An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package

1999 ◽  
Vol 101 (6) ◽  
pp. 396-408 ◽  
Author(s):  
Cory C. Pye ◽  
Tom Ziegler
Keyword(s):  
Density Functional ◽  
Screening Model ◽  
Amsterdam Density Functional

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents

2009 ◽  
Vol 87 (7) ◽  
pp. 790-797 ◽  
Author(s):  
Cory C. Pye ◽  
Tom Ziegler ◽  
Erik van Lenthe ◽  
Jaap N. Louwen
Keyword(s):  
Density Functional ◽  
Binary Solvent ◽  
Liquid Equilibrium ◽  
Functional Program ◽  
Screening Model ◽  
Density Fitting ◽  
Binary Solvent Systems ◽  
Solvent Systems ◽  
Fitting In ◽  
Amsterdam Density Functional

The conductor-like screening model for real solvents (COSMO-RS) has been implemented in the Amsterdam density functional program. The surface building routines now allow for finer discretization of the GEPOL-based surfaces, and an additional surface due to Delley has been incorporated. One problem identified is the need for accurate density fitting in the region of the surface points. Another difficulty is the need to explicitly state for which atoms the hydrogen-bonding term applies. We present some vapour–liquid equilibrium curves of binary solvent systems to demonstrate the utility of the method.

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program

2016 ◽  
Vol 38 (4) ◽  
pp. 238-249 ◽  
Author(s):  
Danny Schlüns ◽  
Mirko Franchini ◽  
Andreas W. Götz ◽  
Johannes Neugebauer ◽  
Christoph R. Jacob ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Program ◽  
Functional Theory ◽  
Slater Function ◽  
Analytical Gradients ◽  
Amsterdam Density Functional

Theoretical Chemical Investigation and Detonation Characterization of AAOF and ACOF

2014 ◽  
Vol 997 ◽  
pp. 85-88
Author(s):  
Biao Yan ◽  
Hong Yu Zhou
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Energetic Compounds ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equivalent Equation ◽  
Experimental Density ◽  
Amsterdam Density Functional ◽  
Density Results

3-Amino-4-aminoximidofurazan (AAOF) and 3-Amino-4-chloroximidofurazan (ACOF) are important precursor of synthesizing new furazanon (furoxano) energetic compounds. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequency of AAOF and ACOF. The detonation velocity (D) and pressure (P) of the two compounds were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of AAOF and ACOF is the loss of OH from N4, the changed in group have some effect on HOMO, but this have little effect on HOMO, AAOF has better thermal stability and detonation performance than ACOF.

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