Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al)
出版年份 2021 全文链接
标题
Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al)
作者
关键词
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出版物
Frontiers in Chemistry
Volume 9, Issue -, Pages -
出版商
Frontiers Media SA
发表日期
2021-09-03
DOI
10.3389/fchem.2021.718920
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Unraveling Structure and Dynamics in Porous Frameworks via Advanced In Situ Characterization Techniques
- (2020) Volodymyr Bon et al. ADVANCED FUNCTIONAL MATERIALS
- Impact of Defects and Crystal Size on Negative Gas Adsorption in DUT-49 Analyzed by In Situ 129Xe NMR Spectroscopy
- (2020) Simon Krause et al. CHEMISTRY OF MATERIALS
- Control of structural flexibility of layered-pillared metal-organic frameworks anchored at surfaces
- (2019) Suttipong Wannapaiboon et al. Nature Communications
- Solvent Induced Control over Breathing Behavior in Flexible Metal-Organic Frameworks for Natural Gas Delivery
- (2019) Tanay Kundu et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5
- (2019) Marco Eckhoff et al. Journal of Chemical Theory and Computation
- A Unified Efficient Thermostat Schemefor the Canonical Ensemblewith Holonomic or Isokinetic Constraints via Molecular Dynamics
- (2019) Zhijun Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Nanoscale metamaterials: Meta-MOFs and framework materials with anomalous behavior
- (2019) François-Xavier Coudert et al. COORDINATION CHEMISTRY REVIEWS
- Negative Thermal Expansion Design Strategies in a Diverse Series of Metal–Organic Frameworks
- (2019) Nicholas C. Burtch et al. ADVANCED FUNCTIONAL MATERIALS
- Dynamic interplay between defective UiO‐66 and protic solvents in activated processes
- (2019) Chiara Caratelli et al. CHEMISTRY-A EUROPEAN JOURNAL
- Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals
- (2019) Sven M. J. Rogge et al. Nature Communications
- Negative thermal expansion in molecular materials
- (2018) Zhanning Liu et al. CHEMICAL COMMUNICATIONS
- The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal–Organic Frameworks
- (2018) Sven M. J. Rogge et al. Journal of Chemical Theory and Computation
- Pore closure in zeolitic imidazolate frameworks under mechanical pressure
- (2018) Sebastian Henke et al. Chemical Science
- On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework
- (2018) Julianna Hajek et al. Chemical Science
- The effect of crystallite size on pressure amplification in switchable porous solids
- (2018) Simon Krause et al. Nature Communications
- Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
- (2018) L. Vanduyfhuys et al. Nature Communications
- Testing for physical validity in molecular simulations
- (2018) Pascal T. Merz et al. PLoS One
- Mechanical-pressure induced response of the MOF Al-MIL-53-TDC
- (2018) Mohammad Wahiduzzaman et al. POLYHEDRON
- Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks
- (2018) Ruben Demuynck et al. Journal of Chemical Theory and Computation
- Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
- (2018) J. Wieme et al. Nature Communications
- Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations
- (2017) Ruben Demuynck et al. Journal of Chemical Theory and Computation
- OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
- (2017) Peter Eastman et al. PLoS Computational Biology
- Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration
- (2017) Padmini Ramaswamy et al. Journal of Materials Chemistry A
- Controlling Thermal Expansion: A Metal–Organic Frameworks Route
- (2016) Salvador R. G. Balestra et al. CHEMISTRY OF MATERIALS
- Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
- (2016) Toon Verstraelen et al. Journal of Chemical Theory and Computation
- Interplay between defects, disorder and flexibility in metal-organic frameworks
- (2016) Thomas D. Bennett et al. Nature Chemistry
- Mechanical energy storage performance of an aluminum fumarate metal–organic framework
- (2016) Pascal G. Yot et al. Chemical Science
- Responsive Metal–Organic Frameworks and Framework Materials: Under Pressure, Taking the Heat, in the Spotlight, with Friends
- (2015) François-Xavier Coudert CHEMISTRY OF MATERIALS
- A Comparison of Barostats for the Mechanical Characterization of Metal–Organic Frameworks
- (2015) S.M.J. Rogge et al. Journal of Chemical Theory and Computation
- QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput
- (2015) Louis Vanduyfhuys et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Metal–organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
- (2014) Pascal G. Yot et al. CHEMICAL COMMUNICATIONS
- Flexible metal–organic frameworks
- (2014) A. Schneemann et al. CHEMICAL SOCIETY REVIEWS
- Shape-Memory Nanopores Induced in Coordination Frameworks by Crystal Downsizing
- (2013) Y. Sakata et al. SCIENCE
- SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations
- (2012) Scott Le Grand et al. COMPUTER PHYSICS COMMUNICATIONS
- Simple Quantitative Tests to Validate Sampling from Thermodynamic Ensembles
- (2012) Michael R. Shirts Journal of Chemical Theory and Computation
- Metal–Organic Frameworks in Biomedicine
- (2011) Patricia Horcajada et al. CHEMICAL REVIEWS
- Mechanism of Breathing Transitions in Metal–Organic Frameworks
- (2011) Carles Triguero et al. Journal of Physical Chemistry Letters
- Large breathing of the MOF MIL-47(VIV) under mechanical pressure: a joint experimental–modelling exploration
- (2011) Pascal G. Yot et al. Chemical Science
- Using Pressure to Provoke the Structural Transition of Metal-Organic Frameworks
- (2010) Isabelle Beurroies et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Structural Phase Transitions and Thermal Hysteresis in the Metal−Organic Framework Compound MIL-53 As Studied by Electron Spin Resonance Spectroscopy
- (2010) Matthias Mendt et al. Journal of Physical Chemistry C
- Selective gas adsorption and separation in metal–organic frameworks
- (2009) Jian-Rong Li et al. CHEMICAL SOCIETY REVIEWS
- Soft porous crystals
- (2009) Satoshi Horike et al. Nature Chemistry
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