Ignacy C, Krishna K G.A density functional theory- and atoms in molecules-based study of NINTA and NINTPA complexes toward physical properties controlling their stability.A new method of computing a formation constant[J].Inorg Chem, 2010,49: 6931-6941.
[2]
Takumi H, Hideaki T, Masayoshi N, et al.QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution[J].Chemical Physics Letters, 2006,432: 240-244.
[3]
Tomas Z, Zdenek C, Jaroslav V.Cisplatin interaction with cysteine and methionine in aqueous solution: computational DFT/PCM study[J].J Phys Chem B, 2009,113: 3139-3150.
[4]
Paul R R.Computational analysis of the solvent wffect on the barrier to rotation about the conjugated C-N bond in methyl N,N-dimethylcarbamate[J].J Org Chem, 2000,65: 7930-7937.
[5]
CHEN Xue-nian , BAO Xiao-guang, ZHAO Ji-cheng, et al.Experimental and computational study of the formation mechanism of the diammoniate of diborane: the role of dhydrogen bonds[J].J Am Chem Soc, 2011,133: 14172-14175.
[6]
ZHANG Chao-yang, LI Yu-zhen, XIONG Ying, et al.Acid and alkali effects on the decomposition of HMX molecule: a computational study[J].J Phys Chem A,2011,115: 11971-11978.
[7]
柴涛, 周圣, 张景林.超临界流体反溶剂法制备高聚物粘结炸药技术初探[J].含能材料.2005,13(4): 205-207.CHAI Tao, ZHOU Sheng, ZHANG Jing-lin.Preparation of PBX by supercritical fluid anti-solvent method[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2005,13(4):205-207
[8]
冯岩岩.炸药生产中常用有机溶剂回收的试验研究[D].南京理工大学.2012.
[9]
LI Ping, Bu Yu-xiang, AI Hong-qi.Density functional studies on conformational behaviors of glycinamide in solution[J].J Phys Chem B,2004,108: 1405-1413.
[10]
Kevin E R, Jiri V, Pavel H.Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest[J].Phys Chem Chem Phys, 2007,9: 5555-5560.
[11]
Bishwajit G, Dana A F, Marisa C K.Relevance of torsional effects to the conformational equilibria of 1,5-diaza-cis-decalins: a theoretical and experimental study[J].J Org Chem, 2001,66: 1103-1108.
[12]
Ikchoon L, Chang Kon Kim, In Suk Han.Theoretical studies of solvent effect on the basicity of substituted pyridines[J].J Phys Chem B, 1999,103: 7302-7307.
[13]
Michael B, Nicolas S, Alain C.Water versus acetonitrile coordination to uranyl.density functional study of cooperative polarization effects in solution[J].Inorg Chem, 2011,50: 299-308.
[14]
Mikael P and Peter A K.Ab Initio quantum mechanical and molecular dynamical study of intra- and intermolecular anhydride formation[J].J Phys Chem A, 1999,104: 8067-8074.
[15]
王保民, 张景林.气体反溶剂(GAS)过程细化技术及对炸药安全性能的影响研究[J].中国安全科学学报.2001,11(4): 32-34.WANG Bao-min,ZHANG Jing-lin.Study on fining technology of gas anti-solvent (GAS) process and its effect on safety of the explosive[J].China Safety Science Journal, 2001,11(4): 32-34.
[16]
Melius C F.The thermochemistry and reaction pathways of energetic material decomposition and combustion[J].Philosophical Transactions: Physical Sciences and Engineering,1992,339: 365-376.
[17]
Kiselev V G, Gritsan N P.Theoretical study of the primary processes in the thermal decomposition of hydrazinium nitroformate[J].J Chem Phys A, 2009,113: 11067-11074.
[18]
陈锋.乳化炸药与有机溶剂混合物热分解机理研究[D].安徽: 安徽理工大学, 2006.
[19]
姬广富.高能钝感炸药分子和晶体的结构和性能的理论研究[D].南京: 南京理工大学, 2002.
[20]
Becke, A.D.Density-functional thermochemistry.III.the role of exact exchange[J].J Chem Phys, 1993,98: 5648-5652.
[21]
Lee C, Yang W, Parr R G.Development of the colle-salvetti correlation-energy formula into a functional of the electron density[J].Phys Rev B, 1988,37: 785.
[22]
Eckert F K.Fast solvent screening via quantum chemistry: COSMO-RS approach[J].AIChE J, 2002,48: 369-385.
[23]
Frisch M.J, Trucks G W, Schlegel, H B, et al.Gaussian03[CP], Revision B.05; Gaussian[CP], Inc: Pittsburgh, PA, 2003.
[24]
ZHANG Chao-yang, SHU Yuan-jie, HUANG Yi-gang, et al.Investigation of correlation between impact sensitivities and nitro group charges in nitro compounds[J].J Phys Chem B, 2005,109: 8978-8982.
