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Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n‐Alkanes in ZIF‐8.
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- Chemie Ingenieur Technik (CIT), 2023, v. 95, n. 11, p. 1811, doi. 10.1002/cite.202300033
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- Article
Regulating adsorption performance of zeolites by pre-activation in electric fields.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41227-4
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- Article
Evidence of a Uranium‐Paddlewheel Node in a Catecholate‐Based Metal–Organic Framework.
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- Angewandte Chemie, 2023, v. 135, n. 29, p. 1, doi. 10.1002/ange.202305526
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- Article
Evidence of a Uranium‐Paddlewheel Node in a Catecholate‐Based Metal–Organic Framework.
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- Angewandte Chemie International Edition, 2023, v. 62, n. 29, p. 1, doi. 10.1002/anie.202305526
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- Article
Computational investigation of hysteresis and phase equilibria of n-alkanes in a metal-organic framework with both micropores and mesopores.
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- Communications Chemistry, 2023, v. 6, n. 1, p. 1, doi. 10.1038/s42004-023-00889-3
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- Article
High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration.
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- NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00796-6
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- Article
Molecular fingerprint and machine learning to accelerate design of high‐performance homochiral metal–organic frameworks.
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- AIChE Journal, 2021, v. 67, n. 10, p. 1, doi. 10.1002/aic.17352
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- Article
Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids.
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- Adsorption, 2021, v. 27, n. 5, p. 683, doi. 10.1007/s10450-021-00314-y
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- Article
High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation.
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- Angewandte Chemie, 2020, v. 132, n. 44, p. 19662, doi. 10.1002/ange.202004458
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- Article
High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 44, p. 19494, doi. 10.1002/anie.202004458
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- Article
Impact of H<sub>2</sub>O and CO<sub>2</sub> on methane storage in metal–organic frameworks.
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- Adsorption, 2019, v. 25, n. 8, p. 1633, doi. 10.1007/s10450-019-00165-8
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- Article
Cover Feature: Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling (Chem. Eur. J. 39/2019).
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- Chemistry - A European Journal, 2019, v. 25, n. 39, p. 9118, doi. 10.1002/chem.201901736
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- Article
Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling.
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- Chemistry - A European Journal, 2019, v. 25, n. 39, p. 9217, doi. 10.1002/chem.201900655
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- Article
Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory.
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- Journal of Computational Chemistry, 2019, v. 40, n. 12, p. 1305, doi. 10.1002/jcc.25787
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- Article
Diffusive Spreading in Nature, Technology and Society By ArminBunde, JürgenCaro, JörgKärger, and GeroVogl, Editors. Springer: Cham, Switzerland, 2018, 418 pages, $139.
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- 2019
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- Publication type:
- Book Review
Computer-aided discovery of a metal–organic framework with superior oxygen uptake.
- Published in:
- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-03892-8
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- Article
Tunable Crystallinity and Charge Transfer in Two‐Dimensional G‐Quadruplex Organic Frameworks.
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- Angewandte Chemie, 2018, v. 130, n. 15, p. 4049, doi. 10.1002/ange.201800230
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- Article
Tunable Crystallinity and Charge Transfer in Two‐Dimensional G‐Quadruplex Organic Frameworks.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 15, p. 3985, doi. 10.1002/anie.201800230
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- Publication type:
- Article
Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks.
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- Molecules, 2018, v. 23, n. 3, p. 668, doi. 10.3390/molecules23030668
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- Article
Destruction of chemical warfare agents using metal-organic frameworks.
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- Nature Materials, 2015, v. 14, n. 5, p. 512, doi. 10.1038/nmat4238
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- Article
Water-Stable Zirconium-Based Metal-Organic Framework Material with High-Surface Area and Gas-Storage Capacities.
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- Chemistry - A European Journal, 2014, v. 20, n. 39, p. 12389, doi. 10.1002/chem.201402895
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- Article
Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework.
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- AIChE Journal, 2014, v. 60, n. 6, p. 2324, doi. 10.1002/aic.14415
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- Article
Screening CO<sub>2</sub>/N<sub>2</sub> selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory.
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- Canadian Journal of Chemical Engineering, 2012, v. 90, n. 4, p. 825, doi. 10.1002/cjce.20700
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- Article
High Propene/Propane Selectivity in Isostructural Metal-Organic Frameworks with High Densities of Open Metal Sites.
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- Angewandte Chemie, 2012, v. 124, n. 8, p. 1893, doi. 10.1002/ange.201107534
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- Publication type:
- Article
High Propene/Propane Selectivity in Isostructural Metal-Organic Frameworks with High Densities of Open Metal Sites.
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- Angewandte Chemie International Edition, 2012, v. 51, n. 8, p. 1857, doi. 10.1002/anie.201107534
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- Article
Large-scale screening of hypothetical metal-organic frameworks.
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- Nature Chemistry, 2012, v. 4, n. 2, p. 83, doi. 10.1038/nchem.1192
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- Article
Poröse Materialien zur CO<sub>2</sub>-Abtrennung und -Abscheidung - Entwicklung und Bewertung.
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- Angewandte Chemie, 2011, v. 123, n. 49, p. 11790, doi. 10.1002/ange.201101891
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- Article
Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture.
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- Angewandte Chemie International Edition, 2011, v. 50, n. 49, p. 11586, doi. 10.1002/anie.201101891
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- Article
Computational screening of metal-organic frameworks for xenon/krypton separation.
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- AIChE Journal, 2011, v. 57, n. 7, p. 1759, doi. 10.1002/aic.12397
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- Article
De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities.
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- Nature Chemistry, 2010, v. 2, n. 11, p. 944, doi. 10.1038/nchem.834
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- Article
Investigation of particle damping mechanism via particle dynamics simulations.
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- Granular Matter, 2009, v. 11, n. 6, p. 417, doi. 10.1007/s10035-009-0150-6
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- Article
NUMERICAL PROBLEMS AND AGENT-BASED MODELS.
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- CEE: Chemical Engineering Education, 2009, v. 43, n. 2, p. 153
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- Article
Preface.
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- Adsorption Science & Technology, 2007, v. 25, n. 9, p. 621, doi. 10.1260/026361707785082341
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- Article
Exceptional Negative Thermal Expansion in Isoreticular Metal-Organic Frameworks.
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- Angewandte Chemie International Edition, 2007, v. 46, n. 24, p. 4496, doi. 10.1002/anie.200700218
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- Article
Multiscale Modeling of Transport and Residence Times in Nanostructured Membranes.
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- AIChE Journal, 2006, v. 52, n. 11, p. 3679, doi. 10.1002/aic.10998
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- Article
Molecular Modeling Techniques in Material Sciences. By Jörg-Rüdiger Hill, Lalitha Subramanian and Amitesh Maiti.
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- Angewandte Chemie International Edition, 2006, v. 45, n. 33, p. 5414, doi. 10.1002/anie.200585358
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- Article
Prospects for Nanoporous Metal-Organic Materials in Advanced Separations Processes.
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- AIChE Journal, 2004, v. 50, n. 6, p. 1090, doi. 10.1002/aic.10101
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- Article
Molecular Modeling of Binary Liquid-Phase Adsorption of Aromatics in Silicalite.
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- AIChE Journal, 2004, v. 50, n. 2, p. 463, doi. 10.1002/aic.10040
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- Article
Predicting membrane flux of CH<sub>4</sub> and CF<sub>4</sub> mixtures in Faujasite from molecular simulations.
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- AIChE Journal, 2001, v. 47, n. 9, p. 2032, doi. 10.1002/aic.690470914
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- Article
Hierarchical approach for simulation of binary adsorption in silicalite.
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- AIChE Journal, 1999, v. 45, n. 10, p. 2223, doi. 10.1002/aic.690451020
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- Article