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A Coupled Density Functional Theory–Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3
ACS Sustainable Chem. Eng. 2018, 6 (12), 16169-16178, DOI: 10.1021/acssuschemeng.8b02933.
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Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study
GO TO OPEN ACCESS J. Phys. Chem. C 2018, 122 (44), 25339–25348, DOI: 10.1021/acs.jpcc.8b06880.
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Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper
GO TO OPEN ACCESS J. Phys. Chem. Lett. 2018, 9 (24), 7153-7159, DOI: 10.1021/acs.jpclett.8b03212. -
Initial Stages in the Formation of Nickel Phosphides
J. Phys. Chem. B, 2018, 122 (2), 672–678, DOI: 10.1021/acs.jpcb.7b06020.
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Mechanism of Ethylene Oxychlorination on Ceria
ACS Catal. 2018, 8 (4), 2651–2663, DOI: 10.1021/acscatal.7b04431.
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Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide
J. Catal. 2018, 361, 313-321, DOI: 10.1016/j.jcat.2018.03.014.
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Chirality, Rigidity, and Conjugation: A First-Principles Study of the Key Molecular Aspects of Lignin Depolymerization on Ni-Based Catalysts
ACS Catal. 2018, 8 (5), 4230–4240, DOI: 10.1021/acscatal.8b00067.
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Evidence of radical chemistry in catalytic methane oxybromination
Nat. Catal. 2018, 1, 363–370, DOI: 10.1038/s41929-018-0071-z. -
One Oxygen Vacancy, Two Charge States: Characterization of Reduced alpha-MoO3(010) through Theoretical Methods
J. Phys. Chem. Lett. 2018, 9 (10), 2568–2573, DOI: 10.1021/acs.jpclett.8b00536.
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Creating Cavities at Palladium–Phosphine Interfaces for Enhanced Selectivity in Heterogeneous Biomass Conversion
ACS Catal. 2018, 8 (7), 6138–6145, DOI: 10.1021/acscatal.8b01302.
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Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films
Phys. Chem. Chem. Phys. 2018, 20, 1524-1530, DOI: 10.1039/C7CP07276G.
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Visible and near-infrared organic photosensitizers comprising isoindigo derivatives as chromophores: synthesis, optoelectronic properties and factors limiting their efficiency in dye solar cells
J. Mater. Chem. A 2018, 6, 10074-10084, DOI: 10.1039/C8TA01826J.
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The role of computational results databases in accelerating the discovery of catalysts
Nat. Catal. 2018, 809–810, DOI: 10.1038/s41929-018-0176-4. -
Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds
GO TO OPEN ACCESS Natl. Sci. Rev. 2018, 5 (5), 642-652, DOI: 10.1093/nsr/nwy048.
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Selective ensembles in supported palladium sulfide nanoparticles for alkyne semi-hydrogenation
GO TO OPEN ACCESS Nat. Commun 2018, 2634, DOI: 10.1038/s41467-018-05052-4.
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A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling
Nature Nanotechnology 2018, 13, 702–707, DOI: 10.1038/s41565-018-0167-2.*Highlighted in C&EN
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Accessing Frustrated Lewis Pair Chemistry through Robust Gold@N-Doped Carbon for Selective Hydrogenation of Alkynes
ACS Catal. 2018, 8, 3516-3524, DOI: 10.1021/acscatal.8b00806.
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Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
GO TO OPEN ACCESS Nat. Commun. 2018, 9, 526, DOI: 10.1038/s41467-018-02884-y.* Highlighted in Chemistry Views.
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Shape Control in Gold Nanoparticles by N-Containing Ligands: Insights from Density Functional Theory and Wulff Constructions
Top. Catal. 2018, 61 (5-6), 412-418, DOI: 10.1007/s11244-017-0880-3.