분자표면 정전기 전위를 이용한 화약분자의 밀도 예측 연구

초록

Densities of high energetic molecules in the solid state have been calculated with a simple scheme based on molecular surface electrostatic potentials (MSEP). A scheme with MESP for density estimation was originally developed by Politzer et. al, and further modified by one of the author (C.K. Kim) to calculate electrostatic potential on a simpler van der Waals surface.