Snurr, R.

Authored

(383c) Capillary Condensation and Hysteresis in Nanoporous Materials: New Simulations and New Insights
2022 Annual Meeting (ISBN: 978-0-8169-1118-9)
(191d) Accelerated Prediction of Metal–Organic Framework Electronic Properties Via High-Throughput Quantum-Chemical Calculations and Machine Learning
2022 Annual Meeting (ISBN: 978-0-8169-1118-9)
(572c) Mofdb: An Accessible Online Database of Computational Adsorption Data for Nanoporous Materials
2022 Annual Meeting (ISBN: 978-0-8169-1118-9)
(191a) Energy Fingerprints for Machine Learning Prediction of Adsorption in Nanoporous Materials
2022 Annual Meeting (ISBN: 978-0-8169-1118-9)
(582d) Computational Design of Metal Oxide Nanoclusters for Selective Partial Oxidation of Hydrocarbons
2022 Annual Meeting (ISBN: 978-0-8169-1118-9)
(610h) Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture
2022 Annual Meeting (ISBN: 978-0-8169-1118-9)
(539a) Molecular Simulation of Adsorption Hysteresis of n-Alkanes in Nanoporous Materials
2021 Annual Meeting (ISBN: 978-0-8169-1116-5)
(192c) Two-Dimensional Energy Histograms As Features for Machine Learning to Predict Adsorption in Metal-Organic Frameworks
2021 Annual Meeting (ISBN: 978-0-8169-1116-5)
(178g) Combining Molecular Simulation and Machine Learning to Find Optimal Conditions for Hydrogen Storage and Hydrogen/Nitrogen/Ammonia Separation
2021 Annual Meeting (ISBN: 978-0-8169-1116-5)
(582j) Computational Screening to Identify Metal-Organic Frameworks for Water Harvesting
2021 Annual Meeting (ISBN: 978-0-8169-1116-5)
(51b) Machine Learning the Quantum-Chemical Properties of Metal-Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database
2021 Annual Meeting (ISBN: 978-0-8169-1116-5)
(199e) Computational Screening of Metal-Catecholate Functionalized Metal-Organic Frameworks for Room Temperature Hydrogen Storage
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(346au) Machine Learning Using the Guest/Host Energy Histogram to Predict the Adsorption of Chain Molecules
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(66g) Computational Design of Metal-Organic Frameworks for Energy-Efficient Adsorption-Based Refrigeration Systems
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(631f) Tuning the Reactivity of Metal?Triazolate Frameworks for the Catalytic Oxidation of Strong C?H Bonds
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(86a) Advanced Monte Carlo Techniques for Simulating Xylene Isomer Separations in One-Dimensional Metal-Organic Frameworks
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(529f) High-Throughput Screening of Alkane and Organophosphate Diffusion in Metal-Organic Frameworks
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(346k) Leveraging Quantum-Chemical Screening Methods to Guide the Discovery of Promising Metal?Organic Frameworks
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(668b) Topological Effects on Separation of Alkane Isomers in Metal-Organic Frameworks
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(147f) Identifying Promising Metal–Organic Frameworks for Methane Activation Via High-Throughput Periodic Density Functional Theory
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(113c) Using Data Analytics to Find Promising Metal–Organic Frameworks for Adsorption Applications
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(704i) Effects of Topology and Pore Size of Metal-Organic Frameworks on Their Adsorption and Transport Properties: Insights from Molecular Simulations
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(592d) Impact of H2O and CO2 on Methane Storage in Metal-Organic Frameworks
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(618a) Structure and Activity of Alumina-Supported VOx-TiO2 Catalysts
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(220a) Computationally-Efficient High-Throughput Screening of Nanoporous Materials for Hydrogen Storage
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(128g) Combined Molecular- and Process-Level Modeling to Evaluate Metal-Organic Frameworks for Post-Combustion CO2 Capture
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(189an) DFT Study on the Catalytic Activity of ALD-Grown Iron Oxide Nanoclusters for the Partial Oxidation of Methane to Methanol
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(172c) DFT Study on the Catalytic Activity of Oxo-Centered Trimetallic MOF Building Units for Ethane Oxidation to Ethanol
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(189l) Competitive Adsorption of Toxic Gases in a Humid Environment: Insights from Density Functional Theory
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(629g) Pressure Swing Adsorption Cycle Synthesis Utilizing Artificial Neural Networks As Surrogate Models
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(611j) Accelerating the Characterization and Design of Nanoporous Materials with Data-Driven Models
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(504c) Computational Screening of Metal-Organic Frameworks for Direct Methane to Methanol Conversion
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(189ak) Web Applications for Rapid Characterization of Nanoporous Materials
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(731g) Catalytic Activity of Porphyrin-Supported Iron Oxide Clusters for Methane Oxidation
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(551e) Molecular Modeling of Adsorption of CO2 and Water in Hydrophobic Metal-Organic Frameworks
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(276e) Pressure Swing Adsorption Cycle Synthesis Utilizing Artificial Neural Networks As Surrogate Models
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(764g) Framework-Topology-Dependent Catalytic Activity of Zirconium-Based, Porphyrinic Metal-Organic Frameworks
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(192ah) Density Functional Theory Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(682a) Insights and Rational Design of Metal-Organic Frameworks for Enantiomers Separations
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(595b) Identifying New Descriptors for Gas Storage in Nanoporous Materials
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(305b) High-Throughput Computational Screening As a Tool for Understanding the Molecular Thermodynamics of Adsorption
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(218i) Computationally-Efficient High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(134a) Computational Screening of Metal-Organic Frameworks for Hexane Isomer Separation
2014 AIChE Annual Meeting (ISBN: 978-0-8169-1086-1)
(452d) High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage
2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)
(621bu) A Modeling Approach for MOF-Encapsulated Metal Catalysts and Application to Butane Oxidation
2015 AIChE Annual Meeting Proceedings (ISBN: 978-0-8169-1094-6)
(777e) Unraveling the Role of Pore Topology and Chemical Functionality on the Carbon Capture Performance of Metal-Organic Frameworks
2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)
(452d) Combining Ab Initio and Classical Simulation Techniques in a High-Throughput Fashion to Assess Hydrogen Uptake in Metal-Organic Frameworks
2014 AIChE Annual Meeting (ISBN: 978-0-8169-1086-1)
(339a) Applicability of Consistency Criteria to Calculate BET Areas in Metal-Organic Frameworks (MOFs) with Simultaneous Micro- and Meso-Porosity
2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)
(483c) Large-Scale Topologically-Guided Design of Metal-Organic Frameworks and Application to Cryo-Adsorbed Hydrogen Storage
2015 AIChE Annual Meeting Proceedings (ISBN: 978-0-8169-1094-6)
(449cg) High-Throughput Screening of Metal-Organic Frameworks for CO2 Capture at High Humidity
2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)

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