Found 71 results
Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods. The Journal of Physical Chemistry C. 124(19):10550-10560
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2020. Phase Selection and Structure of Low-Defect-Density γ-Al2O3 Created by Epitaxial Crystallization of Amorphous Al2O3. ACS Applied Materials & Interfaces. 12(51):57598-57608
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2020. Stable and selective electrosynthesis of hydrogen peroxide and the electro-Fenton process on CoSe2 polymorph catalysts. Energy & Environmental Science. 13(11):4189-4203
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2020. Comment on “Solubilities of ammonia in basic imidazolium ionic liquids” [Fluid Phase Equilib. 297 (2010) 34–39]. Fluid Phase Equilibria. 492:78-79.
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2019. Electrocatalytic Production of H2O2 by Selective Oxygen Reduction Using Earth-Abundant Cobalt Pyrite (CoS2). ACS Catalysis. ASAP
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2019. Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF. Journal of Physical Chemistry A. ASAP
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2019. Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions. Journal of Physical Chemistry B. ASAP
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2019. Micki: A python-based object-oriented microkinetic modeling code. Journal of Chemical Physics. 151
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2019. Modeling the Nucleation of Weak Electrolytes via Hybrid GCMC/MD Simulation. J. Chem. Theor. Comp.. ASAP
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2019. Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks. Journal of Physical Chemistry C. 123(11):6655-6666.
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2019. Crystallographic Facet Dependence of the Hydrogen Evolution Reaction on CoPS: Theory and Experiments. ACS Catalysis. 8(2):1143-1152.
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2018. In Situ, Time-Resolved, and Mechanistic Studies of Metal–Organic Framework Nucleation and Growth. Chemical Reviews. 118(7):10.1021/acs.jpca.8b12311.
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2018. Influence of Hydrogen Sulfide Exposure on the Transport and Structural Properties of the Metal–Organic Framework ZIF-8. J. Phys. Chem. C. 122(13):7278-7287.
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2018. Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations. J. Phys. Chem. C. 122(8):4339-4348.
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2018. Mechanistic insights into solution-phase oxidative esterification of primary alcohols on Pd(111) from first-principles microkinetic modeling. ACS Catalysis. 8(1):272-282.
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2018. New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy. J. Chem. Theory Comput.. 14(2):739-758.
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2018. Tuning Mixed Nickel Iron Phosphosulfide Nanosheet Electrocatalysts for Enhanced Hydrogen and Oxygen Evolution. ACS Catalysis. 7(12):8549-8557.
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2017. Ab Initio Force Fields for Imidazolium-Based Ionic Liquids. J. Phys. Chem. B. 120(28):7024-7036.
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2016. Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields. J. Chem. Theory Comput. 12(8):3851-3870.
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2016. Clarithromycin and Tetracycline Binding to Soil Humic Acid in the Absence and Presence of Calcium. Environmental Science Technology. 50(18):9933-9942.
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2016. Computational Characterization of Defects in Metal–Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8. The Journal of Physical Chemistry Letters. 7:459-464.
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2016. Conformational and Dynamic Properties of Poly(ethylene oxide) in an Ionic Liquid: Development and Implementation of a First-Principles Force Field. Journal of Physical Chemistry B. 120(1):231-243.
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2016. First Principles United Atom Force Field for the Ionic Liquid [BMIM][BF4] : An Alternative to Charge Scaling. J. Phys. Chem B. 120(14):3560-3568.
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2016. Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory. Annual Review of Physical Chemistry. 67:467-488.
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2016. Decoupling the electronic, geometric and interfacial contributions to support effects in heterogeneous catalysis. Molecular Simulation. 41(1-3):123-133.
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