David S. Sholl
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David S. Shollchemistry Degrees
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(Suggest an Edit or Addition)David S. Sholl's Published Works
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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
- Seven chemical separations to change the world (2016) (1885)
- Density Functional Theory: A Practical Introduction (2009) (865)
- TCE dechlorination rates, pathways, and efficiency of nanoscale iron particles with different properties. (2005) (726)
- Rapid transport of gases in carbon nanotubes. (2002) (576)
- Can metal-organic framework materials play a useful role in large-scale carbon dioxide separations? (2010) (530)
- Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals (2014) (433)
- Chiral selection on inorganic crystalline surfaces (2003) (379)
- Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations. (2005) (357)
- Nanoscale design to enable the revolution in renewable energy (2009) (338)
- Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials. (2010) (314)
- What is Density Functional Theory (2009) (300)
- Ultem®/ZIF-8 mixed matrix hollow fiber membranes for CO2/N2 separations (2012) (279)
- Exploring the Framework Hydrophobicity and Flexibility of ZIF-8: From Biofuel Recovery to Hydrocarbon Separations (2013) (264)
- From water to organics in membrane separations. (2017) (263)
- Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials (2009) (259)
- Modification of the Mg/DOBDC MOF with Amines to Enhance CO2 Adsorption from Ultradilute Gases. (2012) (254)
- Identification of destabilized metal hydrides for hydrogen storage using first principles calculations. (2006) (252)
- Efficient calculation of diffusion limitations in metal organic framework materials: a tool for identifying materials for kinetic separations. (2010) (245)
- Scalable fabrication of carbon nanotube/polymer nanocomposite membranes for high flux gas transport. (2007) (244)
- Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory (2015) (240)
- The materials genome in action: identifying the performance limits for methane storage (2015) (239)
- Prediction of Hydrogen Flux Through Sulfur-Tolerant Binary Alloy Membranes (2005) (238)
- Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials. (2012) (236)
- Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 (2019) (232)
- Defects in Metal-Organic Frameworks: Challenge or Opportunity? (2015) (230)
- Accelerating applications of metal-organic frameworks for gas adsorption and separation by computational screening of materials. (2012) (191)
- Making High-Flux Membranes with Carbon Nanotubes (2006) (190)
- Quantum Sieving in Carbon Nanotubes and Zeolites (1999) (183)
- Finding MOFs for highly selective CO2/N2 adsorption using materials screening based on efficient assignment of atomic point charges. (2012) (181)
- Atomistic Simulations of CO2 and N2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape† (2002) (181)
- Quantifying large effects of framework flexibility on diffusion in MOFs: CH4 and CO2 in ZIF-8. (2012) (178)
- Adsorption and diffusion of carbon dioxide and nitrogen through single-walled carbon nanotube membranes. (2006) (174)
- Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations. (2006) (170)
- Transport Diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6 in Silicalite from Atomistic Simulations (2002) (168)
- Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations (2007) (168)
- Role of amine structure on carbon dioxide adsorption from ultradilute gas streams such as ambient air. (2012) (167)
- Direct Air Capture of CO2 Using Amine Functionalized MIL-101(Cr) (2016) (165)
- Selecting metal organic frameworks as enabling materials in mixed matrix membranes for high efficiency natural gas purification (2010) (163)
- Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage. (2007) (159)
- Highly tunable molecular sieving and adsorption properties of mixed-linker zeolitic imidazolate frameworks. (2015) (158)
- A comparison of hydrogen diffusivities in Pd and CuPd alloys using density functional theory (2003) (155)
- Naturally Chiral Metal Surfaces as Enantiospecific Adsorbents (2001) (154)
- Correlation effects in diffusion of CH4/CF4 mixtures in MFI zeolite. A study linking MD simulations with the Maxwell-Stefan formulation (2003) (149)
- Efficient methods for screening of metal organic framework membranes for gas separations using atomically detailed models. (2009) (148)
- Predictions of selectivity and flux for CH4/H2 separations using single walled carbon nanotubes as membranes (2006) (147)
- Molecular Dynamics Simulations of Self-Diffusivities, Corrected Diffusivities, and Transport Diffusivities of Light Gases in Four Silica Zeolites To Assess Influences of Pore Shape and Connectivity (2003) (147)
- Transport diffusion of gases is rapid in flexible carbon nanotubes. (2006) (139)
- Monte Carlo simulation of single- and binary-component adsorption of CO2, N2, and H2 in zeolite Na-4A (2003) (138)
- Enantioselective separation on a naturally chiral surface. (2004) (136)
- Role of Lewis and Brønsted Acid Sites in the Dehydration of Glycerol over Niobia (2014) (135)
- Analysis of Equilibrium-Based TSA Processes for Direct Capture of CO2 from Air (2012) (134)
- Assessment of a Metal−Organic Framework Membrane for Gas Separations Using Atomically Detailed Calculations: CO2, CH4, N2, H2 Mixtures in MOF-5 (2009) (133)
- Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations (2002) (133)
- Diffusivities of Ar and Ne in Carbon Nanotubes (2003) (128)
- Assessing nanoparticle size effects on metal hydride thermodynamics using the Wulff construction (2009) (127)
- Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations. (2015) (122)
- Rational Tuning of Water Vapor and CO2 Adsorption in Highly Stable Zr-Based MOFs (2012) (122)
- Carbon dioxide and methane transport in DDR zeolite: insights from molecular simulations into carbon dioxide separations in small pore zeolites. (2009) (120)
- Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90 (2013) (120)
- Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8 (2014) (119)
- Structure and mobility of metal clusters in MOFs: Au, Pd, and AuPd clusters in MOF-74. (2012) (119)
- Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations (2012) (107)
- How Reproducible Are Isotherm Measurements in Metal–Organic Frameworks? (2017) (104)
- Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH4/H2 and CO2/CH4 Mixtures in ZIFs (2011) (104)
- Facet-Specific Stability of ZIF-8 in the Presence of Acid Gases Dissolved in Aqueous Solutions (2016) (103)
- Recent developments in first-principles force fields for molecules in nanoporous materials (2014) (103)
- A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks (2016) (103)
- A generalized surface hopping method (1998) (102)
- Adsorption of Chiral Hydrocarbons on Chiral Platinum Surfaces (1998) (98)
- Density functional theory studies of sulfur binding on Pd, Cu and Ag and their alloys (2003) (98)
- Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms (2011) (98)
- Propane dehydrogenation catalyzed by gallosilicate MFI zeolites with perturbed acidity (2017) (97)
- High-throughput screening of metal-organic frameworks for CO2 separation. (2012) (97)
- Identification of Metal–Organic Framework Materials for Adsorption Separation of Rare Gases: Applicability of Ideal Adsorbed Solution Theory (IAST) and Effects of Inaccessible Framework Regions (2012) (97)
- Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8. (2016) (94)
- Direct Tests of the Darken Approximation for Molecular Diffusion in Zeolites Using Equilibrium Molecular Dynamics (2001) (92)
- CO2 capture via adsorption in amine-functionalized sorbents (2016) (92)
- Rapid diffusion of CH4/H2 mixtures in single-walled carbon nanotubes. (2004) (91)
- Atomically detailed models of gas mixture diffusion through CuBTC membranes (2009) (89)
- Large-Scale Screening of Metal Hydride Mixtures for High-Capacity Hydrogen Storage from First-Principles Calculations (2008) (89)
- Ab initio lattice-gas modeling of interstitial hydrogen diffusion in CuPd alloys (2005) (88)
- Structural and Mechanistic Differences in Mixed-Linker Zeolitic Imidazolate Framework Synthesis by Solvent Assisted Linker Exchange and de Novo Routes. (2017) (88)
- MOF stability and gas adsorption as a function of exposure to water, humid air, SO2, and NO2 (2013) (87)
- Thermal, Oxidative and CO2 Induced Degradation of Primary Amines Used for CO2 Capture: Effect of Alkyl Linker on Stability (2014) (87)
- Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage (2007) (86)
- Single-walled aluminosilicate nanotube/poly(vinyl alcohol) nanocomposite membranes. (2012) (84)
- Molecular chemisorption on open metal sites in Cu(3)(benzenetricarboxylate)(2): A spatially periodic density functional theory study. (2010) (83)
- Assessment of heterochiral and homochiral glycine adlayers on cu(110) using density functional theory (2004) (83)
- Chemisorption and diffusion of hydrogen on surface and subsurface sites of flat and stepped nickel surfaces. (2005) (83)
- Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory (2017) (82)
- CONCERTED DIFFUSION OF MOLECULAR CLUSTERS IN A MOLECULAR SIEVE (1997) (81)
- Structure of enantiopure and racemic alanine adlayers on Cu(1 1 0) (2005) (81)
- Structures of glycine, enantiopure alanine, and racemic alanine adlayers on Cu(110) and Cu(100) surfaces. (2005) (80)
- Interactions of SO2-Containing Acid Gases with ZIF-8: Structural Changes and Mechanistic Investigations (2016) (79)
- Computational identification of a metal organic framework for high selectivity membrane-based CO2/CH4 separations: Cu(hfipbb)(H2hfipbb)0.5. (2009) (79)
- Pore size analysis of >250,000 hypothetical zeolites. (2011) (79)
- Light isotope separation in carbon nanotubes through quantum molecular sieving (2001) (77)
- Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5 (1997) (76)
- Propane Dehydrogenation over Alumina-Supported Iron/Phosphorus Catalysts: Structural Evolution of Iron Species Leading to High Activity and Propylene Selectivity (2016) (76)
- Self-diffusion of water and simple alcohols in single-walled aluminosilicate nanotubes. (2009) (75)
- Developing chiral surfaces for enantioselective chemical processing (2009) (74)
- Combining density functional theory and cluster expansion methods to predict H2 permeance through Pd-based binary alloy membranes. (2008) (74)
- Comparisons of diffusive and viscous contributions to transport coefficients of light gases in single-walled carbon nanotubes (2005) (73)
- Catalytic propane dehydrogenation over In2O3–Ga2O3 mixed oxides (2015) (70)
- Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8 (2014) (70)
- Dense metal membranes for the production of high-purity hydrogen (2006) (69)
- Experimental and Computational Prediction of the Hydrogen Transport Properties of Pd4S (2007) (68)
- Using density functional theory to study hydrogen diffusion in metals: A brief overview (2007) (68)
- First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites. (2013) (68)
- Influences of interfacial resistances on gas transport through carbon nanotube membranes. (2006) (68)
- Hierarchical Ga-MFI Catalysts for Propane Dehydrogenation (2017) (66)
- Testing the accuracy of correlations for multicomponent mass transport of adsorbed gases in metal-organic frameworks: diffusion of H2/CH4 mixtures in CuBTC. (2008) (66)
- First principles study of Pt adhesion and growth on SrO and TiO2-terminated SrTiO3(100) (2002) (65)
- Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials. (2011) (63)
- Synergistic Effects of Water and SO2 on Degradation of MIL-125 in the Presence of Acid Gases (2016) (62)
- First-Principles Study of Experimental and Hypothetical Mg(BH4)2 Crystal Structures (2008) (60)
- Hydrogen diffusion in MgH2 and NaMgH3 via concerted motions of charged defects (2008) (60)
- Surface interactions of C and C(3) polyols with γ-Al2O3 and the role of coadsorbed water. (2013) (59)
- Atomically Detailed Models of the Effect of Thermal Roughening on the Enantiospecificity of Naturally Chiral Platinum Surfaces (2002) (59)
- Thin Pt films on the polar SrTiO3(111) surface: an experimental and theoretical study (2003) (58)
- Examining the accuracy of ideal adsorbed solution theory without curve-fitting using transition matrix Monte Carlo simulations. (2007) (58)
- Crystal Structures and Thermodynamic Investigations of LiK(BH4)2, KBH4, and NaBH4 from First-Principles Calculations (2010) (57)
- Predictive assessment of surface resistances in zeolite membranes using atomically detailed models. (2005) (57)
- Prediction of Water Adsorption in Copper-Based Metal–Organic Frameworks Using Force Fields Derived from Dispersion-Corrected DFT Calculations (2013) (55)
- Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristics (2018) (55)
- AZn2(BH4)5 (A = Li, Na) and NaZn(BH4)3: Structural Studies (2010) (54)
- Temperature-regulated guest admission and release in microporous materials (2017) (54)
- Monolith-Supported Amine-Functionalized Mg2(dobpdc) Adsorbents for CO2 Capture. (2017) (53)
- Density Functional Theory Study of H and CO Adsorption on Alkali-Promoted Mo2C Surfaces (2011) (53)
- Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT-Derived Force Fields (2016) (51)
- Heat-Treatment of Defective UiO-66 from Modulated Synthesis: Adsorption and Stability Studies (2017) (51)
- Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH4 Diffusion in Eight Member Ring Zeolites (2013) (50)
- Effect of TiH2–Induced Strain on Thermodynamics of Hydrogen Release from MgH2 (2012) (50)
- High-Tc Layered Ferrielectric Crystals by Coherent Spinodal Decomposition. (2015) (50)
- Using first-principles calculations to accelerate materials discovery for hydrogen purification membranes by modeling amorphous metals (2008) (49)
- Can chiral single walled carbon nanotubes be used as enantiospecific adsorbents? (2002) (49)
- Late-stage coarsening of adlayers by dynamic cluster coalescence (1996) (49)
- Flexibility of Ordered Surface Hydroxyls Influences the Adsorption of Molecules in Single-Walled Aluminosilicate Nanotubes (2010) (48)
- Control of Metal–Organic Framework Crystal Topology by Ligand Functionalization: Functionalized HKUST-1 Derivatives (2014) (48)
- Enantiospecific chemisorption of small molecules on intrinsically chiral Cu surfaces. (2005) (48)
- Towards first principles-based identification of ternary alloys for hydrogen purification membranes (2006) (48)
- Long Range Chiral Imprinting of Cu(110) by Tartaric Acid (2013) (48)
- How Reproducible are Surface Areas Calculated from the BET Equation? (2021) (48)
- CO2 Dynamics in Pure and Mixed-Metal MOFs with Open Metal Sites (2017) (47)
- The Real Structure of Naturally Chiral Cu{643} (2008) (46)
- Sonochemical Synthesis and Characterization of Submicrometer Crystals of the Metal–Organic Framework Cu[(hfipbb)(H2hfipbb)0.5] (2011) (46)
- Identification of High-CO2-Capacity Cationic Zeolites by Accurate Computational Screening (2016) (45)
- Detailed first-principles models of hydrogen permeation through PdCu-based ternary alloys (2010) (45)
- Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74 (2017) (44)
- How Useful Are Common Simulants of Chemical Warfare Agents at Predicting Adsorption Behavior? (2018) (44)
- Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks (2015) (44)
- The structure of formate species on Pd(1 1 1) calculated by density functional theory and determined using low energy electron diffraction (2005) (44)
- Effect of Surface Structure of TiO2 Nanoparticles on CO2 Adsorption and SO2 Resistance (2017) (43)
- Predicting Single-Component Permeance through Macroscopic Zeolite Membranes from Atomistic Simulations (2000) (43)
- Predicting, Fabricating, and Permeability Testing of Free-Standing Ternary Palladium−Copper−Gold Membranes for Hydrogen Separation† (2010) (43)
- Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules. (2018) (43)
- First-principles screening of PdCuAg ternary alloys as H 2 purification membranes (2011) (43)
- Theoretical studies of chiral adsorption on solid surfaces (2008) (43)
- First-principles studies of chiral step reconstructions of Cu(100) by adsorbed glycine and alanine. (2006) (42)
- Effect of intrinsic flexibility on adsorption properties of metal-organic frameworks at dilute and non-dilute loadings. (2019) (41)
- Importance of Kinetics in Surface Alloying: A Comparison of the Diffusion Pathways of Pd and Ag Atoms on Cu(111) (2009) (41)
- First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces. (2004) (40)
- Nucleation of Rhn (n = 1–5) Clusters on γ-Al2O3 Surfaces: A Density Functional Theory Study (2012) (40)
- Dft study of pt adsorption on low index srtio3 surfaces: srtio3(1 0 0), srtio3(1 1 1) and srtio3(1 1 0) (2005) (40)
- Propane Dehydrogenation over In2O3–Ga2O3–Al2O3 Mixed Oxides (2016) (40)
- Liquid Phase Multicomponent Adsorption and Separation of Xylene Mixtures by Flexible MIL-53 Adsorbents (2018) (40)
- The Physico-chemical Properties of Cinchona Alkaloids Responsible for their Unique Performance in Chiral Catalysis (2008) (40)
- A comparative study of CO chemisorption on flat and stepped Ni surfaces using density functional theory (2003) (39)
- Structure Elucidation of Mixed-Linker Zeolitic Imidazolate Frameworks by Solid-State (1)H CRAMPS NMR Spectroscopy and Computational Modeling. (2016) (39)
- Using first-principles calculations to predict surface resistances to H2 transport through metal alloy membranes (2007) (39)
- Metal-organic frameworks: a porous maze. (2011) (38)
- Computational Identification and Experimental Evaluation of Metal–Organic Frameworks for Xylene Enrichment (2016) (38)
- Moving Beyond Adsorption Capacity in Design of Adsorbents for CO2 Capture from Ultradilute Feeds: Kinetics of CO2 Adsorption in Materials with Stepped Isotherms (2018) (38)
- How Well Do Approximate Models of Adsorption-Based CO2 Capture Processes Predict Results of Detailed Process Models? (2020) (38)
- Effect of Framework Flexibility on C8 Aromatic Adsorption at High Loadings in Metal–Organic Frameworks (2016) (38)
- Butanol Separation from Humid CO2-Containing Multicomponent Vapor Mixtures by Zeolitic Imidazolate Frameworks (2017) (37)
- Determination of Concentration Dependent Transport Diffusivity of CF4 in Silicalite by Neutron Scattering Experiments and Molecular Dynamics (2004) (37)
- Enantiospecific adsorption of chiral hydrocarbons on naturally chiral Pt and Cu surfaces (1999) (36)
- Concentration dependence of transport diffusion of ethane in silicalite: A comparison between neutron scattering experiments and atomically detailed simulations (2005) (36)
- Comparison of first principles calculations and experiments for hydrogen permeation through amorphous ZrNi and ZrNiNb films (2010) (36)
- First principles screening of destabilized metal hydrides for high capacity H2 storage using scandium (2007) (36)
- Osmotic ensemble methods for predicting adsorption-induced structural transitions in nanoporous materials using molecular simulations. (2011) (36)
- A Comparison of Atomistic Simulations and Experimental Measurements of Light Gas Permeation through Zeolite Membranes (2002) (35)
- Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks (2017) (35)
- Comparing atomistic simulations and experimental measurements for CH4/CF4 mixture permeation through silicalite membranes (2003) (35)
- Transition State Theory Methods To Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal (2016) (35)
- Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations (2018) (35)
- Thin Hydrogen-Selective SAPO-34 Zeolite Membranes for Enhanced Conversion and Selectivity in Propane Dehydrogenation Membrane Reactors (2016) (35)
- Diffusion of Tetrafluoromethane in Single-Walled Aluminosilicate Nanotubes: Pulsed Field Gradient NMR and Molecular Dynamics Simulations (2012) (35)
- Structures of dense glycine and alanine adlayers on chiral Cu(3,1,17) surfaces. (2006) (34)
- Thermal Fluctuations in the Structure of Naturally Chiral Pt surfaces (2000) (34)
- Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation. (2021) (34)
- Computational Prediction of Metal Organic Frameworks Suitable for Molecular Infiltration as a Route to Development of Conductive Materials. (2015) (34)
- Enantiospecific adsorption of amino acids on hydroxylated quartz (0001). (2009) (33)
- Influences of concerted cluster diffusion on single-file diffusion of CF4 in AlPO4-5 and Xe in AlPO4-31 (2000) (33)
- Brownian dynamics simulation of the motion of a rigid sphere in a viscous fluid very near a wall (2000) (33)
- A Collection of More than 900 Gas Mixture Adsorption Experiments in Porous Materials from Literature Meta-Analysis (2020) (32)
- Igniting Nanotubes with a Flash (2002) (32)
- Formation Mechanisms and Defect Engineering of Imine-based Porous Organic Cages (2018) (32)
- DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V). (2015) (31)
- First-Principles Study of Chemical Stability of the Lithium Oxide Garnets Li7La3M2O12 (M = Zr, Sn, or Hf) (2014) (31)
- Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations. (2018) (31)
- New fundamental experimental studies on α-Mg(BH4)2 and other borohydrides (2011) (31)
- Antiphase domain boundaries at the Fe 3 O 4 (001) surface (2012) (31)
- Molecular Design of Amorphous Porous Organic Cages for Enhanced Gas Storage (2015) (30)
- Quantitative assessment of hydrogen diffusion by activated hopping and quantum tunneling in ordered intermetallics (2005) (30)
- Self-diffusion and macroscopic diffusion of hydrogen in amorphous metals from first-principles calculations. (2009) (29)
- Computational prediction of durable amorphous metal membranes for H 2 purification (2011) (29)
- Structure and binding site of acetate on Pd(111) determined using density functional theory and low energy electron diffraction (2005) (29)
- Mechanisms and rates of interstitial H2 diffusion in crystalline C60. (2003) (29)
- Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics. (2011) (29)
- Stability analysis of doped materials for reversible hydrogen storage in destabilized metal hydrides (2007) (29)
- First-Principles Characterization of Amorphous Phases of MB12H12, M = Mg, Ca (2010) (28)
- First-principles evaluation of carbon diffusion in Pd and Pd-based alloys (2009) (28)
- Adsorption and Diffusion of 4d and 5d Transition Metal Adatoms on Graphene/Ru(0001) and the Implications for Cluster Nucleation (2014) (28)
- Step decoration of chiral metal surfaces. (2009) (28)
- Efficient simulation of binary adsorption isotherms using transition matrix Monte Carlo. (2006) (27)
- Enantiospecific adsorption of amino acids on hydroxylated quartz (10 1 0). (2010) (27)
- Tuning Binding Tendencies of Small Molecules in Metal–Organic Frameworks with Open Metal Sites by Metal Substitution and Linker Functionalization (2018) (26)
- Probing hydrogen interactions with amorphous metals using first-principles calculations (2009) (26)
- Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal–Organic Framework Materials with Open Cu Sites (2018) (25)
- Chirality and Rotation of Asymmetric Surface-Bound Thioethers† (2011) (25)
- Research Challenges in Avoiding “Showstoppers” in Developing Materials for Large-Scale Energy Applications (2017) (25)
- Density Functional Theory Studies of the Interaction of H, S, Ni−H, and Ni−S Complexes with the MoS2 Basal Plane (2004) (25)
- Tuning the Structures of Metal–Organic Frameworks via a Mixed-Linker Strategy for Ethylene/Ethane Kinetic Separation (2020) (25)
- Characterization of the Thermodynamic Stability of Solvated Metal–Organic Framework Polymorphs Using Molecular Simulations (2013) (24)
- Does repeat synthesis in materials chemistry obey a power law? (2019) (24)
- Selection of dopants to enhance hydrogen diffusion rates in MgH2 and NaMgH3 (2009) (24)
- Stability of Zeolitic Imidazolate Frameworks in NO2 (2019) (24)
- Effect of correlated flights on particle mobilities during single-file diffusion (1997) (23)
- The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites (2018) (23)
- Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks (2018) (23)
- First principles assessment of perovskite dopants for proton conductors with chemical stability and high conductivity (2013) (23)
- First-Principles Investigation of Adsorption and Dissociation of Hydrogen on Mg2Si Surfaces (2007) (23)
- Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66. (2012) (23)
- Determining Diffusion Coefficients of Chemical Warfare Agents in Metal-Organic Frameworks. (2019) (23)
- Tuning the Wettability of Metal-Organic Frameworks via Defect Engineering for Efficient Oil/Water Separation. (2020) (23)
- Characterization of molecular cluster diffusion in AlPO4-5 using molecular dynamics (1999) (23)
- Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal–Organic Frameworks (2021) (23)
- Impacts of Gas Impurities from Pipeline Natural Gas on Methane Storage in Metal–Organic Frameworks during Long-Term Cycling (2017) (23)
- First principles study of adsorption and dissociation of CO on W(111). (2006) (22)
- Chiral separation on a model adsorbent with periodic surface heterogeneity. (2007) (22)
- A Database of Porous Rigid Amorphous Materials (2020) (22)
- Equilibrium Adsorption of D- and L‑Alanine Mixtures on Naturally Chiral Cu{3,1,17} R&S Surfaces (2014) (22)
- Computational Screening of Functionalized UiO-66 Materials for Selective Contaminant Removal from Air (2017) (22)
- Adsorption and diffusion of the Rh and Au adatom on graphene moiré/Ru(0001). (2013) (21)
- First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0 0 0 1) (2008) (21)
- Significant Temperature Dependence of the Isosteric Heats of Adsorption of Gases in Zeolites Demonstrated by Experiments and Molecular Simulations (2019) (21)
- Engineering Porous Organic Cage Crystals with Increased Acid Gas Resistance. (2016) (21)
- Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning (2021) (21)
- Atomically detailed simulations of surface resistances to transport of CH4, CF4, and C2H6 through silicalite membranes (2008) (21)
- Molecular dynamics simulations of mass transfer resistance in grain boundaries of twinned zeolite membranes. (2006) (21)
- Role of Schottky Defects in Hydrogen and Metal Diffusion in NaH, MgH2, and NaMgH3 (2010) (21)
- Effects of Open Metal Site Availability on Adsorption Capacity and Olefin/Paraffin Selectivity in the Metal–Organic Framework Cu3(BTC)2 (2016) (21)
- Modeling Diffusion of Linear Hydrocarbons in Silica Zeolite LTA Using Transition Path Sampling (2015) (20)
- Characterization of enantiospecific chemisorption on chiral Cu surfaces vicinal to Cu(111) and Cu(100) using density functional theory. (2008) (20)
- Characterizing adsorbate passage in molecular sieve pores (1999) (20)
- Computational Identification of Descriptors for Selectivity in Syngas Reactions on a Mo2C Catalyst (2015) (20)
- Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic-Level Catalyst Design (2014) (20)
- Rapid prediction of hydrogen permeation through amorphous metal membranes: an efficient computational screening approach (2013) (20)
- Acid Gas Adsorption on Metal-Organic Framework Nanosheets as a Model of an "All-Surface" Material. (2017) (20)
- Chemical speciation of adsorbed glycine on metal surfaces. (2011) (19)
- Use of infrared spectroscopy and density functional theory to study the influence of rubidium on alumina-supported molybdenum carbide catalyst for higher alcohol synthesis from syngas (2013) (19)
- Diffusion of hydrogen in cubic Laves phase HfTi2Hx (2004) (19)
- Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field (2019) (19)
- DFT-based force field development for noble gas adsorption in metal organic frameworks (2015) (19)
- A Strong Test of Atomically-detailed Models of Molecular Adsorption in Zeolites Using Multi-laboratory Experimental Data for CO2 Adsorption in Ammonium ZSM-5. (2019) (19)
- Pt thin films on the polarLaAlO3(100)surface: A first-principles study (2006) (19)
- Predicting impurity gases and phases during hydrogen evolution from complex metal hydrides using free energy minimization enabled by first-principles calculations. (2010) (19)
- Molecular simulations of hydrogen and methane permeation through pore mouth modified zeolite membranes (2009) (19)
- Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals (2020) (19)
- Understanding Dealumination Mechanisms in Protonic and Cationic Zeolites (2020) (18)
- Does Chemical Engineering Research Have a Reproducibility Problem? (2019) (18)
- First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites (2018) (18)
- Multiscale models of sweep gas and porous support effects on zeolite membranes (2005) (18)
- First-principles screening of complex transition metal hydrides for high temperature applications. (2014) (18)
- Density Functional Theory studies of dehydrogenated and zwitterionic glycine and alanine on Pd and Cu surfaces (2008) (18)
- Characterization of Bulk Structure in Zinc Orthotitanate: A Density Functional Theory and EXAFS Investigation (2008) (18)
- Analysis of Binary Transport Diffusivities and Self-Diffusivities in a Lattice Model for Silicalite (2002) (18)
- One-Step Synthesis of Zeolite Membranes Containing Catalytic Metal Nanoclusters. (2016) (17)
- Exemplar Mixtures for Studying Complex Mixture Effects in Practical Chemical Separations (2022) (17)
- Material properties and operating configurations of membrane reactors for propane dehydrogenation (2015) (17)
- First-principles study of electronic and optical properties of ternary compounds AuBX2 (X = S, Se, Te) and AuMTe2 (M = Al, In, Ga) (2020) (17)
- Preparation and Gas Adsorption Characteristics of Zeolite MFI Crystals with Organic-Functionalized Interiors (2011) (17)
- A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface (2014) (17)
- Fluorinated carbide-derived carbon: more hydrophilic, yet apparently more hydrophobic. (2015) (16)
- Characterizing chemical stability and proton conductivity of B-site doped barium hafnate (BaHfO 3 ) and barium stannate (BaSnO 3 ) with first principles modeling (2017) (16)
- Hierarchical Bayesian estimation for adsorption isotherm parameter determination (2020) (16)
- Effects of Surface Relaxation on Enantiospecific Adsorption on Naturally Chiral Pt Surfaces (2002) (16)
- On the Relationship between Mo K-Edge Energies and DFT Computed Partial Charges (2013) (15)
- Prediction of Adsorption Properties of Cyclic Hydrocarbons in MOFs Using DFT-Derived Force Fields (2015) (15)
- Efficient Models for Predicting Temperature-Dependent Henry’s Constants and Adsorption Selectivities for Diverse Collections of Molecules in Metal–Organic Frameworks (2021) (15)
- Impact of intrinsic framework flexibility for selective adsorption of sarin in non-aqueous solvents using metal-organic frameworks. (2020) (15)
- Brownian dynamics study of polymer-stabilized nanoparticles (2005) (15)
- Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs (2016) (15)
- First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO3 (M=K, Rb, and Cs) (2017) (15)
- Predictions of Hg0 and HgCl2 Adsorption Properties in UiO-66 from Flue Gas Using Molecular Simulations (2019) (14)
- First principles investigation of metal sulfides as membranes in hydrogen purification (2009) (14)
- Recovery of Acid-Gas-Degraded Zeolitic Imidazolate Frameworks by Solvent-Assisted Crystal Redemption (SACRed). (2017) (14)
- Tuning Selectivity in Adsorption on Composite Chiral Surfaces (2007) (14)
- Improved Hill–Sauer Force Field for Accurate Description of Pores in 8-Ring Zeolites (2016) (14)
- Identifying Metal Alloys with High Hydrogen Permeability Using High Throughput Theory and Experimental Testing (2011) (14)
- Powered by DFT: Screening methods that accelerate materials development for hydrogen in metals applications. (2014) (14)
- Modeling and process simulation of hollow fiber membrane reactor systems for propane dehydrogenation (2017) (14)
- Orientation of ethoxy, mono-, di-, and tri-fluoroethoxy on Cu(1 1 1): a DFT study (2005) (14)
- Effect of Humidity on the Sorption of H2S from Multicomponent Acid Gas Streams on Silica-Supported Sterically Hindered and Unhindered Amines (2020) (14)
- Computational Screening of MOFs and Zeolites for Direct Air Capture of Carbon Dioxide under Humid Conditions (2021) (14)
- Diffusion of xenon on a platinum surface: the influence of correlated flights (1994) (13)
- Using β-hydride elimination to test propositions for characterizing surface catalyzed reactions (2006) (13)
- Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis (2020) (13)
- Kinetic phase transitions and bistability in a model surface reaction II. Spatially inhomogeneous theories (1995) (13)
- Efficient Calculation of Gas Diffusivity in Single-Component and Binary Mixtures of Spherical Adsorbates in Flexible 8MR Zeolites (2015) (13)
- Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers (2019) (13)
- Quantitative computational screening of Pd-based intermetallic membranes for hydrogen separation (2014) (13)
- A dimensionless reaction coordinate for quantifying the lateness of transition states (2009) (13)
- Single-walled zeolitic nanotubes (2022) (13)
- First-principles prediction of new complex transition metal hydrides for high temperature applications. (2014) (13)
- Bromine atom diffusion on stepped and kinked copper surfaces (2006) (13)
- The structure and reactivity of 2-butanol on Pd(1 1 1) (2008) (13)
- Molecular-dynamics simulation of structures and dynamics of n-butane adlayers on Pt(111) (1997) (12)
- Testing predictions of macroscopic binary diffusion coefficients using lattice models with site heterogeneity. (2006) (12)
- Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium (2017) (12)
- Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks (2019) (12)
- Sorption and Transport of Vapors in ZIF-11: Adsorption, Diffusion, and Linker Flexibility (2019) (12)
- The role of interstitial H2 in hydrogen diffusion in light metal borohydrides. (2009) (12)
- Database of Computation-Ready 2D Zeolitic Slabs (2018) (12)
- Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations (2018) (12)
- Pt thin films on stepped SrTiO3 surfaces: SrTiO3(6 2 0) and SrTiO3(6 2 2) (2004) (11)
- Kinetic phase transitions and bistability in a model surface reaction I. Monte Carlo simulations (1995) (11)
- Computationally efficient determination of hydrogen isotope effects on the thermodynamic stability of metal hydrides (2012) (11)
- Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways. (2011) (11)
- Adsorption space for microporous polymers with diverse adsorbate species (2021) (11)
- Modal coupling in one-dimensional anharmonic lattices (1990) (11)
- Molecular Dynamics Investigation of Surface Resistances in Zeolite Nanosheets (2020) (11)
- First-Principles Models of Facilitating H2 Transport through Metal Films Using Spillover (2013) (11)
- Kinetics ofH2desorption from crystallineC60 (2005) (11)
- Titration of chiral kink sites on Cu(6 4 3) using iodine adsorption (2004) (10)
- Predicting low-pressure O(2) adsorption in nanoporous framework materials for sensing applications. (2013) (10)
- Atomistic Simulations of CO 2 and N 2 Diffusion in Silica Zeolites : The Impact of Pore Size and Shape (2008) (10)
- Comprehensive Assessment of the Accuracy of the Ideal Adsorbed Solution Theory for Predicting Binary Adsorption of Gas Mixtures in Porous Materials (2021) (10)
- Density functional theory study of beta-hydride elimination of ethyl on flat and stepped Cu surfaces. (2007) (10)
- Investigation of the adsorption of amino acids on Pd(1 1 1): A density functional theory study (2014) (10)
- Computational study of hydrogen induced lattice rearrangement and its influence on hydrogen permeance in Pd–Au alloys (2014) (9)
- Materials science. Making high-flux membranes with carbon nanotubes. (2006) (9)
- Near Surface Phase Transition of Solute Derived Pt Monolayers (2013) (9)
- ADSORPTION KINETICS OF CHEMISORPTION BY SURFACE ABSTRACTION AND DISSOCIATIVE ADSORPTION (1997) (9)
- A model surface reaction on stepped surfaces (1996) (9)
- Predictions of H isotope separation using crystalline and amorphous metal membranes: A computational approach (2009) (9)
- Surface reactions of AsH3, H2Se, and H2S on the Zn2TiO4(010) surface (2011) (9)
- In-situ ATR-IR study of surface reaction during aqueous phase reforming of glycerol, sorbitol and glucose over Pt/γ-Al2O3 (2019) (9)
- Density functional theory studies of alloys in heterogeneous catalysis (2008) (8)
- Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal–Organic Frameworks—A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs (2020) (8)
- First principles methods for elpasolite halide crystal structure prediction at finite temperatures (2013) (8)
- Brownian dynamics simulations of copolymer-stabilized nanoparticles in the presence of an oil-water interface. (2007) (8)
- Kinetics of hard sphere and chain adsorption into circular and elliptical pores (2000) (8)
- Large-Scale Computational Screening of Binary Intermetallics for Membrane-Based Hydrogen Separation (2015) (8)
- Optimal resolution in maximum entropy image reconstruction from projections with multigrid acceleration (1993) (7)
- Impact of branching on the supramolecular assembly of thioethers on Au(111). (2015) (7)
- DFT Calculations for Surfaces of Solids (2009) (7)
- Surface diffusion of H and CO on Cu/Ru(001): evidence for long-range trapping by copper islands (1996) (7)
- Theoretical Study of a “Surface Explosion”: Decomposition of Acetic Acid on Rh Surfaces (2014) (7)
- Predictions of Sulfur Resistance in Metal Membranes for H2 Purification Using First-Principles Calculations (2012) (7)
- Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites (2021) (7)
- A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy (2021) (7)
- Enantiospecific Properties of Chiral Single-Crystal Surfaces (2002) (7)
- First principles studies of proton conduction in KTaO3. (2014) (7)
- Adsorption and diffusion of Rh and Au dimers and trimers on graphene/Ru(0001) (2014) (7)
- Lattice-Gas Modeling of Adsorbate Diffusion in Mixed-Linker Zeolitic Imidazolate Frameworks: Effect of Local Imidazolate Ordering. (2017) (7)
- Adsorption-Based Separation of Near-Azeotropic Mixtures-A Challenging Example for High-Throughput Development of Adsorbents. (2021) (7)
- Signatures of normal and anomalous diffusion in nanotube systems by NMR (2013) (7)
- Basic Research Needs for Transformative Manufacturing (2020) (6)
- Structural Nanocrystalline Materials. Fundamentals and Applications. By Carl C. Koch, Ilya A. Ovid'ko, Sudipta Seal and Stan Veprek. (2008) (6)
- Contributions of dispersion forces to R-3-methylcyclohexanone physisorption on low and high Miller index Cu surfaces (2014) (6)
- Using Site Heterogeneity in Metal–Organic Frameworks with Bimetallic Open Metal Sites for Olefin/Paraffin Separations (2020) (6)
- Five Easy Ways To Make Your Research More Reproducible. (2019) (6)
- Selection of Surface Coatings for High H2 Permeability Group 5 Metal Membranes Using First-Principles Calculations (2015) (6)
- Incorporating Flexibility Effects into Metal-Organic Framework Adsorption Simulations Using Different Models. (2021) (6)
- Perturbative calculation of superperiod recurrence times in nonlinear chains (1991) (6)
- Response to “Comment on ‘Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5’ ” [J. Chem. Phys. 109, 5691 (1998)] (1998) (6)
- Electronic Structure and Magnetic Properties (2009) (6)
- Quantitative Correlations for the Durability of Zeolitic Imidazolate Frameworks in Humid SO2 (2020) (6)
- In Silico Prediction of Structural Properties of a Racemic Porous Organic Cage Crystal (2019) (5)
- In silico design of microporous polymers for chemical separations and storage (2022) (5)
- High-Throughput Screening of Anion-Pillared Metal–Organic Frameworks for the Separation of Light Hydrocarbons (2021) (5)
- Synthesizing New Hybrid Zeolitic Imidazolate Frameworks by Controlled Demolition and Reconstruction (2019) (5)
- Influence of Surface Reactions on Complex Hydride Reversibility (2008) (5)
- DFT Calculations for Simple Solids (2009) (5)
- A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities (2022) (4)
- Comment on “Constant temperature molecular dynamics simulations by means of a stochastic collision model. II. The harmonic oscillator’’ [J. Chem. Phys. 104, 3732 (1996)] (1997) (4)
- Basic Research Needs for Energy and Water: Report of the Office of Basic Energy Sciences Basic Research Needs Workshop for Energy and Water (2017) (4)
- Accelerating Solvent Selection for Type II Porous Liquids. (2022) (4)
- Analysis of energetics and economics of sub-ambient hybrid post-combustion carbon dioxide capture (2021) (4)
- DFT Calculations of Vibrational Frequencies (2009) (4)
- Spin-Crossover Effects in Reversible O2 Binding on a Dinuclear Cobalt(II) Complex (2020) (4)
- Comment on ‘‘A theoretical stochastic model for the A+1/2B2→O reaction’’ [J. Chem. Phys. 98, 10017 (1993)] (1994) (3)
- DFT characterization of adsorption and diffusion mechanisms of H, As, S, and Se on the zinc orthotitanate(010) surface (2008) (3)
- Effect of Loading on the Water Stability of the Metal-Organic Framework DMOF-1 [Zn(bdc)(dabco)0.5]. (2022) (3)
- Using First-principles Models to Advance Development of Metal Membranes for High Temperature Hydrogen Purification (2011) (3)
- Towards the directional transport of molecules on surfaces (2017) (3)
- Influence of cluster diffusion on the coarsening of Xe films on Pt(111) (1997) (3)
- IV.A.5c First-Principles Modeling of Hydrogen Storage in Metal Hydride Systems (2011) (3)
- A semi-Lagrangian approach to the shallow water equation (1993) (3)
- Density functional theory calculations of the surface structure of the inverse spinel zinc orthotitanate (2008) (3)
- Transport, Targeting, and Applications of Metallic Functional Nanoparticles for Degradation of DNAPL Chlorinated Organic solvents (2004) (2)
- A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy (2021) (2)
- Curated Collection of More than 20,000 Experimentally Reported One-Dimensional Metal-Organic Frameworks. (2022) (2)
- Equilibrium Phase Diagrams from Ab Initio Thermodynamics (2009) (2)
- In‐situ IR Spectroscopy Study of Reactions of C3 Oxygenates on Heteroatom (Sn, Mo, and W) doped BEA Zeolites and the Effect of Co‐adsorbed Water (2020) (2)
- Investigating energetics of Au8 on graphene/Ru(0001) using a genetic algorithm and density functional theory (2014) (2)
- Kinetics of H2 desorption from crystalline C60 (2005) (2)
- The structure and reactivity of 2-butanol on Pd ( 111 ) (2008) (2)
- Accuracy and Methods beyond “Standard” Calculations (2009) (2)
- Modeling single-component permeation through a zeolite membrane from atomic-scale principles (2000) (2)
- Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials. (2023) (2)
- Preface to special issue on heterogeneous chiral catalysis (2004) (2)
- Gas separation in coal gasification (2006) (2)
- First-Principles Prediction of Ternary Interstitial Hydride Phase Stability in the Th–Zr–H System (2014) (2)
- Metal–Organic Framework Integrating Ionic Framework and Bimetallic Coupling Effect for Highly Efficient Oxygen Evolution Reaction (2022) (2)
- Toward water-gas shift enhancement and carbon capture in gasification environments (2007) (1)
- Nuts and Bolts of DFT Calculations (2009) (1)
- Controlled Demolition and Reconstruction of Imidazolate and Carboxylate MetalOrganic Frameworks by Acid Gas Exposure and Linker Treatment (2021) (1)
- Selective stress-based microcantilever sensors for enhanced surveillance. (2012) (1)
- CO chemisorption on flat and stepped Ni surfaces: A density functional study (2002) (1)
- Trends in Siting of Metals in Heterometallic Nd-Yb Metal-Organic Frameworks and Molecular Crystals. (2022) (1)
- Final Technical Report for DOE Grant DE-FG02-03ER15473 “Molecular Level Design of Heterogeneous Chiral Catalysis” (2007) (1)
- Understanding Macroscopic Diffusion of Adsorbed Molecules in Crystalline Nanoporous Materials via Atomistic Simulations (2006) (1)
- atalytic propane dehydrogenation over In 2 O 3 – Ga 2 O 3 mixed oxides (2015) (1)
- Watching Water, Sodium, and Chloride Passing through a Graphitic Pore (2020) (1)
- Kinetic Model of Acid Gas Induced Defect Propagation in Zeolitic Imidazolate Frameworks. (2022) (1)
- AB INITIO STUDIES OF COKE FORMATION ON NI CATALYSTS DURING METHANE REFORMING (2003) (1)
- Calculating Rates of Chemical Processes Using Transition State Theory (2009) (1)
- Analysis of Energetics and Economics of Sub-ambient Hybrid Post-Combustion CO2 Capture (2021) (1)
- Novel Methods of Tritium Sequestration: High Temperature Gettering and Separation Membrane Materials Discovery for Nuclear Energy Systems (2015) (1)
- Density Functional Theory Studies of Hydrogen Diffusion in CuPd Alloys (2002) (1)
- Point Defects Control Guest Molecule Diffusion in the 1D Pores of Zn(tbip) (2022) (1)
- Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal-organic frameworks. (2022) (1)
- Writing Theory and Modeling Papers for Langmuir: The Good, the Bad, and the Ugly. (2018) (1)
- Rapid Temperature Swing Adsorption using Polymeric/Supported Amine Hollow Fibers (2015) (1)
- Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials (2022) (1)
- Molecular Simulation of Adsorption and Diffusion in Nanoporous Rigid Amorphous Materials (2022) (0)
- Selective Uptake of Ethane/Ethylene Mixtures by UTSA-280 is Driven by Reversibly Coordinated Water Defects (2023) (0)
- Adlayer Coarsening By Dynamic Cluster Coalescence (1996) (0)
- Energy Conversion & Storage - Panel Disuccussion (2018) (0)
- CHAPTER 5:Computing Accurate Net Atomic Charges, Atomic Spin Moments, and Effective Bond Orders in Complex Materials (2013) (0)
- Soaking it all up (2007) (0)
- Combining modeling and experiments to develop metal-organic framework materials for efficient adsorption- And membrane-based chemical separations (2010) (0)
- Smart Materials for Highly Complex Optical Tags with Environmental Response. (2021) (0)
- Oral Presentation Session IV Determination of Representative Surface Structure and Active Sites of Mo2C Catalysts for Alkali-promoted Alcohol Synthesis (2013) (0)
- Understanding and Enhancing Hydrogen Diffusion in MgH$_{2}$ and NaMgH$_{3}$ (2009) (0)
- NIRT-functional carbon nanotube membranes (2009) (0)
- A Membrane Contactor Enabling Energy-Efficient CO2 Capture from Point Sources with Deep Eutectic Solvents (2023) (0)
- Quantum Chemistry for Surface Segregation in Metal Alloys (2006) (0)
- Writing for Fun, Profit and Career Advancement (2021) (0)
- Ab Initio Molecular Dynamics (2009) (0)
- New Data Sharing Requirements for AIChE Journal Authors (2023) (0)
- Adapting UFF4MOF for Heterometallic Rare-Earth Metal-Organic Frameworks. (2022) (0)
- Ab Initio Screening of Ternary Alloys for Hydrogen Purification (2007) (0)
- Investigation of Hydrogen Storage Materials by Atomistic Simulations (2006) (0)
- The 7 Habits of Highly Ineffective Researchers (2014) (0)
- Success and Creativity in Scientific Research (2021) (0)
- Deep Work, Shallow Work and Frippery (2018) (0)
- Final report for DE-FG02-05ER15717 (2007) (0)
- GOALI: Multicomponent Molecular Transport in Nanoporous Materials (2012) (0)
- Publisher Correction: Adsorption space for microporous polymers with diverse adsorbate species (2021) (0)
- Computational design of novel sorbent materials for IGCC H2S removal and process intensification (2007) (0)
- Oral Presentation Session IV Determination of Representative Surface Structure and Active Sites of Mo2C Catalysts for Alkali-promoted Alcohol Synthesis (2013) (0)
- First Principles Studies of Ultra-thin Pt Films on Chiral SrTiO3 Surfaces (2002) (0)
- Importance of Flexibility in Simulating Gas Diffusion through Metal-Organic Frameworks. (2013) (0)
- Using First-Principles Calculations to Describe Amorphous Metal Films for Hydrogen Purification (2009) (0)
- Discrepancy quantification between experimental and simulated data of CO2 adsorption isotherm using hierarchical Bayesian estimation (2022) (0)
- 1 Structure and Binding Site of Acetate on Pd ( 111 ) Determined Using Density Functional Theory and Low Energy Electron Diffraction (2005) (0)
- Lattice Model Simulation of Hydrogen Effect on Palladium Gold Alloys Used as Purification Metal Membranes (2012) (0)
- Strong degradation of polycarbonate and polystyrene by the CO 2 capture solvent diethyl sebacate (2023) (0)
- How To Give A Truly Bad Talk (2016) (0)
- Density Functional Screening of Metal Hydride Reactions (2008) (0)
- New experimental studies on Mg(BH4)2 and other borohydrides (poster) (2010) (0)
- Preface to special issue of catalysis today on modeling catalysis (2005) (0)
- High-Performance Sorbents for Carbon Dioxide Capture from Air (2013) (0)
- Identifying High-Performance Metal–Organic Frameworks for Low-Temperature Oxygen Recovery from Helium by Computational Screening (2023) (0)
- The Secrets of Memorably Bad Presentations (2021) (0)
- THE EFFECT OF PORE DIMENSION OF ZEOLITES ON THE SEPARATION OF GAS MIXTURES (2010) (0)
- Unblocking a rigid purine MOF for kinetic separation of xylenes. (2022) (0)
- Kinetics of H 2 desorption from crystalline C 60 (2005) (0)
- A Simple and Practical Theoretical Model for Interpreting Binary Azeotropes (2021) (0)
- IDENTIFYING CO 2 DISSOCIATION PATHWAYS ON STEPPED AND KINKED COPPER SURFACES USING FIRST PRINCIPLES CALCULATIONS (2012) (0)
- Experimental and Computational Evaluation of the H2 Transport Properties of Relevant Membrane Metals and Corrosion Scales (2007) (0)
- The Seven Habits of Highly Ineffective Researchers (2021) (0)
- Experimental and theoretical studies of novel hydrogen diffuson in fullerite C_60 (2004) (0)
- How to Win the Nobel Prize and Change the World (2013) (0)
- Development of Porous Crystalline Materials for Selective Binding of O2 from Air (2022) (0)
- Theoretical Pathway toward Improved Reverse Osmosis Membrane Selectivity for Neutral Solutes: Inspiration from Gas Separations (2022) (0)
- How to Become an Overnight Success (2021) (0)
- Assessment of Acid Gas Adsorption Selectivities in MIL-125-NH2 (2022) (0)
- First‐Principles Prediction of New Complex Transition Metal Hydrides for High Temperature Applications. (2015) (0)
- Kinetics of hydrogen transport in metal hydrides, crystalline alloys, and amorphous metals (2011) (0)
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