Synthesis of Transportation Fuels from Biomass: Chemistry, Catalysts, and Engineering
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journal
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September 2006 |
Catalytic Production of Liquid Fuels from Biomass‐Derived Oxygenated Hydrocarbons: Catalytic Coupling at Multiple Length Scales
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September 2009 |
Aldol condensation of acetone/acetone d6 over magnesium oxide and lanthanum oxide
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June 1988 |
Acetone condensation and selective hydrogenation to MIBK on Pd and Pt hydrotalcite-derived MgAl mixed oxide catalysts
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November 2005 |
The production of methyl vinyl ketone by the vapor-phase aldol condensation between formaldehyde and acetone
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July 1987 |
Key Roles of Lewis Acid–Base Pairs on Zn x Zr y O z in Direct Ethanol/Acetone to Isobutene Conversion
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December 2015 |
Role of surface intermediates in the deactivation of Mg Zr mixed oxides in acetone self-condensation: A combined DRIFT and ex situ characterization approach
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September 2015 |
Entropy-Driven High Reactivity of Formaldehyde in Nucleophilic Attack by Enolates on Oxide Surfaces
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January 2018 |
Condensation and esterification reactions of alkanals, alkanones, and alkanols on TiO2: Elementary steps, site requirements, and synergistic effects of bifunctional strategies
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journal
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August 2016 |
Substituent Effects and Molecular Descriptors of Reactivity in Condensation and Esterification Reactions of Oxygenates on Acid–Base Pairs at TiO 2 and ZrO 2 Surfaces
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journal
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September 2016 |
Aldol Condensation Reaction between Formaldehyde and Acetone over Heat-Treated Synthetic Hydrotalcite and Hydrotalcite-Like Compounds
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March 1988 |
Single-reactor process for sequential aldol-condensation and hydrogenation of biomass-derived compounds in water
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June 2006 |
Activation of Mg–Al Hydrotalcite Catalysts for Aldol Condensation Reactions
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January 1998 |
Solid Lewis Acids Catalyze the Carbon–Carbon Coupling between Carbohydrates and Formaldehyde
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January 2015 |
First-Principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase
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July 2014 |
Aldol Condensation of Cyclopentanone on Hydrophobized MgO. Promotional Role of Water and Changes in the Rate-Limiting Step upon Organosilane Functionalization
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February 2019 |
Catalytic Proton Dynamics at the Water/Solid Interface of Ceria-Supported Pt Clusters
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August 2016 |
Proton Migration on Hydrated Surface of Cubic ZrO 2 : Ab initio Molecular Dynamics Simulation
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December 2015 |
Diffusion and reaction pathways of water near fully hydrated TiO 2 surfaces from ab initio molecular dynamics
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July 2017 |
Water Dissociates at the Aqueous Interface with Reduced Anatase TiO 2 (101)
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May 2018 |
The Effect of Water on the CO Oxidation on Ag(111) and Au(111) Surfaces: A First-Principle Study
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October 2008 |
Aqueous-Phase Acetic Acid Ketonization over Monoclinic Zirconia
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December 2017 |
A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111)
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September 2001 |
Molecular-Level Details about Liquid H 2 O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics
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journal
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June 2015 |
DFT study of stabilization effects on N-doped graphene for ORR catalysis
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August 2018 |
Mechanistic Effects of Water on the Fe-Catalyzed Hydrodeoxygenation of Phenol. The Role of Brønsted Acid Sites
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journal
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January 2018 |
First-principles study of the role of solvent in the dissociation of water over a Pt-Ru alloy
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August 2003 |
The promotional role of water in heterogeneous catalysis: mechanism insights from computational modeling: The promotional role of water in heterogeneous catalysis
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June 2016 |
Mechanistic insights into aqueous phase propanol dehydration in H-ZSM-5 zeolite
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October 2016 |
Insight into methanol synthesis from CO2 hydrogenation on Cu(111): Complex reaction network and the effects of H2O
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July 2011 |
Comparative study of dehydrogenation of methanol at Pt(111)/water and Pt(111)/vacuum interfaces
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August 2003 |
The role of water in the initial steps of methanol oxidation on Pt(111)
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December 2005 |
Aldol condensation reactions of acetone and formaldehyde over vanadium phosphate catalysts: Comments on the acid–base properties
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January 2002 |
Formaldehyde Encapsulated in Zeolite: A Long-Lived, Highly Activated One-Carbon Electrophile to Carbonyl-Ene Reactions
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March 2004 |
Catalysis by Coke Deposits: Synthesis of Isoprene over Solid Catalysts
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October 2013 |
Catalysis by Coke Deposits: Synthesis of Isoprene over Solid Catalysts
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October 2013 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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April 2005 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Separable dual-space Gaussian pseudopotentials
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July 1996 |
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
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August 1998 |
All-electron ab-initio molecular dynamics
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January 2000 |
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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journal
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September 2007 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
A unified formulation of the constant temperature molecular dynamics methods
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July 1984 |
Canonical sampling through velocity rescaling
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January 2007 |
Reaction path analysis for 1-butanol dehydration in H-ZSM-5 zeolite: Ab initio and microkinetic modeling
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October 2015 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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December 2000 |
Reversible work transition state theory: application to dissociative adsorption of hydrogen
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February 1995 |
Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces
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June 2016 |
Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase
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October 2003 |
Structure of a Water Monolayer on the Anatase Surface
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July 2014 |