Randall Q. Snurr

Q: What Schools Are Affiliated With Randall Q. Snurr

Randall Q. Snurr is affiliated with the following schools: Yantai University, Leipzig University, Vrije Universiteit Brussel, University of Amsterdam, University of California, Berkeley, California Institute of Technology, Northwestern University, University of Edinburgh, Stanford University, University of Chicago

Randall Q. Snurr's AcademicInfluence.com Rankings

Randall Q. Snurr

Chemistry

#2323

World Rank

#3214

Historical Rank

#713

USA Rank

Chemical Engineering

#204

World Rank

#218

Historical Rank

#67

USA Rank

chemistry Degrees

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Chemistry

Randall Q. Snurr's Degrees

PhD Chemical Engineering University of California, Berkeley
Masters Chemical Engineering University of California, Berkeley
Bachelors Chemical Engineering University of California, Berkeley

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Randall Q. Snurr's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Ultrahigh Porosity in Metal-Organic Frameworks (2010) (2969)
De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities. (2010) (1380)
Metal-organic framework materials with ultrahigh surface areas: is the sky the limit? (2012) (1295)
A facile synthesis of UiO-66, UiO-67 and their derivatives. (2013) (1108)
Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks. (2012) (1008)
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials (2016) (992)
Large-scale screening of hypothetical metal-organic frameworks. (2012) (955)
Development and evaluation of porous materials for carbon dioxide separation and capture. (2011) (911)
Applicability of the BET method for determining surface areas of microporous metal-organic frameworks. (2007) (789)
Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. (2009) (766)
Vapor-phase metalation by atomic layer deposition in a metal-organic framework. (2013) (669)
Destruction of chemical warfare agents using metal-organic frameworks. (2015) (652)
Design of new materials for methane storage. (2004) (587)
Using molecular simulation to characterise metal-organic frameworks for adsorption applications. (2009) (561)
Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks. (2008) (515)
Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks. (2006) (493)
Enhanced CO2 Adsorption in Metal-Organic Frameworks via Occupation of Open-Metal Sites by Coordinated Water Molecules (2009) (489)
Metal-organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents. (2017) (464)
Calculating Geometric Surface Areas as a Characterization Tool for Metal−Organic Frameworks (2007) (454)
Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks. (2008) (446)
Light-harvesting and ultrafast energy migration in porphyrin-based metal-organic frameworks. (2013) (437)
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals (2014) (433)
Perfluoroalkane functionalization of NU-1000 via solvent-assisted ligand incorporation: synthesis and CO2 adsorption studies. (2013) (372)
High propene/propane selectivity in isostructural metal-organic frameworks with high densities of open metal sites. (2012) (360)
Enhancement of CO2/N2 selectivity in a metal-organic framework by cavity modification (2009) (355)
Object-oriented Programming Paradigms for Molecular Modeling (2003) (340)
Carborane-based metal-organic frameworks as highly selective sorbents for CO(2) over methane. (2008) (315)
Structure–property relationships of porous materials for carbon dioxide separation and capture (2012) (311)
Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions (1993) (309)
Exceptional negative thermal expansion in isoreticular metal-organic frameworks. (2007) (270)
Highly selective carbon dioxide uptake by [Cu(bpy-n)2(SiF6)] (bpy-1 = 4,4'-bipyridine; bpy-2 = 1,2-bis(4-pyridyl)ethene). (2012) (267)
Ultrahigh surface area zirconium MOFs and insights into the applicability of the BET theory. (2015) (259)
High-throughput computational screening of metal-organic frameworks. (2014) (248)
Synthesis, Properties, and Gas Separation Studies of a Robust Diimide-Based Microporous Organic Polymer (2009) (248)
The materials genome in action: identifying the performance limits for methane storage (2015) (239)
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 (2019) (232)
Evaluation of the BET method for determining surface areas of MOFs and zeolites that contain ultra-micropores. (2010) (227)
Toward Design Rules for Enzyme Immobilization in Hierarchical Mesoporous Metal-Organic Frameworks (2016) (221)
Kinetic separation of propene and propane in metal-organic frameworks: controlling diffusion rates in plate-shaped crystals via tuning of pore apertures and crystallite aspect ratios. (2011) (221)
CD-MOF: A Versatile Separation Medium. (2016) (219)
An Extended Charge Equilibration Method. (2012) (218)
Nanoporous carbohydrate metal-organic frameworks. (2012) (213)
Gram-scale, high-yield synthesis of a robust metal–organic framework for storing methane and other gases (2013) (211)
Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks (2012) (209)
Incorporation of an A1/A2-difunctionalized pillar[5]arene into a metal-organic framework. (2012) (206)
Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation. (2009) (203)
Prospects for nanoporous metal-organic materials in advanced separations processes (2004) (203)
In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm (2016) (188)
Monomolecular cracking of n-hexane on Y, MOR, and ZSM-5 zeolites (1999) (187)
Designing higher surface area metal-organic frameworks: are triple bonds better than phenyls? (2012) (178)
Screening of bio-compatible metal-organic frameworks as potential drug carriers using Monte Carlo simulations. (2014) (176)
Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids. (2006) (168)
Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane (2014) (166)
Application of Consistency Criteria To Calculate BET Areas of Micro- And Mesoporous Metal-Organic Frameworks. (2016) (165)
Design Requirements for Metal-Organic Frameworks as Hydrogen Storage Materials (2007) (163)
Nanosizing a Metal-Organic Framework Enzyme Carrier for Accelerating Nerve Agent Hydrolysis. (2016) (160)
Water adsorption in UiO-66: the importance of defects. (2014) (157)
Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage (2016) (157)
A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals (2013) (154)
Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs. (2016) (150)
Recent developments in the molecular modeling of diffusion in nanoporous materials (2007) (145)
Chemical reduction of a diimide based porous polymer for selective uptake of carbon dioxide versus methane. (2010) (143)
Assessment of Isoreticular Metal−Organic Frameworks for Adsorption Separations: A Molecular Simulation Study of Methane/n-Butane Mixtures (2004) (141)
Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks (2013) (137)
Computational screening of metal-organic frameworks for xenon/krypton separation (2011) (132)
The roles of acid strength and pore diffusion in the enhanced cracking activity of steamed Y zeolites (1999) (125)
Simultaneously high gravimetric and volumetric methane uptake characteristics of the metal-organic framework NU-111. (2013) (124)
Separation of gas mixtures using Co(II) carborane-based porous coordination polymers. (2010) (124)
Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration (2011) (124)
Water-stable zirconium-based metal-organic framework material with high-surface area and gas-storage capacities. (2014) (124)
Ultraporous, Water Stable, and Breathing Zirconium-Based Metal-Organic Frameworks with ftw Topology. (2015) (123)
Control over Catenation in Pillared Paddlewheel Metal–Organic Framework Materials via Solvent-Assisted Linker Exchange (2013) (122)
Enhancement of CO2/CH4 selectivity in metal-organic frameworks containing lithium cations (2011) (122)
Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks (2010) (119)
Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1 (2007) (116)
Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications (2017) (115)
Inverse design of nanoporous crystalline reticular materials with deep generative models (2020) (110)
Computer-aided discovery of a metal–organic framework with superior oxygen uptake (2018) (109)
Metal Alkoxide Functionalization in Metal—Organic Frameworks for Enhanced Ambient-Temperature Hydrogen Storage (2011) (109)
Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials (2014) (108)
High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage at Cryogenic Temperature (2016) (106)
Molecular simulations and NMR measurements of binary diffusion in zeolites (1997) (104)
Carborane-based metal-organic framework with high methane and hydrogen storage capacities (2013) (103)
Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery (2020) (101)
High-Throughput Screening of Metal-Organic Frameworks for CO2 Capture in the Presence of Water. (2016) (101)
Molecular modelling of adsorption in novel nanoporous metal–organic materials (2004) (101)
A Redox-Active Bistable Molecular Switch Mounted inside a Metal-Organic Framework. (2016) (100)
Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks. (2008) (97)
Applications of molecular modeling in heterogeneous catalysis research (2000) (94)
Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks (2019) (94)
Molecular mechanisms of liquid slip (2008) (88)
High xenon/krypton selectivity in a metal-organic framework with small pores and strong adsorption sites (2013) (88)
Noble gas adsorption in copper trimesate, HKUST-1: An experimental and computational study (2013) (83)
Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory (2017) (82)
Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal-Organic Frameworks. (2017) (82)
Characterization of Acidic OH Groups in Zeolites of Different Types: An Interpretation of NH3-TPD Results in the Light of Confinement Effects (2002) (81)
Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite (2006) (81)
High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature (2014) (79)
Nonequilibrium molecular dynamics simulations of diffusion of binary mixtures containing short n-alkanes in faujasite (2004) (78)
One-dimensional zeolites as hydrocarbon traps (2002) (77)
Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks (2015) (76)
Zirconium-Based Metal-Organic Frameworks for the Removal of Protein-Bound Uremic Toxin from Human Serum Albumin. (2019) (75)
A hierarchical atomistic/lattice simulation approach for the prediction of adsorption thermodynamics of benzene in silicalite (1994) (74)
Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis (2019) (73)
Effects of molecular siting and adsorbent heterogeneity on the ideality of adsorption equilibria. (2004) (73)
Diffusion of binary mixtures of CF4 and n-alkanes in faujasite (2000) (73)
A new perspective on the order-n algorithm for computing correlation functions (2009) (73)
Self-diffusion studies in CuBTC by PFG NMR and MD simulations (2010) (73)
Strategies for Characterization of Large-Pore Metal-Organic Frameworks by Combined Experimental and Computational Methods (2009) (69)
Is catenation beneficial for hydrogen storage in metal-organic frameworks? (2008) (69)
A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal–organic frameworks (2015) (69)
G-quadruplex organic frameworks. (2017) (69)
Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation (2019) (69)
High volumetric uptake of ammonia using Cu-MOF-74/Cu-CPO-27. (2016) (69)
Electrochemically addressable trisradical rotaxanes organized within a metal–organic framework (2015) (68)
Method for Analyzing Structural Changes of Flexible Metal-Organic Frameworks Induced by Adsorbates (2009) (67)
Investigation of the dynamics of benzene in silicalite using transition-state theory ion-state (1994) (67)
Isoreticular series of (3,24)-connected metal-organic frameworks: Facile synthesis and high methane uptake properties (2014) (66)
Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals (2016) (65)
Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory (2019) (65)
Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores. (2007) (65)
Enhanced Hydrogen Uptake and the Electronic Structure of Lithium-Doped Metal-Organic Frameworks (2008) (64)
Molecular dynamics and diffusion in microporous materials (1996) (63)
Carbohydrate-mediated purification of petrochemicals. (2015) (63)
Optimization of Two-Stage Pressure/Vacuum Swing Adsorption with Variable Dehydration Level for Postcombustion Carbon Capture (2016) (62)
High-Throughput Computational Screening of Multivariate Metal-Organic Frameworks (MTV-MOFs) for CO2 Capture. (2017) (62)
Water stabilization of Zr6-based metal–organic frameworks via solvent-assisted ligand incorporation† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc01784j (2015) (61)
Mesoporous Thin Films of “Molecular Squares” as Sensors for Volatile Organic Compounds (2000) (60)
Investigation of particle damping mechanism via particle dynamics simulations (2009) (59)
Self-Diffusion of Chain Molecules in the Metal-Organic Framework IRMOF-1: Simulation and Experiment. (2012) (59)
Adsorption of liquid-phase alkane mixtures in silicalite: simulations and experiment. (2004) (59)
Liquid slip in nanoscale channels as a rate process. (2007) (59)
Ultrastable Mesoporous Hydrogen-Bonded Organic Framework-Based Fiber Composites toward Mustard Gas Detoxification (2020) (57)
Molecular modeling of binary liquid-phase adsorption of aromatics in silicalite (2004) (56)
Grand canonical Monte Carlo simulations of nonrigid molecules: Siting and segregation in silicalite zeolite (2000) (56)
Modeling water and ammonia adsorption in hydrophobic metal-organic frameworks: Single components and mixtures (2014) (55)
Stepwise adsorption in a mesoporous metal-organic framework: experimental and computational analysis. (2012) (53)
Development of a General Evaluation Metric for Rapid Screening of Adsorbent Materials for Postcombustion CO2 Capture (2019) (53)
Investigation of the dynamics of benzene in silicalite using Transition-State Theory (1994) (52)
Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology. (2012) (49)
How Reproducible are Surface Areas Calculated from the BET Equation? (2021) (48)
Chiral Co(II) Metal–Organic Framework in the Heterogeneous Catalytic Oxidation of Alkenes under Aerobic and Anaerobic Conditions (2014) (48)
Particle dynamics simulations of a piston-based particle damper (2009) (48)
Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation (2017) (48)
Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage (2019) (47)
Multiscale modeling of transport and residence times in nanostructured membranes (2006) (47)
Prediction of structure and properties of boron-based covalent organic frameworks by a first-principles derived force field (2012) (46)
Predicting membrane flux of CH4 and CF4 mixtures in Faujasite from molecular simulations (2001) (45)
Tuning the Redox Activity of Metal-Organic Frameworks for Enhanced, Selective O2 Binding: Design Rules and Ambient Temperature O2 Chemisorption in a Cobalt-Triazolate Framework. (2019) (44)
Screening CO2/N2 selectivity in metal‐organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory (2012) (44)
Adsorption isotherm sensitivity to small changes in zeolite structure (1999) (43)
Molecular dynamics characterization of thin film viscosity for EHL simulation (2006) (43)
Computational Study of Water Adsorption in the Hydrophobic Metal–Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations (2017) (43)
Molecular simulations of methane adsorption in silicalite (1991) (43)
The effect of pyridine modification of Ni-DOBDC on CO2 capture under humid conditions. (2014) (43)
Molecular Squares as Molecular Sieves: Size-Selective Transport Through Porous-Membrane-Supported Thin-Film Materials** (2001) (42)
A kinetic study of vapor-phase cyclohexene epoxidation by H2O2 over mesoporous TS-1 (2015) (42)
Computational screening of functional groups for ammonia capture in metal-organic frameworks. (2013) (42)
Siting and Segregation Effects of Simple Molecules in Zeolites MFI, MOR, and BOG (1998) (42)
Boundary effects of molecular diffusion in nanoporous materials: a pulsed field gradient nuclear magnetic resonance study. (2004) (41)
Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids (2021) (41)
Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture (2012) (40)
110th Anniversary: Surrogate Models Based on Artificial Neural Networks To Simulate and Optimize Pressure Swing Adsorption Cycles for CO2 Capture (2019) (39)
Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks (2011) (38)
Packing Effects in the Liquid Phase Adsorption of C5-C22 n-Alkanes on ZSM-5 (2003) (38)
Insights into Catalytic Hydrolysis of Organophosphate Warfare Agents by Metal–Organic Framework NU-1000 (2018) (38)
Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe2M MOF Nodes (2020) (37)
Pore Size Dependence of Adsorption and Separation of Thiophene/Benzene Mixtures in Zeolites (2015) (37)
Solution-phase structural characterization of supramolecular assemblies by molecular diffraction. (2007) (36)
Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study. (2017) (36)
Hierarchical modeling of ammonia adsorption in functionalized metal-organic frameworks. (2012) (35)
Evidence of different reaction mechanisms during the cracking of n-hexane on H-USY zeolite (2000) (35)
Textural properties of a large collection of computationally constructed MOFs and zeolites (2014) (35)
Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00278e Click here for additional data file. (2017) (35)
High propylene/propane adsorption selectivity in a copper(catecholate)- decorated porous organic polymer (2014) (35)
Hybrid Quantum Mechanics/Molecular Mechanics Investigation of (salen)Mn for use in Metal−Organic Frameworks (2010) (34)
Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal-Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid. (2019) (34)
Polyporous metal-coordination frameworks. (2012) (34)
A MOF platform for incorporation of complementary organic motifs for CO2 binding. (2015) (34)
Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers. (2012) (33)
In Situ13C Fourier Transform Pulsed Field Gradient NMR Study of Intracrystalline Diffusion during Isopropanol Conversion in X-Type Zeolites (1997) (33)
Molecular Cage Nestling in the Liquid-Phase Adsorption of n-Alkanes in 5A Zeolite (2007) (33)
Computational Screening of Metal–Organic Framework-Supported Single-Atom Transition-Metal Catalysts for the Gas-Phase Hydrolysis of Nerve Agents (2020) (32)
Experiences with the publicly available multipurpose simulation code, Music (2013) (32)
Diffusion mechanisms of normal alkanes in faujasite zeolites (1999) (31)
A computational study of enantioselective adsorption in a homochiral metal–organic framework (2009) (31)
In situ PFG NMR study of intracrystalline diffusion during ethene conversion in ZSM-5 (1996) (31)
Computational screening of homochiral metal–organic frameworks for enantioselective adsorption (2012) (30)
Separation of CO 2 from CH 4 Using Mixed-Ligand Metal-Organic Frameworks (2008) (30)
Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol. (2020) (30)
Fine-Tuning a Robust Metal-Organic Framework toward Enhanced Clean Energy Gas Storage. (2021) (30)
Solvent effects in the epoxidation reaction of 1-hexene with titanium silicalite-1 catalyst (2008) (30)
Two general methods for grand canonical ensemble simulation of molecules with internal flexibility (2003) (29)
Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage (2015) (29)
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal-Organic Frameworks. (2021) (28)
Creating Optimal Pockets in a Clathrochelate-Based Metal-Organic Framework for Gas Adsorption and Separation: Experimental and Computational Studies. (2022) (27)
Construction and characterization of a particle-based thrust damping system (2009) (26)
Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials (2017) (26)
Computational Screening of Metal Catecholates for Ammonia Capture in Metal–Organic Frameworks (2015) (26)
Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks. (2010) (26)
Towards understanding the enhanced cracking activity of steamed Y zeolites (1999) (26)
Heterogeneous Diffusion of Alkanes in the Hierarchical Metal-Organic Framework NU-1000. (2015) (25)
Isothermal Titration Calorimetry to Explore the Parameter Space of Organophosphorus Agrochemical Adsorption in MOFs. (2020) (25)
Single-Crystal Polycationic Polymers Obtained by Single-Crystal-to-Single-Crystal Photopolymerization. (2020) (24)
Investigation of the Hydrophobic Nature of Metal Oxide Surfaces Created by Atomic Layer Deposition. (2019) (23)
Metallacarborane-Based Metal-Organic Framework with a Complex Topology (2014) (23)
A CONSISTENT CORRELATION APPROACH TO SINGLE FILE DIFFUSION WITH REACTION (1999) (23)
NMR study of intrinsic diffusion and reaction in CsNaX type zeolites (1995) (23)
A DFT study of adsorption of intermediates in the NOx reduction pathway over BaNaY zeolites (2008) (22)
DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks (2012) (22)
Proton Conduction in Tröger's Base-Linked Poly(crown ether)s. (2018) (22)
Elucidating the Nanoparticle–Metal Organic Framework Interface of Pt@ZIF-8 Catalysts (2017) (22)
Tunable Crystallinity and Charge Transfer in Two-Dimensional G-Quadruplex Organic Frameworks. (2018) (21)
Simulated adsorption properties and synthesis prospects of homochiral porous solids based on their heterochiral analogs. (2005) (21)
Molecular simulations of very high pressure hydrogen storage using metal–organic frameworks (2010) (21)
Process-level modelling and optimization to evaluate metal–organic frameworks for post-combustion capture of CO2 (2020) (21)
Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling. (2019) (21)
Collective effects of multiple chiral selectors on enantioselective adsorption. (2009) (21)
Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning (2021) (21)
Selective Photodimerization in a Cyclodextrin Metal-Organic Framework. (2021) (20)
Elucidating the mechanism of the UiO-66-catalyzed sulfide oxidation: activity and selectivity enhancements through changes in the node coordination environment and solvent (2019) (20)
Insights into Catalytic Hydrolysis of Organophosphonates at M-OH Sites of Azolate-Based Metal Organic Frameworks. (2021) (20)
Design strategies for metal alkoxide functionalized metal–organic frameworks for ambient temperature hydrogen storage (2013) (20)
Ammonia Capture within Zirconium Metal-Organic Frameworks: Reversible and Irreversible Uptake. (2021) (20)
Alkaline-earth metal-oxide overlayers on TiO2: application toward CO2 photoreduction (2016) (20)
A zwitterionic metal–organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies (2013) (20)
Parallel Tempering Simulations of Liquid-Phase Adsorption of n-Alkane Mixtures in Zeolite LTA-5A (2011) (19)
Is 1-hexene epoxidation in TS-1 diffusion limited in different solvents? (2006) (19)
Understanding the Effects of Preadsorbed Perfluoroalkanes on the Adsorption of Water and Ammonia in MOFs (2015) (19)
Zirconium Metal-Organic Frameworks Integrating Chloride Ions for Ammonia Capture and/or Chemical Separation. (2021) (19)
Modified temperature programmed desorption evaluation of hydrocarbon trapping by CsMOR zeolite under cold start conditions (2009) (19)
Toward Design Rules of Metal–Organic Frameworks for Adsorption Cooling: Effect of Topology on the Ethanol Working Capacity (2019) (19)
Distance and angular holonomic constraints in molecular simulations. (2010) (18)
Insights into the complexity of chiral recognition by a three-point model (2013) (18)
Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters (2018) (18)
Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites* (2019) (18)
Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework (2014) (17)
A study of pore blockage in silicalite zeolite using free energy perturbation calculations. (2005) (17)
Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations (2018) (17)
Effect of local framework heterogeneity on NO adsorption in cobalt-ferrierite (2003) (16)
QM/MM Study of the Effect of Local Environment on Dissociative Adsorption in BaY Zeolites (2009) (16)
Realizing the data-driven, computational discovery of metal-organic framework catalysts (2021) (16)
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. (2020) (16)
Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications. (2018) (16)
Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation (2017) (16)
Computational screening, synthesis and testing of metal–organic frameworks with a bithiazole linker for carbon dioxide capture and its green conversion into cyclic carbonates (2019) (16)
A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation. (2015) (16)
Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization (2008) (15)
Quantum chemical determination of stable intermediates for alkene epoxidation with Mn-porphyrin catalysts (2008) (15)
Computational Study of Propylene and Propane Binding in Metal–Organic Frameworks Containing Highly Exposed Cu+ or Ag+ Cations (2014) (15)
Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks (2018) (15)
Understanding the Loading Dependence of Adsorbate Diffusivities in Hierarchical Metal-Organic Frameworks. (2020) (15)
A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704 (2014) (14)
Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000 (2020) (14)
Siting of mixtures in mordenite zeolites: 19F and 129Xe NMR and molecular simulation (2001) (14)
Machine learning using host/guest energy histograms to predict adsorption in metal-organic frameworks: Application to short alkanes and Xe/Kr mixtures. (2021) (14)
Density Functional Theory Investigation of Cobalt Siting in Ferrierite (2002) (13)
Microkinetic analysis of the epoxidation of styrene catalyzed by (porphyrin)Mn encapsulated in molecular squares (2009) (13)
High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration (2021) (13)
Structure and activity of mixed VOx-CeO2 domains supported on alumina in cyclohexane oxidative dehydrogenation (2020) (13)
Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene (2018) (13)
Mechanical damping using adhesive micro or nano powders (2009) (12)
Separation of Aromatic Hydrocarbons in Porous Materials. (2022) (12)
A Fukui function overlap method for predicting reactivity in sterically complex systems (2001) (12)
Investigating the Process and Mechanism of Molecular Transport within a Representative Solvent-filled Metal-Organic Framework. (2020) (12)
Supramolecular Porous Assemblies of Atomically Precise Catalytically Active Cerium-Based Clusters (2020) (12)
Insights into Catalytic Gas-Phase Hydrolysis of Organophosphate Chemical Warfare Agents by MOF-Supported Bimetallic Metal-Oxo Clusters. (2020) (12)
A Hierarchical Nanoporous Diamondoid Superstructure (2019) (12)
Topology-Dependent Alkane Diffusion in Zirconium Metal-Organic Frameworks. (2020) (11)
An explanation for the differences in catalytic hydrocarbon cracking activity between steam and chemically dealuminated Y zeolites (2000) (11)
Molecular Modeling of Adsorption and Diffusion in Metal-Organic Frameworks (2010) (11)
Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal-Organic Frameworks. (2020) (11)
Interaction of divalent metal cations with ferrierite: insights from density functional theory (2004) (11)
Nanoconfinement and mass transport in metal-organic frameworks. (2021) (11)
Interactions of VOx Species with Amorphous TiO2 Domains on ALD-Derived Alumina-Supported Materials (2018) (10)
Hierarchical approach for simulation of binary adsorption in silicalite (1999) (10)
Structural analysis of porphyrin molecular squares using molecular mechanics and density-functional methods. (2004) (10)
Metal Organic Frameworks for Carbon Dioxide Capture (2008) (9)
Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal-organic frameworks. (2020) (9)
The effect of framework flexibility on diffusion of small molecules in the metal-organic framework IRMOF-1 (2015) (9)
Effect of metal alkoxide functionalization on hydrogen mobility in metal–organic frameworks (2013) (9)
Self-diffusion studies of binary mixtures in NaX zeolites using pulsed field gradient NMR and a Maxwell-Stefan model. (2009) (8)
Continuous fractional component Monte Carlo simulations of high-density adsorption in metal–organic frameworks (2015) (8)
Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations. (2014) (8)
Evidence for Copper Dimers in Low-Loaded CuOx/SiO2 Catalysts for Cyclohexane Oxidative Dehydrogenation (2018) (8)
Using Gas-Phase Clusters to Screen Porphyrin-Supported Nanocluster Catalysts for Ethane Oxidation to Ethanol (2016) (8)
Strong influence of the H2 binding energy on the Maxwell–Stefan diffusivity in NU-100, UiO-68, and IRMOF-16 (2014) (8)
Rate-Determining Step in the NOx Reduction Mechanism on BaY Zeolites and the Importance of Long-Range Lattice Effects (2012) (7)
Ab Initio Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases (2017) (7)
Inverse design of nanoporous crystalline reticular materials with deep generative models (2021) (7)
Tuning the Atrazine Binding Sites in An Indium-Based Flexible Metal-Organic Framework. (2020) (7)
Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks (2018) (7)
Nanotechnology for Carbon Dioxide Capture (2013) (7)
Molecular fingerprint and machine learning to accelerate design of high‐performance homochiral metal–organic frameworks (2021) (7)
Origin and Characteristics of Preferential Adsorption on Different Sites in Cobalt-Exchanged Ferrierite (2003) (7)
MOLECULAR SIMULATIONS OF LOW OCCUPANCY ADSORPTION OF AROMATICS IN SILICALITE (1993) (7)
High Propane and Isobutane Adsorption Cooling Capacities in Zirconium-Based Metal–Organic Frameworks Predicted by Molecular Simulations (2019) (6)
Art of Architecture: Efficient Transport through Solvent-Filled Metal–Organic Frameworks Regulated by Topology (2021) (6)
CO2 adsorption-induced structural changes in coordination polymer ligands elucidated via molecular simulations and experiments. (2016) (6)
Rapid Quantification of Mass Transfer Barriers in Metal–Organic Framework Crystals (2021) (6)
Vapor permeation studies of membranes made from molecular squares (2003) (6)
Impact of H2O and CO2 on methane storage in metal–organic frameworks (2019) (6)
Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks (2007) (6)
New Horizons for the Physical Chemistry of Nanoporous Materials (2011) (6)
Transmission probabilities and particle-wall contact for Knudsen diffusion in pores of variable diameter (2007) (6)
Guest-specific diffusion anisotropy in nanoporous materials: Molecular dynamics and dynamic Monte Carlo simulations (2006) (5)
In silico design of microporous polymers for chemical separations and storage (2022) (5)
Topological effects on separation of alkane isomers in metal−organic frameworks (2020) (5)
Insights into Mass Transfer Barriers in Metal–Organic Frameworks (2022) (5)
Foundations of Molecular Modeling and Simulation: Select Papers from FOMMS 2015 (2015) (5)
Transport Diffusion of Linear Alkanes (C5-C16) through Thin Films of ZIF-8 as Assessed by Quartz Crystal Microgravimetry. (2021) (5)
Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations. (2020) (5)
DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol. (2020) (4)
DFT study of deNO(x) reactions in the gas phase: mimicking the reaction mechanism over BaNaY zeolites. (2009) (4)
Computational Screening of Metal-Catecholate-Functionalized Metal–Organic Frameworks for Room-Temperature Hydrogen Storage (2021) (4)
Molecular siting in the liquid-phase adsorption of alkane and aromatic mixtures in MFI zeolites: An experimental and molecular modeling study (2004) (4)
It’s an Interesting MOF, but Is It Stable? (2019) (4)
Gating effect for gas adsorption in microporous materials-mechanisms and applications. (2022) (4)
Simulation of hydrocarbon diffusion in zeolites (1997) (3)
Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom (2003) (3)
3rd International Conference on Computational Modeling and Simulation of Materials (2005) (3)
Competitive Adsorption of Methyl Bromide and Water on Metal Catecholates: Insights from Density Functional Theory (2018) (3)
Modeling and Optimization of a Two-stage Mof-based Pressure/vacuum Swing Adsorption Process Coupled with Material Selection (2014) (3)
Metal-organic frameworks: Putting the squeeze on hydrogen. (2009) (3)
Granular mixtures: analogy with chemical solution thermodynamics. (2007) (3)
The effect of co-adsorbed solvent molecules on H2 binding to metal alkoxides. (2019) (2)
Applicability of the B.E.T method for obtaining surface areas in metal-organic frameworks (2006) (2)
Editorial overview: Frontiers of chemical engineering: Molecular modeling (2019) (2)
Molecular modeling of multicomponent diffusion in zeolites (2001) (2)
THE ROLE OF DIFFUSION IN APPLICATIONS OF NOVEL NANOPOROUS MATERIALS AND IN NOVEL USES OF TRADITIONAL MATERIALS (2006) (2)
Correction to “An Extended Charge Equilibration Method” (2012) (2)
Analysis of lubrication failure using molecular simulation (2006) (2)
Computer-Aided Search for Materials to Store Natural Gas for Vehicles (2015) (2)
16-O-05-Molecular modeling of multicomponent diffusion in zeolites and zeolite membranes (2001) (2)
Effect of framework distortion on xylene adsorption in AlPO4-11 predicted from Monte Carlo simulations (2010) (2)
Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials. (2023) (2)
MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials (2023) (1)
Insights and Heuristics for Predicting Diffusion Rates of Chemical Warfare Agents in Zirconium Metal-Organic Frameworks. (2022) (1)
Correction to “Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation” (2017) (1)
NIRT: Design of Nanoporous Materials for Enantioselective Single-Site Catalysis (2006) (1)
Quantum Chemical Analysis of the Reaction Pathway for Styrene Epoxidation Catalyzed by Mn-Porphyrins (2008) (1)
Post-synthesis modification of a metal-organic framework with silver ions (2009) (1)
Origins of Pressure and Viscosity Oscillation With Film Thickness in Ultra Thin Lubricating Films (2006) (1)
Theoretical modeling of zeolite catalysis: Nitrogen oxide catalysis over metal-exchanged zeolites (2005) (1)
Computational Investigation of Metal Oxides as Candidate Hydrogen Storage Materials (2022) (1)
Self-Recognizing π-π Stacking Interactions Designed for the Generation of Ultrastable Mesoporous Hydrogen-Bonded Organic Frameworks (2019) (1)
Chapter 13. Nanotechnology for Carbon Dioxide Capture (2010) (1)
Applying design principles to improve hydrogen storage capacity in nanoporous materials (2021) (1)
Cover Feature: Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling (Chem. Eur. J. 39/2019) (2019) (1)
Molecular squares, rectangles, and corners: Ground-state electronic structure and configurational properties (2006) (1)
New Carbon-Based Porous Materials with Increased Heats of Adsorption for Hydrogen Storage (2014) (1)
Determining binary diffusion coefficients for mixtures in zeolites from PFG NMR, MD simulation, and theory (2005) (1)
Computational screening of functional groups for capture of toxic industrial chemicals in porous materials. (2017) (1)
Using molecular simulation to characterise metal-organic frameworks and judge their performance as adsorbents (2007) (1)
Interfacial Unit-Dependent Catalytic Activity for CO Oxidation over Cerium Oxysulfate Cluster Assemblies. (2022) (1)
Synthesis of [bis(pyridine)salen]ZnII – based coordination polymers and their applications in enantioselective separation (2007) (1)
Molecular segregation effects on adsorption in zeolites (1999) (0)
First-Principles Study of Chemical Warfare Agent Decomposition on Metal-Organic Frameworks (2015) (0)
CIF files for: Structure and Activity of Mixed VOx-CeO2 Domains Supported on Alumina in Cyclohexane Oxidative Dehydrogenation (2021) (0)
Adsorption of light gases in large-pore isoreticular metal organic frameworks (2007) (0)
Modelling of metal-organic frameworks as tunable adsorbents for separations (2017) (0)
Modeling the Pressure-Density Relationship in Thin Films at Asperity Contacts in Mixed Lubrication (2005) (0)
High-Throughput Screening of Mg-Functionalized Metal-Organic Frameworks for Hydrogen Storage near Room Temperature (2014) (0)
An explanation for the enhanced hydrocarbon cracking activity of steamed zeolites (1999) (0)
MOF Crystal Generator (2011) (0)
68C metal organic frameworks for carbon dioxide capture (2008) (0)
Engineering Metal-Organic Frameworks for Selective Separation of Hexane Isomers Using 3-Dimensional Linkers. (2023) (0)
Catalytic reactions in zeolites studied by in situ PFG NMR and MAS NMR techniques (1996) (0)
Solid-Liquid Interface Slip as a Rate Process (2007) (0)
Mechanical and Electronic Properties of Molecular Boxes (2004) (0)
Diffusion in micropores (2009) (0)
New Materials and Process Development for Energy-Efficient Carbon Capture in the Presence of Water Vapor (2012) (0)
Nanoporous Materials Genome Center All-Hands Meeting (2014) (0)
  TO   FAST   ( SALEN ) MN   LIGAND   SCREENING (2009) (0)
Effect of Composition and Local Environment on CO2 Adsorption on Nickel and Magnesium Oxide Solid Solutions (2022) (0)
Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling (2008) (0)
Supplementary Data for "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" (2020) (0)
NMR evidence on the role of diffusion in zeolite catalysis (1995) (0)
Monte Carlo studies of confined lubricant molecules and the conditions that lead to lubrication failure (2005) (0)
Numerical Problems and Agent-Based Models for a Mass Transfer Course (2009) (0)
Adsorption fundamentals in metal-organic frameworks from molecular modeling (2005) (0)
Novel Co-Mo/MCM-41 Catalysts for Deep Hydrodesulfurization of Jet Fuel (2014) (0)
Genome and Large-scale Screening of Nanoporous Materials 9:00 am Predictive Materials Discovery: Finding Optimal Zeolites for Challenging Separation and Chemical Conversions (2016) (0)
15-P-19-Transition-state shape-selectivity insights from a Fukui function overlap method (2001) (0)
METAL-ORGANIC FRAMEWORKS AS OXIDATION CATALYSTS : ARE METALS IN THE FRAMEWORK CATALYTICALLY ACTIVE ? (2009) (0)
Rapid Design of Top-Performing Metal-Organic Frameworks with Qualitative Representations of Building Blocks (2023) (0)
Molecular simulation of self- and transport diffusion of mixtures in metal-organic frameworks (2006) (0)
Molecular Simulations of Adsorption and Diffusion in Crystalline Nanoporous Materials (2020) (0)
Electrical Regulation of CO2 Adsorption in the Metal-Organic Framework MIL-53. (2022) (0)
Modeling and optimization of a MOF-based pressure/vacuum swing adsorption process coupled with material selection (2013) (0)
Molecular Simulation of Liquid Phase Adsorption of Chain Molecules in Zeolites (2007) (0)
CCDC 893528: Experimental Crystal Structure Determination (2013) (0)
Structure and spectra of cobalt-exchanged ferrierite from computational chemistry (2001) (0)
Machine learning heat capacities (2022) (0)
Metal-organic frameworks A highly stable zirconium-based metal-organic framework material with high surface area and gas storage capacities (2014) (0)
Evidence for different reaction mechanisms as the cause of the enhanced hydrocarbon cracking activity of steamed Y zeolites (2000) (0)
Molecular Dynamics of Alkanes in Faujasite Zeolites (1998) (0)
Computational investigations of hydrogen storage in metal-organic frameworks (2007) (0)
Metal organic frameworks for carbon dioxide adsorption from flue gas (2008) (0)
Structure-Activity Relationship Insights for Organophosphonate Hydrolysis at Ti(IV) Active Sites in Metal-Organic Frameworks. (2023) (0)
Molecular Simulations of Adsorption and Diffusion in Silicalite. (1994) (0)
Probing the Mechanism of NOx Reduction over BaNaY Zeolites : A DFT Study (2006) (0)
Optimization of Pressure/Vacuum Swing Adsorption with Variable Dehydration Levels for Post Combustion Carbon Capture (2015) (0)
Design of Nanoporous Molecular Square Catalysts using Multiscale Modeling (2002) (0)
Molecular Modeling Techniques in Material Sciences. Von Jörg‐Rüdiger Hill, Lalitha Subramanian und Amitesh Maiti. (2006) (0)
Dataset for "Fine-Tuning A Robust Metal–Organic Framework Towards Enhanced Clean Energy Gas Storage" (2021) (0)
Modeling the separation of air on zeolites (2002) (0)
Molecular modeling to improve hydrogen adsorption in metal-organic frameworks (2006) (0)
Numerical Study of Particle Damping Mechanism in Piston Vibration System via Particle Dynamics Simulation (2008) (0)
CCDC 878760: Experimental Crystal Structure Determination (2012) (0)
Diffusive Spreading in Nature, Technology and Society By ArminBunde, JürgenCaro, JörgKärger, and GeroVogl, Editors. Springer: Cham, Switzerland, 2018, 418 pages, $139 (2019) (0)
Metal – organic frameworks issue Reviewing the latest developments across the interdisciplinary area of metal – organic frameworks from an academic and industrial perspective (2009) (0)
Abstract Submitted for the DFD05 Meeting of The American Physical Society Friction and the Dynamic Angle of Repose of a Granular Material1 (2012) (0)
Molecular modeling and systematic evaluation of metal-organic frameworks for CO 2 capture (2011) (0)
Kinetic study of gas phase cyclohexene epoxidation over mesoporous TS-1 with H2O2 vapor (2014) (0)
Slip: How it Happens (2007) (0)
Computer-aided discovery of a metal–organic framework with superior oxygen uptake (2018) (0)
Modeling, analysis and optimization of process technologies for flue gas dehydration (2013) (0)
Molecular modeling of catalysis in molecular square nanocavities (2005) (0)
Toward Metal-Organic Frameworks in Industrial Processes: Carbon Dioxide Capture (2008) (0)
Integration of a Molecular Viscosity Model and a Continuum EHL Solution for Simulation of Thin Film Lubrication (2005) (0)
Molecular Siting of C1–C6 n-Alkanes in ZIF-4: A Hybrid Monte Carlo Study (2021) (0)
Molecular modeling of advanced materials for adsorption and membrane separations (2005) (0)
Friction and the Dynamic Angle of Repose of a Granular Material (2005) (0)
A molecular flip-flop for separating heavy water (2022) (0)
Materials By Design - Panel Discussion (2018) (0)
Supporting Dataset for "Comparing GGA, GGA+U, and Meta-GGA Functionals for Redox-Dependent Binding at Open Metal Sites in Metal−Organic Frameworks" (2020) (0)
Epoxidation of styrene with porphyrin catalysts encapsulated in molecular square cavities (2007) (0)
Strategies for Hydrogen Storage in Nanoporous Metal-Organic Framework Materials (2011) (0)
Tribute to Doros N. Theodorou. (2023) (0)
Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal-organic framework. (2022) (0)
Molecular Modeling of Adsorption in Metal-Organic Frameworks (2007) (0)
Ab initio investigation of cobalt siting in zeolites (2001) (0)
Discrete Element Modeling of Close Box Oscillation with Granular Particles: Force Laws and Energy Dissipation (2008) (0)

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