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General
COSMO-RS, COSMO-SAC, UNIFAC
COSMO result files
The COSMO-RS program
Polymers with COSMO-RS(-SAC)
Pitzer-Debye-Hückel long-range electrostatic correction
The UNIFAC program
Pure compound property prediction
Solvent Optimization
Scripting with COSMO-RS
Advanced scripting examples with PLAMS/pyCRS
Required Citations
Keywords
FAQ
COSMO-RS
Documentation
/
COSMO-RS
/
Index
Index
Symbols
|
A
|
B
|
C
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
Symbols
.compkf file
.cos file
.coskf file
.cosmo file
.t21 file
A
activity coefficients
ADF COSMO calculation
ADF COSMO settings
adf.rkf file
ADFCRS-2010
ADFCRS-2018
ADFCRS-IL-2014
ADFCRS-POLYMERS-2019
amsprep module
amsreport module
available_properties (in module pyCRS.PropPred)
B
binary mixture
boiling point
C
calculation of properties
cavity construction:
combinatorial term
composition line
compounds
COSKF file
COSMO accuracy:
COSMO cavity construction:
COSMO file
COSMO result file
COSMO-RS parameters
COSMO-RS program
COSMO-RS program crs
COSMO-RS theory
COSMO-SAC
COSMO-SAC 2013-ADF
COSMO-SAC 2013-ADF parameters
COSMO-SAC 2016-ADF
COSMO-SAC DHB-ADF
COSMO-SAC parameters
COSMO-SAC theory
cosmo2kf
crsprep module
E
element specific parameters
estimate() (in module pyCRS.FastSigma)
(in module pyCRS.PropPred)
examples
excess energies
execution of COSMO-RS
execution of UNIFAC
,
[1]
,
[2]
F
fast approximation
Fast Sigma COSMO file
Fast Sigma COSMO settings
flash point
Flory-Huggins parameter
G
get_sigma_profile() (pyCRS.Molecule method)
get_tdep_values() (pyCRS.Molecule method)
H
Henry's law constants
hydrogen bond interaction
I
infinite dilute
K
kf2cosmo
L
liquid-liquid extraction
LLE binary mixture
LLE diagram
LLE ternary mixture
log P
M
mass fractions
module
pyCRS.FastSigma
pyCRS.Input
pyCRS.Output
pyCRS.PropPred
molar fractions
Molecule (class in pyCRS)
MOPAC COSMO file
MOPAC COSMO settings
O
Octanol/Water partition coefficients
optimizing solubility
optimizing the solvent
P
partition coefficients
PDH
pKa values
polymer sigma-profile
polymers
property prediction
pure compound properties
pyCRS.FastSigma
module
pyCRS.Input
module
pyCRS.Output
module
pyCRS.PropPred
module
Q
QSPR COSMO file
R
read_sdf() (in module pyCRS.Input)
read_smiles() (in module pyCRS.Input)
S
scripting examples
sigma potential:
sigma profile
solubility
solvation energies
solvent boiling point
solvent flash point
solvent optimization
solvent vapor pressure
T
ternary mixture
theory COSMO-RS
theory COSMO-SAC
theory UNIFAC
Tuorial Polymers
Tutorial COSMO files
Tutorial parameters and analysis
Tutorial pKa
Tutorial Properties
U
UNIFAC
UNIFAC program
UNIFAC program unifac
units (in module pyCRS.PropPred)
V
vapor pressure
VLE binary mixture
VLE diagram
VLE ternary mixture
W
write_kf() (in module pyCRS.Output)