Deterministic role of structural flexibility on catalytic activity of conductive 2D layered metal–organic frameworks

2021 ◽  
Author(s):  
Mohammad R. Momeni ◽  
Zeyu Zhang ◽  
Farnaz A. Shakib
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Catalytic Activity ◽  
Metal Organic Frameworks ◽  
Structural Flexibility ◽  
Classical Molecular Dynamics ◽  
Structural Deformations ◽  
Metal Organic

A combined quantum mechanics and classical molecular dynamics approach is used to unravel the effects of structural deformations and heterogeneity on catalytic activity of 2D π-stacked layered metal–organic frameworks.

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

2018 ◽  
Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Rates ◽  
Nucleophilic Attack ◽  
Classical Molecular Dynamics ◽  
Ubiquitin Conjugating Enzyme ◽  
Conjugating Enzyme

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.

Classification and role of modulators on crystal engineering of metal organic frameworks (MOFs)

2021 ◽  
Vol 444 ◽  
pp. 214064
Author(s):  
Danni Jiang ◽  
Chao Huang ◽  
Jian Zhu ◽  
Ping Wang ◽  
Zhiming Liu ◽  
...  
Keyword(s):  
Crystal Engineering ◽  
Metal Organic Frameworks ◽  
Metal Organic

scholarly journals Porphyrin and phthalocyanine-based Metal Organic Frameworks beyond metal-carboxylates

2020 ◽  
Author(s):  
Siddhartha De ◽  
Thomas Devic ◽  
Alexandra Fateeva
Keyword(s):  
Porous Materials ◽  
Metal Organic Frameworks ◽  
Metal Carboxylates ◽  
Natural Systems ◽  
Metal Organic

Given the ubiquitous role of porphyrins in natural systems, these molecules and related derivatives such as phthalocyanines are fascinating building units to achieve functional porous materials. Porphyrin-based MOFs have been...

Metal-organic frameworks for electrochemical reduction of carbon dioxide: The role of metal centers

2020 ◽  
Vol 40 ◽  
pp. 156-170 ◽  
Author(s):  
Ping Shao ◽  
Luocai Yi ◽  
Shumei Chen ◽  
Tianhua Zhou ◽  
Jian Zhang
Keyword(s):  
Carbon Dioxide ◽  
Electrochemical Reduction ◽  
Metal Organic Frameworks ◽  
Metal Centers ◽  
Metal Organic

From Ru nanoparticle-encapsulated metal–organic frameworks to highly catalytically active Cu/Ru nanoparticle-embedded porous carbon

2017 ◽  
Vol 5 (10) ◽  
pp. 4835-4841 ◽  
Author(s):  
Pradip Pachfule ◽  
Xinchun Yang ◽  
Qi-Long Zhu ◽  
Nobuko Tsumori ◽  
Takeyuki Uchida ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
High Temperature ◽  
Porous Carbon ◽  
Metal Organic Frameworks ◽  
Ammonia Borane ◽  
Carbon Composites ◽  
High Catalytic Activity ◽  
Catalytically Active ◽  
Metal Organic

High-temperature pyrolysis of Ru nanoparticle-encapsulated MOF (Ru@HKUST-1) afforded ultrafine Cu/Ru nanoparticle-embedded porous carbon composites (Cu/Ru@C), which show high catalytic activity for ammonia borane hydrolysis.

Role of a 3D Structure in Energy Transfer in Mixed-Ligand Metal–Organic Frameworks

2021 ◽  
Author(s):  
Shaunak M. Shaikh ◽  
Stefan Ilic ◽  
Bradley J. Gibbons ◽  
Xiaozhou Yang ◽  
Elena Jakubikova ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Metal Organic Frameworks ◽  
3D Structure ◽  
Mixed Ligand ◽  
Metal Organic

Surviving Under Pressure: The Role of Solvent, Crystal Size, and Morphology During Pelletization of Metal–Organic Frameworks

2021 ◽  
Author(s):  
Timothy C. Wang ◽  
Ashley M. Wright ◽  
William J. Hoover ◽  
Kevin J. Stoffel ◽  
Rachelle K. Richardson ◽  
...  
Keyword(s):  
Crystal Size ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Size And Morphology ◽  
Role Of Solvent

scholarly journals Deformation twinning and the role of amino acids and magnesium in calcite hardness from molecular simulation

2015 ◽  
Vol 17 (31) ◽  
pp. 20178-20184 ◽  
Author(s):  
A. S. Côté ◽  
R. Darkins ◽  
D. M. Duffy
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Simulation ◽  
Elastic Properties ◽  
Deformation Twinning ◽  
Pure Crystal ◽  
Classical Molecular Dynamics ◽  
Deformation Twins

We employ classical molecular dynamics to calculate elastic properties and to model the nucleation and propagation of deformation twins in calcite, both as a pure crystal and with magnesium and aspartate inclusions.

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