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Keyword    quantum chemistry

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Astrochemistry as a Gateway to Teaching and Learning Threshold Concepts in Physical Chemistry
by Wilson K. Gichuhi
World Journal of Chemical Education. 2019, 7(3), 209-215. DOI: 10.12691/wjce-7-3-4
Pub. Date: July 08, 2019Views: 9763Downloads: 9964
Astrochemistry physical chemistry kinetics quantum chemistry thermodynamics curriculum
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Visualizing the Origin of the Exchange Energy
by Surusch Djalali, Amitabh Banerji, Martin Kleinschmidt, Peter Gilch and Lena Halbrügge
World Journal of Chemical Education. 2023, 11(4), 141-148. DOI: 10.12691/wjce-11-4-3
Pub. Date: December 10, 2023Views: 2246Downloads: 5511
upper-division undergraduate chemistry bachelor programs in Europe physical chemistry quantum chemistry photochemistry exchange energy particle-in-a-box model
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Theoretical Study on Imidazopyridinyl-chalcones based Dimers Mechanism of Formation Using Quantum Chemistry Methods
by Bibata KONATE, Sopi Thomas AFFI, Doh Soro, Kafoumba BAMBA and Nahossé ZIAO
Journal of Materials Physics and Chemistry. 2022, 10(1), 1-9. DOI: 10.12691/jmpc-10-1-1
Pub. Date: December 09, 2021Views: 6285Downloads: 7123
Quantum chemistry Dimerization Imidazopyridinyl-chalcone Reaction mechanism DFT method
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Modeling of Ionization Energy of Elements Using Hartree-FockMethod: An Introduction to Computational Quantum Chemistry for Undergraduate Students
by Krishnamohan G P, Thomas Mathew, Simi Saju and James T. Joseph
World Journal of Chemical Education. 2017, 5(3), 112-119. DOI: 10.12691/wjce-5-3-6
Pub. Date: May 26, 2017Views: 19776Downloads: 17110
periodic properties computational chemistry Hartree-Fock ionization energy atomic structure
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Evaluation of Antioxidant Activity of Tea Polyphenols by a Quantum Chemistry Calculation Method - PM6
by Qing Meng, Ziyin Yang, Guoliang Jie, Ying Gao, Xinghai Zhang, Wei Li, Bo Li and Youying Tu
Journal of Food and Nutrition Research. 2014, 2(12), 965-972. DOI: 10.12691/jfnr-2-12-17
Pub. Date: November 28, 2014Views: 30815Downloads: 27088Citations: 2
antioxidantactivity tea polyphenols HOF PM6
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Predictive Modeling of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at the Hartree-Fock (HF) / 6-31G (d, p) Level
by Fandia Konate, Fatogoma Diarrrassouba, Georges Stéphane Dembele, Mamadou Guy-Richard Koné, Bibata Konaté, Nanou Tiéba Tuo and Nahossé Ziao
Journal of Materials Physics and Chemistry. 2021, 9(2), 56-62. DOI: 10.12691/jmpc-9-2-3
Pub. Date: September 28, 2021Views: 3763Downloads: 4716
antimalarial activity quantum chemistry Dihydrothiophenone QSAR MLR
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QSAR Study of a Serie of Benzimidazolylchalcone Derivatives by the Density Fonctional Theory (DFT) Method
by Doumadé ZON, Jean Stéphane N’DRI, Adéyolé TIMOTOU, Ahmont Landry Claude KABLAN, Mamadou Guy-Richard KONÉ, Mahama OUATTARA and Drissa SISSOUMA
Journal of Materials Physics and Chemistry. 2021, 9(1), 9-15. DOI: 10.12691/jmpc-9-1-2
Pub. Date: April 24, 2021Views: 4345Downloads: 5678
benzimidazolylchalcone Quantum chemistry QSAR Quantum Descriptors Anthelminthical activity
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DFT-Calculations of Thermodynamic Parameters of ZnTe, ZnSe, ZnS Crystals
by T.O. Parashchuk, N.D. Freik and P.M. Fochuk
Physics and Materials Chemistry. 2014, 2(1), 14-19. DOI: 10.12691/pmc-2-1-3
Pub. Date: February 23, 2014Views: 29600Downloads: 23055
DFT cluster model quantum chemistry Zinc chalcogenide thermodynamic parameters
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