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Reaction Progress Kinetic Analysis: A Powerful Methodology for Mechanistic Studies of Complex Catalytic Reactions
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journal
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July 2005 |
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Multielectron, Multistep Molecular Catalysis of Electrochemical Reactions: Benchmarking of Homogeneous Catalysts
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journal
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June 2014 |
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Benchmarking the Stability of Oxygen Evolution Reaction Catalysts: The Importance of Monitoring Mass Losses
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journal
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October 2014 |
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Experimental Aspects in Benchmarking of the Electrocatalytic Activity
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journal
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November 2014 |
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A balanced procedure for the treatment of cluster-ligand interactions on gold phosphine systems in catalysis
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journal
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March 2014 |
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Temperature-Programmed Desorption of Hydrogen from Platinum Particles on γ-Al2O3: Evidence of Platinum-Catalyzed Dehydroxylation of γ-Al2O3
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journal
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July 1999 |
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Finding the Rate-Determining Step in a Mechanism
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journal
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December 2001 |
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Gold reference catalysts
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journal
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March 2003 |
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Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
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journal
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January 2012 |
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On the Stability and Recyclability of Supported Metal–Ligand Complex Catalysts: Myths, Misconceptions and Critical Research Needs
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journal
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May 2010 |
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Analysis of Catalyst Surface Structure by Physical Sorption
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book
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January 2013 |
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Activity benchmarks and requirements for Pt, Pt-alloy, and non-Pt oxygen reduction catalysts for PEMFCs
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journal
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March 2005 |
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A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
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journal
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October 2015 |
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Striving for Reproducible Science
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journal
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November 2015 |
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How Benchmarking in Science Can Lead to a Reversal of Priorities
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journal
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February 2015 |
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Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3 d Transition Metals?
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journal
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April 2015 |
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Toward a Database of Chemically Accurate Barrier Heights for Reactions of Molecules with Metal Surfaces
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journal
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September 2015 |
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Editorial: Introducing Tutorials
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journal
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July 2015 |
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Examples of Effective Data Sharing in Scientific Publishing
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journal
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May 2015 |
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Electron Microscopy of Solid Catalysts—Transforming from a Challenge to a Toolbox
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journal
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March 2015 |
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Recent Advances in Asymmetric Catalytic Metal Carbene Transformations
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journal
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April 1998 |
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Selectivity in Propene Polymerization with Metallocene Catalysts
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journal
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April 2000 |
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“Turning Over” Definitions in Catalytic Cycles
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journal
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November 2012 |
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Comment on “‘Turning Over’ Definitions in Catalytic Cycles”
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journal
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February 2013 |
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Catalysts under Controlled Atmospheres in the Transmission Electron Microscope
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journal
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April 2014 |
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Preparing Your Manuscript for Submission to ACS Catalysis
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journal
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July 2014 |
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Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
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journal
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October 2011 |
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Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
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journal
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October 2011 |
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Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals
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journal
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August 2012 |
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Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods
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journal
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January 2009 |
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“Mindless” DFT Benchmarking
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journal
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March 2009 |
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Experimental criterion for the absence of artifacts in the measurement of rates of heterogeneous catalytic reactions
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journal
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November 1982 |
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Water-Catalyzed Activation of H 2 O 2 by Methyltrioxorhenium: A Combined Computational–Experimental Study
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journal
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November 2013 |
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Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction
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journal
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October 2013 |
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Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices
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journal
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March 2015 |
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A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis–Hillman Reactions. The Importance of Experimental Observations
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journal
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March 2015 |
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Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates
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journal
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June 2009 |
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Benchmarking of Homogeneous Electrocatalysts: Overpotential, Turnover Frequency, Limiting Turnover Number
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journal
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April 2015 |
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Rate-Enhancing Roles of Water Molecules in Methyltrioxorhenium-Catalyzed Olefin Epoxidation by Hydrogen Peroxide
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journal
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July 2015 |
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Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins
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journal
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December 2015 |
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A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods: The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries
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journal
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December 2003 |
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Homogeneous Ni Catalysts for H 2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree−Fock Correlated Wave-Function Theory
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journal
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December 2010 |
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Quantitative Assay for the Direct Comparison of Platinum Catalysts in Benzene H/D Exchange
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journal
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September 2009 |
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Raise standards for preclinical cancer research
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journal
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March 2012 |
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Towards the computational design of solid catalysts
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journal
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April 2009 |
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Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers
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journal
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April 2015 |
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Enhancing reproducibility
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journal
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April 2013 |
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Believe it or not: how much can we rely on published data on potential drug targets?
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journal
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August 2011 |
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Toward the rational benchmarking of homogeneous H 2 -evolving catalysts
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journal
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January 2014 |
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Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods
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journal
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January 2015 |
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Origin of highly active metal–organic framework catalysts: defects? Defects!
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journal
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January 2016 |
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Highly active metallocene catalysts for olefin polymerization
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journal
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January 1998 |
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Continuous flow organometallic catalysis: new wind in old sails
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journal
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January 2011 |
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On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
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journal
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November 2007 |
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Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis
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journal
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April 2010 |
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Density functional theory in surface chemistry and catalysis
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journal
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January 2011 |
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Using scaling relations to understand trends in the catalytic activity of transition metals
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journal
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January 2008 |
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Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes
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journal
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August 2013 |
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An invitation to reproducible computational research
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journal
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June 2010 |
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Au N clusters ( N = 1 -- 6 ) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies
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journal
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April 2012 |
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Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of Mg M O x
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journal
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September 2013 |
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Making scientific computations reproducible
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journal
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January 2000 |
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Using benchmarking to advance research: a challenge to software engineering
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conference
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January 2003 |
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Activity of CeOx and TiOx Nanoparticles Grown on Au(111) in the Water-Gas Shift Reaction
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journal
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December 2007 |
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Control of Metal Nanocrystal Size Reveals Metal-Support Interface Role for Ceria Catalysts
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journal
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July 2013 |
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Promoting an open research culture
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journal
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June 2015 |
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Self-correction in science at work
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journal
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June 2015 |
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Estimating the reproducibility of psychological science
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journal
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August 2015 |
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Solving reproducibility
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journal
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June 2015 |
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The Open Knowledge Foundation: Open Data Means Better Science
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journal
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December 2011 |
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The Economics of Reproducibility in Preclinical Research
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journal
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June 2015 |
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Why Most Published Research Findings Are False
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journal
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August 2005 |
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Sharing Detailed Research Data Is Associated with Increased Citation Rate
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journal
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March 2007 |
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Priming Intelligent Behavior: An Elusive Phenomenon
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journal
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April 2013 |
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What Drives Academic Data Sharing?
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journal
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February 2015 |
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A Standard Platinum/Silica Catalyst
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journal
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October 1985 |
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Bringing Digital Science Deep Inside the Scientific Article: the Elsevier Article of the Future Project
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journal
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April 2014 |