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|
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|
May 2017 |
Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity
|
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|
October 2013 |
Mechanism and Site Requirements of Thiophene Hydrodesulfurization Catalyzed by Supported Pt Clusters
|
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April 2011 |
Kinetic study of the conversion of 2-methoxyphenol over supported Re catalysts: Sulfide and oxide state
|
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September 2015 |
Mechanisms of Pyrrole Hydrogenation on Ru(0001) and Hydrogen Molybdenum Bronze Surfaces
|
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September 2015 |
The hydrogenation of cyclopropane on hydrogen-covered metal powders II. Cyclopropane hydrogenation and alkane hydrocracking on iron, ruthenium and osmium
|
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April 1973 |
Hydrogenation and Ring Opening of Aromatic and Naphthenic Hydrocarbons Over Noble Metal (Ir, Pt, Rh)/Al2O3 Catalysts
|
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March 2012 |
On the Role of β Hydrogen Atoms in the Hydrodenitrogenation of 2-Methylpyridine and 2-Methylpiperidine
|
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March 2002 |
Threshold ion-pair production spectroscopy (TIPPS) of H2 and D2
|
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January 2000 |
Mechanisms of the H2-hydrogenation and transfer hydrogenation of polar bonds catalyzed by ruthenium hydride complexes
|
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December 2004 |
Realistic Modeling of Ruthenium-Catalyzed Transfer Hydrogenation
|
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March 2007 |
Dihydrogen Thiolate vs Hydride Thiol: Reactivity of the Series of Complexes MH(CO)(L)(PPh 3 ) 2 (M = Ru, Os; L = Pyridine-2-thiolate, Quinoline-8-thiolate) with Acid. X-ray Structure Determination of [Os(CO)(μ 2 -Spy)(SpyH)(PPh 3 )] 2 [BF 4 ] 2
|
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October 1996 |
Vibrational and Thermodynamic Properties of H 2 Adsorbed on MgO in the 300−20 K Interval
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October 2004 |
First Principles Study of Low Miller Index RuS 2 Surfaces in Hydrotreating Conditions
|
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August 2009 |
Role of Dissociation of Phenol in Its Selective Hydrogenation on Pt(111) and Pd(111)
|
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February 2015 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
|
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December 2000 |
Hydrocracking of n-butylbenzene, sec-butylbenzene and benzene with palladium on silica-alumina catalysts
|
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March 1975 |
Theory of Carbon-Sulfur Bond Activation by Small Metal Sulfide Particles
|
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May 1994 |
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update
|
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May 1998 |
Heterogeneous Catalytic Transfer Hydrogenation as an Effective Pathway in Biomass Upgrading
|
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January 2016 |
Adsorption and hydrogenation of pyridine and pyrrole on NiMoS: an ab initio density-functional theory study
|
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April 2005 |
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 Family of Active Iridium Catalysts for Transfer Hydrogenation of Ketones
|
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August 2006 |
Gas-phase hydride affinities of neutral molecules
|
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November 2006 |
Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal
|
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January 2012 |
Mechanism of the Hydrogenation of Ketones Catalyzed by trans- Dihydrido(diamine)ruthenium(II) Complexes †
|
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December 2002 |
Thiophene hydrodesulfurization catalysis on supported Ru clusters: Mechanism and site requirements for hydrogenation and desulfurization pathways
|
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July 2010 |
Catalytic pathways and mechanistic consequences of water during vapor phase hydrogenation of butanal on Ru/SiO2
|
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February 2021 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
|
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|
July 1996 |
Hydrotreatment of pyrolysis bio-oil: A review
|
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|
December 2019 |
Kinetics of hydrogenation on supported and bulk nickel-tungsten sulfide catalysts
|
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|
November 1971 |
Molecular insights into the hydrodenitrogenation mechanism of pyridine over Pt/γ-Al2O3 catalysts
|
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|
November 2020 |
Second row transition metal sulfides for the hydrotreatment of coal-derived naphtha I. Catalyst preparation, characterization and comparison of rate of simultaneous removal of total sulfur, nitrogen and oxygen
|
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|
March 1997 |
Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO 2 for the Direct Conversion of m -Cresol to Toluene
|
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July 2017 |
Theoretical investigation of the reaction mechanism of the hydrodeoxygenation of guaiacol over a Ru(0 0 0 1) model surface
|
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January 2015 |
Kinetic Modeling of the Effect of H 2 S and of NH 3 on Toluene Hydrogenation in the Presence of a NiMo/Al 2 O 3 Hydrotreating Catalyst. Discrimination between Homolytic and Heterolytic Models
|
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|
November 2001 |
Hydrogenating properties of unsupported transition metal sulphides
|
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|
December 1989 |
Adsorption of guaiacol on Fe (110) and Pd (111) from first principles
|
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|
June 2016 |
A Study on the Mechanism for H 2 Dissociation on Au/TiO 2 Catalysts
|
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|
January 2014 |
Size- and support-dependent silver cluster catalysis for chemoselective hydrogenation of nitroaromatics
|
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|
March 2010 |
Transition-State Enthalpy and Entropy Effects on Reactivity and Selectivity in Hydrogenolysis of n -Alkanes
|
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November 2013 |
Mechanism and site requirements for thiophene hydrodesulfurization on supported Re domains in metal or sulfide form
|
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December 2018 |
Thiophene adsorption and decomposition on clean and sulfur precovered Ru(0001)
|
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August 1989 |
HDS and HDN on SBA-supported RuS2 catalysts promoted by Pt and Ir
|
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September 2013 |
First-Principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase
|
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July 2014 |
Pyridine on Ru(001): Thermal evolution
|
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March 1990 |
The .alpha. vs. .beta. protonation of pyrrole and indole
|
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|
January 1984 |
Inertia and driving force of chemical reactions
|
journal
|
January 1938 |
Mechanism of Asymmetric Hydrogenation of Ketones Catalyzed by BINAP/1,2-Diamine−Ruthenium(II) Complexes
|
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|
November 2003 |
Theoretical Investigation of the Reaction Mechanism of the Guaiacol Hydrogenation over a Pt(111) Catalyst
|
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|
March 2015 |
Hydrodenitrogenation Catalysis
|
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|
February 1988 |
Catalytic consequences of hydrogen addition events and solvent-adsorbate interactions during guaiacol-H2 reactions at the H2O-Ru(0 0 0 1) interface
|
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March 2021 |
Catalytic hydrogenation of benzene to cyclohexene on Ru(0001) from density functional theory investigations☆
|
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February 2011 |
Adsorption of pyridine on RU(001): a study by high resolution electron energy loss spectroscopy
|
journal
|
January 1987 |
Further considerations on the thermodynamics of chemical equilibria and reaction rates
|
journal
|
January 1936 |
A fast and robust algorithm for Bader decomposition of charge density
|
journal
|
June 2006 |
Periodic ab initio study of the hydrogenated rutile TiO2(110) surface
|
journal
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January 2002 |
Asymmetric Transfer Hydrogenation of Imines
|
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January 1996 |
A density functional theory study of HCN hydrogenation to methylamine on Co(111)
|
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May 2007 |
Kinetic Significance of Proton–Electron Transfer during Condensed Phase Reduction of Carbonyls on Transition Metal Clusters
|
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January 2019 |
The Mechanism of Efficient Asymmetric Transfer Hydrogenation of Acetophenone Using an Iron(II) Complex Containing an ( S , S )-Ph 2 PCH 2 CH═NCHPhCHPhN═CHCH 2 PPh 2 Ligand: Partial Ligand Reduction Is the Key
|
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|
July 2012 |
Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis
|
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|
December 2009 |
The proton affinities of saturated and unsaturated heterocyclic molecules
|
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|
March 2006 |
The theory of reactions involving proton transfers
|
journal
|
April 1936 |
Thiophene adsorption on clean and sulfur precovered Ru(0001)
|
journal
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January 1989 |
Guaiacol Hydrodeoxygenation Mechanism on Pt(111): Insights from Density Functional Theory and Linear Free Energy Relations
|
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December 2014 |
Vibronic structure of alkoxy radicals via photoelectron spectroscopy
|
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January 2000 |
Mechanistic Role of the Proton–Hydride Pair in Heteroarene Catalytic Hydrogenation
|
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|
September 2019 |
Enthalpies of Formation, Bond Dissociation Energies, and Molecular Structures of the n -Aldehydes (Acetaldehyde, Propanal, Butanal, Pentanal, Hexanal, and Heptanal) and Their Radicals
|
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December 2006 |
Correlating C═C, C═O, and C═N Hydrogenation Activity with Hydrogen Binding Energies on Ni–Fe Bimetallic Catalysts
|
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July 2020 |
Hydrido thiolato and thiolato complexes of ruthenium(II) carbonyl phosphines
|
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|
November 1991 |
Ketone Hydrogenation with Iridium Complexes with “non N–H” Ligands: The Key Role of the Strong Base
|
journal
|
June 2015 |
The NIST Chemistry WebBook: A Chemical Data Resource on the Internet †
|
journal
|
September 2001 |
A DFT study of furan hydrogenation and ring opening on Pd(111)
|
journal
|
January 2014 |
Structure, stability and activity of RuS2 supported on alumina
|
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November 2008 |
Activation of Molecular Hydrogen over a Binuclear Complex with Rh 2 S 2 Core: DFT Calculations and NMR Mechanistic Studies
|
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September 2004 |
Hydrodeoxygenation of Guaiacol over Ru(0001): A DFT Study
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October 2014 |
Promoting effect of Ni on the structure and electronic properties of NixMo(1−x)S2 catalyst and benzene adsorption: A periodic DFT study
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March 2019 |
Brønsted–Evans–Polanyi and Transition State Scaling Relations of Furan Derivatives on Pd(111) and Their Relation to Those of Small Molecules
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December 2013 |
Experimental and Theoretical Insights into the Hydrogen-Efficient Direct Hydrodeoxygenation Mechanism of Phenol over Ru/TiO 2
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October 2015 |
Configurational Transitions of Benzene and Pyridine Adsorbed on Pt{111} and Cu{110} Surfaces: An Infrared Study
|
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January 1996 |
Dual Effect of H 2 S on Volcano Curves in Hydrotreating Sulfide Catalysis
|
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July 2006 |
Catalytic Effects of Chemisorbed Sulfur on Pyridine and Cyclohexene Hydrogenation on Pd and Pt Clusters
|
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January 2021 |
Carbon-Increasing Catalytic Strategies for Upgrading Biomass into Energy-Intensive Fuels and Chemicals
|
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December 2017 |
From Heterolytic to Homolytic H 2 Dissociation on Nanostructured MgO(001) Films As a Function of the Metal Support
|
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May 2013 |
Hydrogen Activation on the Promoted and Unpromoted ReS 2 (001) Surfaces under the Sulfidation Conditions: A First-Principles Study
|
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July 2015 |
Al-pillared montmorillonite as a support for catalysts based on ruthenium sulfide in HDS reactions
|
journal
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June 2012 |
The fragmentation of proton-bound cluster ions and the gas-phase acidities of alcohols
|
journal
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March 1993 |
The gas-phase acidities of long chain alcohols
|
journal
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May 1998 |
Catalytic Cycle for the Asymmetric Hydrogenation of Prochiral Ketones to Chiral Alcohols: Direct Hydride and Proton Transfer from Chiral Catalysts trans -Ru(H) 2 (diphosphine)(diamine) to Ketones and Direct Addition of Dihydrogen to the Resulting Hydridoamido Complexes
|
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August 2001 |