hydroformylation_archive_v1.zip
hydroformylation_archive_v1
DFT_binding_energies
MOF-74_Zn
M-Co
Zn-Co.png
265.9 kB
cp2k.sh
5.8 kB
mof74-1.restart
14.6 kB
mof74-pos-1.xyz
1.4 MB
mof74.inp
5.0 kB
mof74.out
7.0 MB
mof74.xyz
5.7 kB
M-H
Zn-Co.png
301.1 kB
cp2k.sh
5.8 kB
mof74-1.restart
14.8 kB
mof74-pos-1.xyz
1.9 MB
mof74.inp
5.0 kB
mof74.out
6.1 MB
mof74.xyz
5.8 kB
M-ads
Zn-Co.png
307.2 kB
cp2k.sh
5.8 kB
mof74-1.restart
14.8 kB
mof74-pos-1.xyz
903.1 kB
mof74.inp
5.0 kB
mof74.out
4.8 MB
mof74.xyz
5.8 kB
binding2
Zn-Co.png
380.1 kB
cp2k.sh
5.8 kB
mof74-1.restart
14.6 kB
mof74-pos-1.xyz
1.6 MB
mof74.inp
5.0 kB
mof74.out
7.9 MB
mof74.xyz
5.7 kB
UMCM-1
Zn
cp2k.sh
5.9 kB
umcm1-1.restart
47.7 kB
umcm1-pos-1.xyz
3.0 MB
umcm1.inp
5.0 kB
umcm1.out
11.4 MB
umcm1.xyz
25.4 kB
umcm_Zn.png
136.3 kB
Zn-HCoCO4
Zn-H.png
180.2 kB
cp2k.sh
5.9 kB
umcm1-1.restart
47.0 kB
umcm1-pos-1.xyz
1.8 MB
umcm1.inp
5.0 kB
umcm1.out
7.6 MB
umcm1.xyz
25.5 kB
Zn-ads
Zn-ads.png
116.8 kB
cp2k.sh
5.9 kB
umcm1-1.restart
47.8 kB
umcm1-pos-1.xyz
3.1 MB
umcm1.inp
5.0 kB
umcm1.out
11.6 MB
umcm1.xyz
25.5 kB
UMCM-1-NH2
NH2
NH2-Co.png
184.7 kB
cp2k.sh
5.8 kB
umcm1_nh2-pos-1.xyz
1.7 MB
umcm1_nh2.inp
5.0 kB
umcm1_nh2.out
7.3 MB
umcm1_nh2.xyz
25.5 kB
NH2_ads
NH2-Co.png
184.7 kB
cp2k.sh
5.8 kB
umcm1_nh2-pos-1.xyz
2.9 MB
umcm1_nh2.inp
5.0 kB
umcm1_nh2.out
10.8 MB
umcm1_nh2.xyz
25.6 kB
Zn
Zn-Co.png
181.0 kB
cp2k.sh
5.8 kB
umcm1_nh2-pos-1.xyz
2.5 MB
umcm1_nh2.inp
5.0 kB
umcm1_nh2.out
9.8 MB
umcm1_nh2.xyz
25.5 kB
Zn-H
Zn-H.png
129.5 kB
cp2k.sh
5.8 kB
umcm1_nh2-pos-1.xyz
2.3 MB
umcm1_nh2.inp
5.0 kB
umcm1_nh2.out
9.0 MB
umcm1_nh2.xyz
25.6 kB
Zn-ads
Zn-CO.png
217.7 kB
cp2k.sh
5.8 kB
umcm1_nh2-pos-1.xyz
1.9 MB
umcm1_nh2.inp
5.0 kB
umcm1_nh2.out
8.0 MB
umcm1_nh2.xyz
25.6 kB
UMCM-1-PPh2
PH2
PH2-Co.png
105.0 kB
cp2k.sh
5.8 kB
umcm1_ph2-pos-1.xyz
4.0 MB
umcm1_ph2.inp
5.0 kB
umcm1_ph2.out
14.2 MB
umcm1_ph2.xyz
26.5 kB
PH2-ads
PH2-ads.png
179.4 kB
cp2k.sh
5.8 kB
umcm1_ph2-pos-1.xyz
2.8 MB
umcm1_ph2.inp
5.0 kB
umcm1_ph2.out
10.8 MB
umcm1_ph2.xyz
26.6 kB
Zn
Zn-Co-a.png
168.5 kB
cp2k.sh
5.8 kB
umcm1_ph2-pos-1.xyz
2.5 MB
umcm1_ph2.inp
5.0 kB
umcm1_ph2.out
9.5 MB
umcm1_ph2.xyz
26.5 kB
Zn-H
Zn-Co.png
207.9 kB
cp2k.sh
5.8 kB
umcm1_ph2-pos-1.xyz
3.2 MB
umcm1_ph2.inp
5.0 kB
umcm1_ph2.out
12.1 MB
umcm1_ph2.xyz
26.6 kB
Zn-ads
Zn-Co.png
201.9 kB
cp2k.sh
5.8 kB
umcm1_ph2-pos-1.xyz
3.4 MB
umcm1_ph2.inp
5.0 kB
umcm1_ph2.out
12.3 MB
umcm1_ph2.xyz
26.6 kB
force_fields
carbon_monoxide.def
920 Bytes
force_field_mixing_rules.def
1.4 kB
hexene.def
1.4 kB
hydrogen.def
767 Bytes
i-heptanal.def
1.8 kB
n-heptanal.def
1.7 kB
pseudo_atoms.def
2.0 kB
raspa_inputs
simulation.input_hexene_saturation_homogeneous
1.1 kB
simulation.input_hexene_saturation_mof
1.2 kB
simulation.input_semigrand
4.7 kB
structures_PBEsol_REPEAT
Co-MOF-74_charged.cif
20.5 kB
MOF-5_charged.cif
7.0 kB
Mg-MOF-74_charged.cif
20.5 kB
Ni-MOF-74_charged.cif
20.5 kB
UMCM-1_charged.cif
32.0 kB
UMCM-NH2_charged.cif
32.8 kB
UMCM-PPh2_charged.cif
40.2 kB
Zn-MOF-74_charged.cif
20.5 kB
zeopp_input_outputs
Co-MOF-74_charged_dreiding.volpo
484 Bytes
DREIDING-UFF.rad
1.1 kB
MOF-5_charged_dreiding.volpo
476 Bytes
Mg-MOF-74_charged_dreiding.volpo
486 Bytes
Ni-MOF-74_charged_dreiding.volpo
483 Bytes
UMCM-1_charged_dreiding.volpo
480 Bytes
UMCM-NH2_charged_dreiding.volpo
481 Bytes
UMCM-PPh2_charged_dreiding.volpo
486 Bytes
Zn-MOF-74_charged_dreiding.volpo
485 Bytes
compute_volpo_dreiding.sh
179 Bytes
std.mass
1.2 kB