Binding of uranyl cations to a Zr-based metal-organic framework by density functional theory
Published 2023 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Binding of uranyl cations to a Zr-based metal-organic framework by density functional theory
Authors
Keywords
-
Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 230, Issue -, Pages 112528
Publisher
Elsevier BV
Online
2023-09-30
DOI
10.1016/j.commatsci.2023.112528
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Hydrolysis of Acetamide on Low-Index CeO2 Surfaces: Ceria as a Deamidation and General De-esterification Catalyst
- (2022) Suman Bhasker-Ranganath et al. ACS Catalysis
- Robust Th-MOF-Supported Semirigid Single-Metal-Site Catalyst for an Efficient Acidic Oxygen Evolution Reaction
- (2022) Zhi Gao et al. ACS Catalysis
- Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models
- (2021) Ismail Can Oğuz et al. THEORETICAL CHEMISTRY ACCOUNTS
- Leaching model of radionuclides in metal-organic framework particles
- (2021) Yulan Li et al. COMPUTATIONAL MATERIALS SCIENCE
- VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
- (2021) Vei Wang et al. COMPUTER PHYSICS COMMUNICATIONS
- Zirconium Metal–Organic Framework Materials for Efficient Ion Adsorption and Sieving
- (2020) Jue Hou et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations
- (2019) Kamal Choudhary et al. COMPUTATIONAL MATERIALS SCIENCE
- Reticular chemistry in the rational synthesis of functional zirconium cluster-based MOFs
- (2019) Zhijie Chen et al. COORDINATION CHEMISTRY REVIEWS
- “Boarding-Up”: Radiation Damage and Radionuclide Leaching Kinetics in Linker-Capped Metal–Organic Frameworks
- (2019) Anna A. Berseneva et al. INORGANIC CHEMISTRY
- Thermodynamics and Electronic Properties of Heterometallic Multinuclear Actinide-Containing Metal–Organic Frameworks with “Structural Memory”
- (2019) Otega A. Ejegbavwo et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Implicit self-consistent electrolyte model in plane-wave density-functional theory
- (2019) Kiran Mathew et al. JOURNAL OF CHEMICAL PHYSICS
- Mechanistic Study of Radium Adsorption onto Goethite
- (2019) Qiantao Shi et al. Journal of Physical Chemistry C
- Amidoxime-functionalized metal-organic frameworks UiO-66 for U(VI) adsorption from aqueous solution
- (2018) Jian-ming Liu et al. Journal of the Taiwan Institute of Chemical Engineers
- Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite
- (2018) Vancho Kocevski et al. JOURNAL OF CHEMICAL PHYSICS
- A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers
- (2017) Ewelina Grabias et al. JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
- Multifaceted Modularity: A Key for Stepwise Building of Hierarchical Complexity in Actinide Metal–Organic Frameworks
- (2017) Ekaterina A. Dolgopolova et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A combined DFT and molecular dynamics study of U(VI)/calcite interaction in aqueous solution
- (2017) Jian-Hui Lan et al. Science Bulletin
- Chemical, thermal and mechanical stabilities of metal–organic frameworks
- (2016) Ashlee J. Howarth et al. Nature Reviews Materials
- Metal–organic framework membranes: from synthesis to separation application
- (2014) Shilun Qiu et al. CHEMICAL SOCIETY REVIEWS
- Metal–organic frameworks for artificial photosynthesis and photocatalysis
- (2014) Teng Zhang et al. CHEMICAL SOCIETY REVIEWS
- Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
- (2014) Kiran Mathew et al. JOURNAL OF CHEMICAL PHYSICS
- Highly porous and stable metal–organic frameworks for uranium extraction
- (2013) Michaël Carboni et al. Chemical Science
- Environmental Speciation of Actinides
- (2012) Kate Maher et al. INORGANIC CHEMISTRY
- Sorption coefficients and molecular mechanisms of Pu, U, Np, Am and Tc to Fe (hydr)oxides: A review
- (2012) Dien Li et al. JOURNAL OF HAZARDOUS MATERIALS
- Removal of uranium (VI) from aqueous solutions by adsorption using a novel electrospun PVA/TEOS/APTES hybrid nanofiber membrane: comparison with casting PVA/TEOS/APTES hybrid membrane
- (2012) Ali Reza Keshtkar et al. JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
- Nanoscale Metal–Organic Frameworks for Biomedical Imaging and Drug Delivery
- (2011) Joseph Della Rocca et al. ACCOUNTS OF CHEMICAL RESEARCH
- Metal–Organic Frameworks in Biomedicine
- (2011) Patricia Horcajada et al. CHEMICAL REVIEWS
- Adsorption of Uranyl Species onto the Rutile (110) Surface: A Periodic DFT Study
- (2011) Qing-Jiang Pan et al. CHEMISTRY-A EUROPEAN JOURNAL
- Accurate and efficient algorithm for Bader charge integration
- (2011) Min Yu et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- A grid-based Bader analysis algorithm without lattice bias
- (2009) W Tang et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Theoretical Investigation of the Uranyl Ion Sorption on the Rutile TiO2(110) Face
- (2008) Hadrien Perron et al. INORGANIC CHEMISTRY
- A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability
- (2008) Jasmina Hafizovic Cavka et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now