TNT interaction with BN Nanocone: A comprehensive computational study
1. TNT interaction with BN Nanocone: A comprehensive computational study

Mohammad Reza Jalali Sarvestani

Volume 3, Issue 4 , Autumn 2020, , Pages 317-328

http://dx.doi.org/10.26655/jmchemsci.2020.4.1

Abstract
  In this study, trinitrotoluene (TNT) adsorption on the surface of the boron nitride nanocone was investigated using the infra-red (IR), natural bond orbital (NBO), and frontier molecular ...  Read More
Adsorption of melphalan anticancer drug on the surface of boron nitride cage (B12N12): A comprehensive DFT study
2. Adsorption of melphalan anticancer drug on the surface of boron nitride cage (B12N12): A comprehensive DFT study

Elahe Sadat Mirkamali; Roya Ahmadi

Volume 3, Issue 3 , Summer 2020, , Pages 199-207

http://dx.doi.org/10.26655/JMCHEMSCI.2020.3.1

Abstract
  In this study, boron nitride cage (B12N12) adsorption with Melphalan anticancer agent in solvent phase (water) was studied using the density function theory (DFT) method. First, the ...  Read More