188 related articles for article (PubMed ID: 25574157)
1. Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF.
Bristow JK; Tiana D; Walsh A
J Chem Theory Comput; 2014 Oct; 10(10):4644-4652. PubMed ID: 25574157
[TBL] [Abstract][Full Text] [Related]
2. Force-Field Prediction of Materials Properties in Metal-Organic Frameworks.
Boyd PG; Moosavi SM; Witman M; Smit B
J Phys Chem Lett; 2017 Jan; 8(2):357-363. PubMed ID: 28008758
[TBL] [Abstract][Full Text] [Related]
3. A neural network potential for the IRMOF series and its application for thermal and mechanical behaviors.
Tayfuroglu O; Kocak A; Zorlu Y
Phys Chem Chem Phys; 2022 May; 24(19):11882-11897. PubMed ID: 35510633
[TBL] [Abstract][Full Text] [Related]
4. A general forcefield for accurate phonon properties of metal-organic frameworks.
Bristow JK; Skelton JM; Svane KL; Walsh A; Gale JD
Phys Chem Chem Phys; 2016 Oct; 18(42):29316-29329. PubMed ID: 27731872
[TBL] [Abstract][Full Text] [Related]
5. Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks.
Vanduyfhuys L; Vandenbrande S; Wieme J; Waroquier M; Verstraelen T; Van Speybroeck V
J Comput Chem; 2018 Jun; 39(16):999-1011. PubMed ID: 29396847
[TBL] [Abstract][Full Text] [Related]
6. Quantitative Simulations of Siloxane Adsorption in Metal-Organic Frameworks.
Chng JY; Sholl DS
ACS Appl Mater Interfaces; 2023 Aug; 15(31):37828-37836. PubMed ID: 37494552
[TBL] [Abstract][Full Text] [Related]
7. Mechanical Properties of Microcrystalline Metal-Organic Frameworks (MOFs) Measured by Bimodal Amplitude Modulated-Frequency Modulated Atomic Force Microscopy.
Sun Y; Hu Z; Zhao D; Zeng K
ACS Appl Mater Interfaces; 2017 Sep; 9(37):32202-32210. PubMed ID: 28849914
[TBL] [Abstract][Full Text] [Related]
8. Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds.
Jawahery S; Rampal N; Moosavi SM; Witman M; Smit B
J Chem Theory Comput; 2019 Jun; 15(6):3666-3677. PubMed ID: 31082258
[TBL] [Abstract][Full Text] [Related]
9. Systematic first principles parameterization of force fields for metal-organic frameworks using a genetic algorithm approach.
Tafipolsky M; Schmid R
J Phys Chem B; 2009 Feb; 113(5):1341-52. PubMed ID: 19133795
[TBL] [Abstract][Full Text] [Related]
10. Ab initio parametrized MM3 force field for the metal-organic framework MOF-5.
Tafipolsky M; Amirjalayer S; Schmid R
J Comput Chem; 2007 May; 28(7):1169-76. PubMed ID: 17301955
[TBL] [Abstract][Full Text] [Related]
11. Computer-aided discovery of connected metal-organic frameworks.
Kwon O; Kim JY; Park S; Lee JH; Ha J; Park H; Moon HR; Kim J
Nat Commun; 2019 Aug; 10(1):3620. PubMed ID: 31399593
[TBL] [Abstract][Full Text] [Related]
12. Parametrization of Nonbonded Force Field Terms for Metal-Organic Frameworks Using Machine Learning Approach.
Korolev VV; Nevolin YM; Manz TA; Protsenko PV
J Chem Inf Model; 2021 Dec; 61(12):5774-5784. PubMed ID: 34787430
[TBL] [Abstract][Full Text] [Related]
13. Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF.
Weng T; Schmidt JR
J Phys Chem A; 2019 Apr; 123(13):3000-3012. PubMed ID: 30835124
[TBL] [Abstract][Full Text] [Related]
14. One-pot synthesis of binary metal organic frameworks (HKUST-1 and UiO-66) for enhanced adsorptive removal of water contaminants.
Azhar MR; Abid HR; Sun H; Periasamy V; Tadé MO; Wang S
J Colloid Interface Sci; 2017 Mar; 490():685-694. PubMed ID: 27940035
[TBL] [Abstract][Full Text] [Related]
15. A DFT study of RuO
Chibani S; Badawi M; Loiseau T; Volkringer C; Cantrel L; Paul JF
Phys Chem Chem Phys; 2018 Jun; 20(24):16770-16776. PubMed ID: 29888355
[TBL] [Abstract][Full Text] [Related]
16. Predicting Spin-Dependent Phonon Band Structures of HKUST-1 Using Density Functional Theory and Machine-Learned Interatomic Potentials.
Strasser N; Wieser S; Zojer E
Int J Mol Sci; 2024 Mar; 25(5):. PubMed ID: 38474269
[TBL] [Abstract][Full Text] [Related]
17. Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal-Organic Frameworks.
Kancharlapalli S; Gopalan A; Haranczyk M; Snurr RQ
J Chem Theory Comput; 2021 May; 17(5):3052-3064. PubMed ID: 33739834
[TBL] [Abstract][Full Text] [Related]
18. Coarse graining of force fields for metal-organic frameworks.
Dürholt JP; Galvelis R; Schmid R
Dalton Trans; 2016 Mar; 45(10):4370-9. PubMed ID: 26732756
[TBL] [Abstract][Full Text] [Related]
19. A force field for dynamic Cu-BTC metal-organic framework.
Zhao L; Yang Q; Ma Q; Zhong C; Mi J; Liu D
J Mol Model; 2011 Feb; 17(2):227-34. PubMed ID: 20424876
[TBL] [Abstract][Full Text] [Related]
20. Functional metal-organic frameworks via ligand doping: influences of ligand charge and steric demand.
Wang C; Liu D; Xie Z; Lin W
Inorg Chem; 2014 Feb; 53(3):1331-8. PubMed ID: 24422471
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
