Molecular Simulation

Dataverse concerning Molecular simulation studies.

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

331 to 340 of 578 Results

350_slit_ben_030.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.5 KB - MD5: e7ade24dcab5f29cc94cb8cbe18c88f5 Main topology file of the simulation box of the slit-pore without surface functionalization with 30 Benzene molecules in water simulated at 350 K in .top format.
350_slit_ben_060.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 7.0 MB - MD5: 3408733f1d7f86fba0966130f61ed4cb Cartesian coordinates of the simulation box of the slit-pore without surface functionalization with 60 Benzene molecules in water simulated at 350 K in .gro format.
350_slit_ben_060.ndx Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 3.1 MB - MD5: e372a241887ac841be6e6d6505b36273 Index file of the simulation box of the slit-pore without surface functionalization with 60 Benzene molecules in water simulated at 350 K in .ndx format.
350_slit_ben_060.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.5 KB - MD5: 8f071c5e1bcd79dc9eec3488637c7190 Main topology file of the simulation box of the slit-pore without surface functionalization with 60 Benzene molecules in water simulated at 350 K in .top format.
350_slit_ben_180.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 10.8 MB - MD5: af7e41d35f6bf912254d43223e4c4601 Cartesian coordinates of the simulation box of the slit-pore without surface functionalization with 180 Benzene molecules in water simulated at 350 K in .gro format.
350_slit_ben_180.ndx Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 3.1 MB - MD5: 8bf96171f33ff0279bf17c07d4f2e2a3 Index file of the simulation box of the slit-pore without surface functionalization with 180 Benzene molecules in water simulated at 350 K in .ndx format.
350_slit_ben_180.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.5 KB - MD5: 3707af08ce5bf559485a40edde8e6612 Main topology file of the simulation box of the slit-pore without surface functionalization with 180 Benzene molecules in water simulated at 350 K in .top format.
350_slit_trofy_11_ben_030.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 10.9 MB - MD5: 10f54fa36773cca1fd92484c945ce6cc Cartesian coordinates of the simulation box of the slit-pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .gro format.
350_slit_trofy_11_ben_030.ndx Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 3.2 MB - MD5: 7ddc545c5f394b932eadb2dd726ffc77 Index file of the simulation box of the slit-pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .ndx format.
350_slit_trofy_11_ben_030.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 2.7 KB - MD5: 66e15c4865ef6cd7817da18d68c3f5af Main topology file of the simulation box of the slit-pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .top format.

350_slit_ben_030.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 1.5 KB -

Main topology file of the simulation box of the slit-pore without surface functionalization with 30 Benzene molecules in water simulated at 350 K in .top format.

350_slit_ben_060.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 7.0 MB -

Cartesian coordinates of the simulation box of the slit-pore without surface functionalization with 60 Benzene molecules in water simulated at 350 K in .gro format.

350_slit_ben_060.ndx

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 3.1 MB -

Index file of the simulation box of the slit-pore without surface functionalization with 60 Benzene molecules in water simulated at 350 K in .ndx format.

350_slit_ben_060.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 1.5 KB -

Main topology file of the simulation box of the slit-pore without surface functionalization with 60 Benzene molecules in water simulated at 350 K in .top format.

350_slit_ben_180.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 10.8 MB -

Cartesian coordinates of the simulation box of the slit-pore without surface functionalization with 180 Benzene molecules in water simulated at 350 K in .gro format.

350_slit_ben_180.ndx

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 3.1 MB -

Index file of the simulation box of the slit-pore without surface functionalization with 180 Benzene molecules in water simulated at 350 K in .ndx format.

350_slit_ben_180.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 1.5 KB -

Main topology file of the simulation box of the slit-pore without surface functionalization with 180 Benzene molecules in water simulated at 350 K in .top format.

350_slit_trofy_11_ben_030.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 10.9 MB -

Cartesian coordinates of the simulation box of the slit-pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .gro format.

350_slit_trofy_11_ben_030.ndx

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 3.2 MB -

Index file of the simulation box of the slit-pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .ndx format.

350_slit_trofy_11_ben_030.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 2.7 KB -

Main topology file of the simulation box of the slit-pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .top format.

Add Data

Share Dataverse

Link Dataverse

Reset Modifications