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Structural Properties of Metal–Organic Frameworks at Elevat..:

Felix R. S. Purtscher (14374290) ; Leo Christanell (14374293) ; Moritz Schulte (14374296)...
https://figshare.com/articles/journal_contribution/Structural_Properties_of_Metal_Organic_Frameworks_at_Elevated_Thermal_Conditions_via_a_Combined_Density_Functional_Tight_Binding_Molecular_Dynamics_DFTB_MD_Approach/21860154. , 2023

Link: https://doi.org/10.1021/acs.jpcc.2c05103.s001

RT Journal
T1 <Title>Structural Properties of Metal–Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftunivfreestate:oai:figshare.com:article_21860154&Exemplar=1&LAN=DE
				
A1 Felix R. S. Purtscher (14374290)
A1 Leo Christanell (14374293)
A1 Moritz Schulte (14374296)
A1 Stefan Seiwald (14374299)
A1 Markus Rödl (12308492)
A1 Isabell Ober (10994850)
A1 Leah K. Maruschka (14374302)
A1 Hassan Khoder (14129928)
A1 Heidi A. Schwartz (4507081)
A1 El-Eulmi Bendeif (1987864)
A1 Thomas S. Hofer (1295229)
YR 2023
K1 Biophysics
K1 Computational Biology
K1 Space Science
K1 Biological Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 Physical Sciences not elsewhere classified
K1 respective unit cells
K1 matsci parameter sets
K1 individual snapshots taken
K1 extended tight binding
K1 simulation data shows
K1 nonzero thermal conditions
K1 different dftb methods
K1 averaged xrd patterns
K1 based mof systems
K1 target systems
K1 simulation trajectory
K1 pressure conditions
K1 xrd patterns
K1 two al
K1 study 5000
K1 structural properties
K1 scc dftb
K1 regular intervals
K1 ray diffraction
K1 noncovalent interactions
K1 molecular dynamics
K1 lattice constants
K1 highly efficient
K1 good agreement
K1 four zn
K1 flexible workflow
K1 energy minimizations
K1 distribution functions
K1 directly accessible
K1 constant temperature
K1 associated x
K1 15 k
K1 013 bar
JF https://figshare.com/articles/journal_contribution/Structural_Properties_of_Metal_Organic_Frameworks_at_Elevated_Thermal_Conditions_via_a_Combined_Density_Functional_Tight_Binding_Molecular_Dynamics_DFTB_MD_Approach/21860154
LK http://dx.doi.org/https://doi.org/10.1021/acs.jpcc.2c05103.s001
DO https://doi.org/10.1021/acs.jpcc.2c05103.s001
SF ELIB - SuUB Bremen

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