propriété macroscopique de réponse sont distinctement rationalisés. Enfin, après la rationalisation de la propriété piézoélectrique, la conception de matériaux

APA, Harvard, Vancouver, ISO, and other styles

5

Suess, C. J. "Quantum chemical calculations of the excited states of porphyrins." Thesis, University of Nottingham, 2018. http://eprints.nottingham.ac.uk/48422/.

Full text

Abstract:

The development of optical multidimensional spectroscopic techniques has opened up new possibilities for the study of biological processes. Ultrafast two-dimensional ultraviolet spectroscopy experiments have determined the rates of tryptophan → heme electron transfer and excitation energy transfer for the two tryptophan residues in myoglobin. Here we show that accurate prediction of these rates can be achieved using Marcus theory in conjunction with time dependent density functional theory (TDDFT). Key intermediate residues between the donor and acceptor are identified, and in particular the r

APA, Harvard, Vancouver, ISO, and other styles

6

Galek, Peter Tadeusz A. "Atomic and molecular electronic structure and quantum chemical calculations with quantum Monte Carlo." Thesis, University of Cambridge, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.614146.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Engström, Maria. "Quantum chemical calculations of electron paramagnetic resonance of biological radicals /." Linköping : Univ, 2001. http://www.bibl.liu.se/liupubl/disp/disp2001/tek679s.pdf.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Munzarová, Markéta. "Quantum chemical calculations of EPR parameters for transition metal complexes." [S.l. : s.n.], 2001. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB9587938.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Jansson, Magnus. "Quantum Chemical Calculations on ESR, Core Excitations, and Isotope Effects in Molecular Systems." Doctoral thesis, Uppsala University, Department of Quantum Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4226.

Full text

Abstract:

<p>In this thesis, quantum chemical calculations are undertaken mostly in order to interpret experimental results, but also to learn about computational techniques, their performance and their limitations. In paper I, the ionization-cleavage process of alkenes is investigated and two pathways are followed, one of initial cleavage and subsequent ionization and on the opposite, the other one of initial ionization and subsequent cleavage. The calculations reveal that ionization is best described by a vertical process, which is much faster than the relaxation of the molecule to its ionized structu

APA, Harvard, Vancouver, ISO, and other styles

10

Todorova, Teodora. "Quantum-chemical calculations of 2H-MoS₂: modelling the structure and reactivity /." Zürich, 2004. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=15848.

Full text

APA, Harvard, Vancouver, ISO, and other styles

More sources

Books on the topic "Quantum Chemicals calculations"

1

R, Langhoff Stephen, Taylor Peter R, and United States. National Aeronautics and Space Administration., eds. Accurate quantum chemical calculations. National Aeronautics and Space Administration, 1989.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

2

), Åbo akademi (1918, ed. Quantum chemical calculations on urocanic acid. Dept. of Physical Chemistry, Åbo Akademi University, 1998.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

3

R, Langhoff Stephen, ed. Quantum mechanical electronic structure calculations with chemical accuracy. Kluwer Academic Publishers, 1995.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

4

W, Bauschlicher Charles, Schwenke David W, and United States. National Aeronautics and Space Administration., eds. Chemical calculations on Cray computers. National Aeronautics and Space Administration, 1989.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

5

Zaikov, G. E., V. A. Babkin, and A. K. Haghi. Quantum-chemical calculation of unique molecular systems. Apple Academic Press, 2014.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

6

Langhoff, Stephen R., ed. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0193-6.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Langhoff, Stephen R. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Springer Netherlands, 1995.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

8

Bates, S. P. Quantum chemical calculations of zeolite acid-site models andtheircomplexes with bases. UMIST, 1994.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

9

Babkin, V. A., and G. E. Zaikov. Quantum-chemical calculations of molecular system as the basis of nanotechnologes in applied quantum chemistry. Nova Science Publishers, 2011.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

10

Langhoff, S. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Springer, 2011.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

More sources

Book chapters on the topic "Quantum Chemicals calculations"

1

Yates, Paul C. "Quantum Mechanics." In Chemical Calculations, 3rd ed. CRC Press, 2023. http://dx.doi.org/10.1201/9781003043218-7.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Bauschlicher, Charles W., Stephen R. Langhoff, and Peter R. Taylor. "Accurate Quantum Chemical Calculations." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470141267.ch3.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Takada, Tatsuo, Hanwen Ren, Jin Li, Weiwang Wang, Xiangrong Chen, and Qingmin Li. "Basics of Quantum Chemical Calculation." In Electric Charge Accumulation in Dielectrics: Measurement and Analysis. Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-6156-4_12.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Strasburger, Krzysztof, and Henryk Chojnacki. "Quantum Chemical Calculations on Positronic Systems." In Explicitly Correlated Wave Functions in Chemistry and Physics. Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-017-0313-0_10.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Nakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.

Full text

Abstract:

AbstractNowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excited state of crystals. Accordingly, in this chapter, two methods for calculatin

APA, Harvard, Vancouver, ISO, and other styles

6

Fabian, Walter M. F. "Quantum Chemical Calculation of Tautomeric Equilibria." In Tautomerism. Wiley-VCH Verlag GmbH & Co. KGaA, 2013. http://dx.doi.org/10.1002/9783527658824.ch13.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Takada, Tatsuo, Hanwen Ren, Jin Li, Weiwang Wang, Xiangrong Chen, and Qingmin Li. "Application Examples of Quantum Chemical Calculation." In Electric Charge Accumulation in Dielectrics: Measurement and Analysis. Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-6156-4_13.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Takada, Tatsuo, Hanwen Ren, Jin Li, Weiwang Wang, Xiangrong Chen, and Qingmin Li. "Analysis Examples by Quantum Chemical Calculation." In Electric Charge Accumulation in Dielectrics: Measurement and Analysis. Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-6156-4_14.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Delos, J. B. "Semiclassical Calculation of Quantum Mechanical Wavefunctions." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470142899.ch4.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Mester, Dávid, József Csontos, and Mihály Kállay. "Unconventional bond functions for quantum chemical calculations." In Péter R. Surján. Springer Berlin Heidelberg, 2015. http://dx.doi.org/10.1007/978-3-662-49825-5_25.

Full text

APA, Harvard, Vancouver, ISO, and other styles

Conference papers on the topic "Quantum Chemicals calculations"

1

Lukovits, I., T. Kosztolányi, E. Kálmán, and G. Pálinkás. "Corrosion Inhibitors: Correlation between Chemical Structure and Efficiency." In CORROSION 1999. NACE International, 1999. https://doi.org/10.5006/c1999-99242.

Full text

Abstract:

Abstract Corrosion inhibition efficiencies of heterocyclic, aromatic or partially saturated aromatic compounds (pyrimidines, benzothiazole derivatives, amino-acids containing an aromatic part, pyridines and quinolines) were correlated with quantum chemical indices of the respective molecules. Inhibition efficiencies measured in acidic solutions containing 0.001 and 0.01 mol/L of the inhibitor, respectively, were collected. The quantum chemical calculations were done by using the simple Hückel method. Comparison of inhibition efficiencies and the differences between energies of the highest occu

APA, Harvard, Vancouver, ISO, and other styles

2

Taylor, Christopher D. "The Corrosion Susceptibility Index- a Physics-Based Indicator of Localized Corrosion and Environmental Assisted Cracking Susceptibility for Alloys." In CONFERENCE 2023. AMPP, 2023. https://doi.org/10.5006/c2023-19408.

Full text

Abstract:

Abstract A physics-based model has been developed to improve the fundamental understanding of the active chemistry of metal and alloy surfaces that are exposed during aggressive pitting or the growth of an environmentally assisted crack in media containing chlorides and sulfides. In such cases, the perpetuation of corrosion or cracking depends on the interactions between the chemical species in the environment, the composition of the freshly exposed material surfaces and the underlying microstructure. A method for directly calculating the dominant chemical reactions occurring at such freshly e

APA, Harvard, Vancouver, ISO, and other styles

3

Kaji, Hironori. "Quantitative predictions of emission and charge transport in OLEDs based on quantum chemical calculations, multiscale simulations, and NMR." In Organic and Hybrid Light Emitting Materials and Devices XXVIII, edited by Tae-Woo Lee, Franky So, and Ji-Seon Kim. SPIE, 2024. http://dx.doi.org/10.1117/12.3027192.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Ramkumar, Sowmya, and D. Nalini. "Corrosion Abatement in Acid Pickling Industries by Effective N-Heterocyclic Compounds: Dry and Wet Lab Studies." In CORROSION 2016. NACE International, 2016. https://doi.org/10.5006/c2016-07431.

Full text

Abstract:

Abstract During the chemical cleaning process using acids, in many electroplating and other descaling industries, there exists the problem of heavy metal loss. Hence there is always a need for abatement of this metal loss. A critical (steady state) value of the resistivity to corrosion of two organic compounds, 5-[2-(4-methoxyphenyl)-vinyl]-3-phenyl isoxazole (MVI) and 5-[2-(4-methoxyphenyl)-vinyl]-1,3,8-triaza-cyclopenta[a]indene (MCI) were determined by a combination of non-electrochemical and electrochemical monitoring techniques. The behavior of organic compound, on a metallic alloy, i.e.,

APA, Harvard, Vancouver, ISO, and other styles

5

Yang, Jiang, and Xintong Wang. "Effect of Thio-Chemicals Molecular Structure for Corrosion Inhibition in CO2 Corrosive Environments." In SPE International Conference on Oilfield Chemistry. SPE, 2023. http://dx.doi.org/10.2118/213847-ms.

Full text

Abstract:

Abstract Carbon dioxide often exists in oil and gas fields, and CO2 flooding is also increasingly used to enhance oil recovery. CO2 is highly corrosive to steel in oilfield fluid. The effective and economical method for controlling corrosion is the addition of corrosion inhibitors for carbon steel materials. Small thio-compounds have been found effective to enhance corrosion inhibition of imidazoline inhibitors. In this study, several small thio-derivatives inhibitor including mercaptoethanol (ME), thiourea (TU), and mercaptoacetic acid (TGA) and 2-mercaptobenzimidazole (MBI) were compared to

APA, Harvard, Vancouver, ISO, and other styles

6

Yang, Jiang, and Xintong Wang. "Effect of Thio-Chemicals Molecular Structure for Corrosion Inhibition in CO2 Corrosive Environments." In SPE International Conference on Oilfield Chemistry. SPE, 2023. http://dx.doi.org/10.2118/213848-ms.

Full text

Abstract:

Abstract Carbon dioxide often exists in oil and gas fields, and CO2 flooding is also increasingly used to enhance oil recovery. CO2 is highly corrosive to steel in oilfield fluid. The effective and economical method for controlling corrosion is the addition of corrosion inhibitors for carbon steel materials. Small thio-compounds have been found effective to enhance corrosion inhibition of imidazoline inhibitors. In this study, several small thio-derivatives inhibitor including mercaptoethanol (ME), thiourea (TU), and mercaptoacetic acid (TGA) and 2-mercaptobenzimidazole (MBI) were compared to

APA, Harvard, Vancouver, ISO, and other styles

7

Imamura, Satoshi, Akihiko Kasagi, and Eiji Yoshida. "Offline Quantum Circuit Pruning for Quantum Chemical Calculations." In 2023 IEEE International Conference on Quantum Computing and Engineering (QCE). IEEE, 2023. http://dx.doi.org/10.1109/qce57702.2023.00047.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Onawole, Abdulmujeeb T., Ibnelwaleed A. Hussein, Musa E. M. Ahmed, Mohammed A. Saad, and Santiago Aparicio. "DFT-MD Dissolution of Oilfield Pyrite Scale using Borax." In Qatar University Annual Research Forum & Exhibition. Qatar University Press, 2020. http://dx.doi.org/10.29117/quarfe.2020.0017.

Full text

Abstract:

Introduction: Oilfield scales including pyrite form in oil and gas pipelines, underground tubing, and surface equipment thus blocking the flow of fluids and hindering production. Hence, the need for the development of effective chemicals in scale dissolution and removal. Materials and methods: A computational technique known as Density Functional Theory- Molecular Dynamics (DFT-MD) was employed to investigate the use of borax in scale dissolution. This method aids the understanding at the atomic level of scale dissolution by using Quantum ATK’s virtual Nano lab and VASP for model building and

APA, Harvard, Vancouver, ISO, and other styles

9

Atroshko, M. A., S. N. Shahab, J. V. Ignatovich, N. V. Bogdanova, Y. Shu, and W. Hui. "QUANTUM-CHEMICAL CALCULATION OF PYRIMIDINE BASES." In SAKHAROV READINGS 2022: ENVIRONMENTAL PROBLEMS OF THE XXI CENTURY. International Sakharov Environmental Institute of Belarusian State University, 2022. http://dx.doi.org/10.46646/sakh-2022-2-396-399.

Full text

Abstract:

The paper presents the data of semi-empirical and theoretical calculations of molecules in the medium of the solvent, their absorption spectrum and the optimized structure with the value of the total energy of the system.

APA, Harvard, Vancouver, ISO, and other styles

10

Atroshko, M. A., S. N. Shahab, V. A. Tarasevich, D. A. Martsinkevich, N. V. Bogdanova, and W. Hui. "QUANTUM-CHEMICAL CALCULATION OF CHALCON DERIVATIVES." In SAKHAROV READINGS 2022: ENVIRONMENTAL PROBLEMS OF THE XXI CENTURY. International Sakharov Environmental Institute of Belarusian State University, 2022. http://dx.doi.org/10.46646/sakh-2022-2-391-393.

Full text

Abstract:

The paper presents the data of semi-empirical and theoretical calculations of molecules in the medium of the solvent, their absorption spectrum and the optimized structure with the value of the total energy of the system.

APA, Harvard, Vancouver, ISO, and other styles

Reports on the topic "Quantum Chemicals calculations"

1

Zhang, Shiwei, and Enrico Rossi. Quantum Monte Carlo Calculations of Chemical Binding and Reactions. Office of Scientific and Technical Information (OSTI), 2024. http://dx.doi.org/10.2172/2447629.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Martin, R. L., T. V. Russo, and P. J. Hay. New approaches for quantum chemical calculations on very large molecules. Office of Scientific and Technical Information (OSTI), 1996. http://dx.doi.org/10.2172/212474.

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!