Density Functional Theory (DFT) Study of Edaravone Derivatives as Antioxidants

By Borges Rosivaldo S.   Queiroz Auriekson N.   Mendes Anna P. S.   Araújo Sanderson C.   França Luiz C. S.   Franco Edna C. S.   Leal Walace G.   da Silva Albérico B. F.  

International Journal of Molecular Sciences, Vol. 13, Iss. 6, 2012-06 ,pp. : 7594-7606

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The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study

By Chandrakumar K. R. S.   Pal Sourav  

International Journal of Molecular Sciences, Vol. 3, Iss. 4, 2002-04 ,pp. : 324-337

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One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities

By Rasool Nasir   Kanwal Aqsa   Rasheed Tehmina   Ain Quratulain   Mahmood Tariq   Ayub Khurshid   Zubair Muhammad   Khan Khalid Mohammed   Arshad Muhammad Nadeem   M. Asiri Abdullah   Zia-Ul-Haq Muhammad   Jaafar Hawa Z. E.  

International Journal of Molecular Sciences, Vol. 17, Iss. 7, 2016-06 ,pp. : 912-912

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Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study

By Gaines Etienne   Di Tommaso Devis  

Pharmaceutics, Vol. 10, Iss. 1, 2018-01 ,pp. : 12-12

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Improving the Accuracy of Density Functional Theory (DFT) Calculation for Homolysis Bond Dissociation Energies of Y-NO Bond: Generalized Regression Neural Network Based on Grey Relational Analysis and Principal Component Analysis

By Li Hong Zhi   Tao Wei   Gao Ting   Li Hui   Lu Ying Hua   Su Zhong Min  

International Journal of Molecular Sciences, Vol. 12, Iss. 4, 2011-04 ,pp. : 2242-2261

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