ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework
Published 2012 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 32, Pages 11327
Publisher
Royal Society of Chemistry (RSC)
Online
2012-06-13
DOI
10.1039/c2cp41511a
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Mechanical properties of hybrid inorganic–organic framework materials: establishing fundamental structure–property relationships
- (2011) Jin Chong Tan et al. CHEMICAL SOCIETY REVIEWS
- Thermodynamic Methods and Models to Study Flexible Metal-Organic Frameworks
- (2011) François-Xavier Coudert et al. CHEMPHYSCHEM
- Recent advances of discrete coordination complexes and coordination polymers in drug delivery
- (2011) Zhenbo Ma et al. COORDINATION CHEMISTRY REVIEWS
- Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics
- (2011) Si-ping Han et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Exploring Network Topologies of Copper Paddle Wheel Based Metal–Organic Frameworks with a First-Principles Derived Force Field
- (2011) Saeed Amirjalayer et al. Journal of Physical Chemistry C
- Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms
- (2011) Taku Watanabe et al. Journal of Physical Chemistry C
- Effects of varying water adsorption on a Cu3(BTC)2 metal–organic framework (MOF) as studied by 1H and 13C solid-state NMR spectroscopy
- (2011) Farhana Gul-E-Noor et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hydrogen Sulfide Adsorption on MOFs and MOF/Graphite Oxide Composites
- (2010) Camille Petit et al. CHEMPHYSCHEM
- Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces
- (2010) Kaushik Joshi et al. JOURNAL OF MATERIALS CHEMISTRY
- A force field for dynamic Cu-BTC metal-organic framework
- (2010) Lei Zhao et al. JOURNAL OF MOLECULAR MODELING
- ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion
- (2010) Michael R. Weismiller et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Development of a Transferable Reactive Force Field for Cobalt
- (2010) Matthew R. LaBrosse et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems
- (2010) De-Li Chen et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
- (2010) Adri C. T. van Duin et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization
- (2010) Obaidur Rahaman et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular Simulations and Experimental Studies of CO2, CO, and N2 Adsorption in Metal−Organic Frameworks
- (2010) Jagadeswara R. Karra et al. Journal of Physical Chemistry C
- Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
- (2010) Jonathan E. Mueller et al. Journal of Physical Chemistry C
- Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition
- (2010) Jonathan E. Mueller et al. Journal of Physical Chemistry C
- Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
- (2010) Lukáš Grajciar et al. Journal of Physical Chemistry Letters
- Reactive Adsorption of Ammonia on Cu-Based MOF/Graphene Composites
- (2010) Camille Petit et al. LANGMUIR
- Ligand exchanges and selective catalytic hydrogenation in molecular single crystals
- (2010) Zheng Huang et al. NATURE
- Adsorption of propane, propylene and isobutane on a metal–organic framework: Molecular simulation and experiment
- (2009) Nabil Lamia et al. CHEMICAL ENGINEERING SCIENCE
- Ammonia Vapor Removal by Cu3(BTC)2 and Its Characterization by MAS NMR
- (2009) Gregory W. Peterson et al. Journal of Physical Chemistry C
- Pressure-Induced Amorphization and Porosity Modification in a Metal−Organic Framework
- (2009) Karena W. Chapman et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Development of a ReaxFF description for gold
- (2008) T. T. Järvi et al. EUROPEAN PHYSICAL JOURNAL B
- ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
- (2008) Kimberly Chenoweth et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Separation and Molecular-Level Segregation of Complex Alkane Mixtures in Metal−Organic Frameworks
- (2008) David Dubbeldam et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Stress-Induced Chemical Detection Using Flexible Metal−Organic Frameworks
- (2008) Mark D. Allendorf et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Separation of CO2from CH4Using Mixed-Ligand Metal−Organic Frameworks
- (2008) Youn-Sang Bae et al. LANGMUIR
- Effect of Open Metal Sites on Adsorption of Polar and Nonpolar Molecules in Metal−Organic Framework Cu-BTC
- (2008) Jagadeswara R. Karra et al. LANGMUIR
- Molecular Simulations for Adsorptive Separation of CO2/CH4Mixture in Metal-Exposed, Catenated, and Charged Metal−Organic Frameworks
- (2008) Ravichandar Babarao et al. LANGMUIR
- Characterization of metal-organic frameworks by water adsorption
- (2008) Pia Küsgens et al. MICROPOROUS AND MESOPOROUS MATERIALS
- Metal-organic frameworks with high capacity and selectivity for harmful gases
- (2008) D. Britt et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started