Theoretical investigation of solvent effects on the selective hydrogenation of furfural over Pt(111)

Catalytic transfer hydrogenation of furfural to furfuryl alcohol over Fe3O4 modified Ru/Carbon nanotubes catalysts

(2019) Feng Li et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Silica of varied pore sizes as supports of copper catalysts for hydrogenation of furfural and phenolics: Impacts of steric hindrance

(2019) Zhenjie Yu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Electrochemical Deposition: An Advanced Approach for Templated Synthesis of Nanoporous Metal Architectures

(2018) Cuiling Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

Emerging Pt-based electrocatalysts with highly open nanoarchitectures for boosting oxygen reduction reaction

(2018) Cuiling Li et al.   Nano Today

Mesoporous Metallic Iridium Nanosheets

(2018) Bo Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical insights into the sites and mechanisms for base catalyzed esterification and aldol condensation reactions over Cu

(2017) Matthew Neurock et al.   FARADAY DISCUSSIONS

Theoretical study of solvent effects on the decomposition of formic acid over a Co(111) surface

(2017) Xinbao Li et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Adhesion mechanism of bisphenol A diglycidyl ether (BADGE) on an α-Fe 2 O 3 (0001) surface

(2017) Ji Hye Lee et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Solvation Effects on Methanol Decomposition on Pd(111), Pt(111), and Ru(0001)

(2017) Miquel Garcia-Ratés et al.   Journal of Physical Chemistry C

Doped Amorphous Ti Oxides To Deoptimize Oxygen Reduction Reaction Catalysis

(2017) Mitchell C. Groenenboom et al.   Journal of Physical Chemistry C

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

(2017) Joseph A. Gauthier et al.   Journal of Physical Chemistry C

Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods

(2017) Corinne M. Gray et al.   MOLECULAR SIMULATION

Differentiation of the C–O and C–C bond scission mechanisms of 1-hexadecanol on Pt(111) and Ru(0001): a first principles analysis

(2017) Meng-Ru Li et al.   Catalysis Science & Technology

Theoretical insights into the sites and mechanisms for base catalyzed esterification and aldol condensation reactions over Cu

(2017) Matthew Neurock et al.   FARADAY DISCUSSIONS

Computational investigation of CO2 electroreduction on tin oxide and predictions of Ti, V, Nb and Zr dopants for improved catalysis

(2017) Karthikeyan Saravanan et al.   Journal of Materials Chemistry A

Highly selective hydrogenation of furfural over supported Pt nanoparticles under mild conditions

(2016) Martin J. Taylor et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Selective hydrogenation of furfural to tetrahydrofurfuryl alcohol over Ni/CNTs and bimetallic Cu Ni/CNTs catalysts

(2016) Lujie Liu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts

(2016) Stephan N. Steinmann et al.   JOURNAL OF CATALYSIS

Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(1 1 1) catalyst model

(2016) Sina Behtash et al.   JOURNAL OF CATALYSIS

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

(2016) Stephan N. Steinmann et al.   Journal of Physical Chemistry C

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

(2016) Jason D. Goodpaster et al.   Journal of Physical Chemistry Letters

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

(2016) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of oxygen coverage, catalyst size, and core composition on Pt-alloy core–shell nanoparticles for oxygen reduction reaction

(2016) Supareak Praserthdam et al.   Catalysis Science & Technology

Solvent effects in catalysis: rational improvements of catalysts via manipulation of solvent interactions

(2016) Paul J. Dyson et al.   Catalysis Science & Technology

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

(2016) Taehun Lee et al.   Journal of Materials Chemistry A

Mechanistic insights into the structure-dependent selectivity of catalytic furfural conversion on platinum catalysts

(2015) Qiu-Xia Cai et al.   AICHE JOURNAL

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

(2015) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-Principles Study of Structure Sensitivity of Ethylene Glycol Conversion on Platinum

(2015) Xiang-Kui Gu et al.   ACS Catalysis

Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

(2014) Carine Michel et al.   CHEMICAL COMMUNICATIONS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces

(2014) Muhammad Faheem et al.   Journal of Chemical Theory and Computation

First-Principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase

(2014) Yeohoon Yoon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

(2013) Deniz Gunceler et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

New Implicit Solvation Scheme for Solid Surfaces

(2012) Muhammad Faheem et al.   Journal of Physical Chemistry C

High Structure Sensitivity of Vapor-Phase Furfural Decarbonylation/Hydrogenation Reaction Network as a Function of Size and Shape of Pt Nanoparticles

(2012) Vladimir V. Pushkarev et al.   NANO LETTERS

Hydrodeoxygenation of Furfural Over Supported Metal Catalysts: A Comparative Study of Cu, Pd and Ni

(2011) Surapas Sitthisa et al.   CATALYSIS LETTERS

Production of hydrogen through the coupling of dehydrogenation and hydrogenation for the synthesis of cyclohexanone and furfuryl alcohol over different promoters supported on Cu–MgO catalysts

(2011) Bhari Mallanna Nagaraja et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Conversion of furfural and 2-methylpentanal on Pd/SiO2 and Pd–Cu/SiO2 catalysts

(2011) Surapas Sitthisa et al.   JOURNAL OF CATALYSIS

Automatic analysis of computed catalytic cycles

(2010) Andreas Uhe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A study of furfural decarbonylation on K-doped Pd/Al2O3 catalysts

(2010) Wei Zhang et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis

(2010) B. N. Zope et al.   SCIENCE

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Catalytic Hydroprocessing of Chemical Models for Bio-oil

(2008) Douglas C. Elliott et al.   ENERGY & FUELS

Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration

(2008) Sebastian Kozuch et al.   JOURNAL OF PHYSICAL CHEMISTRY A