Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods

By Alvarez-Ros Margarita Clara   Palafox Mauricio Alcolea  

Pharmaceuticals, Vol. 7, Iss. 6, 2014-06 ,pp. : 695-722

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Challenging Density Functional Theory Calculations with Hemes and Porphyrins

By de Visser Sam P.   Stillman Martin J.  

International Journal of Molecular Sciences, Vol. 17, Iss. 4, 2016-04 ,pp. : 519-519

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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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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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Editorial foreword Special Issue on Application of Density Functional Theory in Chemical Reactions

By Chatterjee Abhijit  

International Journal of Molecular Sciences, Vol. 3, Iss. 4, 2002-04 ,pp. : 234-236

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