Matthew Neurock

Q: What Schools Are Affiliated With Matthew Neurock

Matthew Neurock is affiliated with the following schools: Ghent University, University of California, Berkeley, University of Minnesota, University of Virginia

Matthew Neurock's AcademicInfluence.com Rankings

Matthew Neurock

Chemistry

#3484

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#4504

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Chemical Engineering

#404

World Rank

#419

Historical Rank

chemistry Degrees

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Chemistry

Matthew Neurock's Degrees

PhD Chemical Engineering University of California, Berkeley
Masters Chemical Engineering University of California, Berkeley
Bachelors Chemical Engineering University of California, Berkeley

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Matthew Neurock's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO2 Catalyst (2011) (811)
Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis (2010) (786)
Reactivity theory of transition-metal surfaces: a Brønsted-Evans-Polanyi linear activation energy-free-energy analysis. (2010) (426)
Chemisorption of CO and mechanism of CO oxidation on supported platinum nanoclusters. (2011) (385)
Selective hydrogenolysis of polyols and cyclic ethers over bifunctional surface sites on rhodium-rhenium catalysts. (2011) (385)
A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt. (2008) (361)
First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure (2006) (332)
Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111). (2006) (328)
Elucidation of the electrochemical activation of water over Pd by first principles. (2006) (316)
Electronic Factors Governing Ethylene Hydrogenation and Dehydrogenation Activity of Pseudomorphic PdML/Re(0001), PdML/Ru(0001), Pd(111), and PdML/Au(111) Surfaces (2000) (311)
Molecular heterogeneous catalysis (2006) (235)
Mechanisms of methanol decomposition on platinum: A combined experimental and ab initio approach. (2005) (226)
Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations (2009) (223)
Mechanisms, models and methods of vapor deposition (2001) (222)
Consequences of metal-oxide interconversion for C-H bond activation during CH4 reactions on Pd catalysts. (2013) (216)
Concepts in Theoretical Heterogeneous Catalytic Reactivity (1995) (214)
A Periodic Density Functional Theory Study of the Dehydrogenation of Methanol over Pt(111) (2002) (208)
First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111) (2009) (200)
Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry (2019) (188)
CO chemisorption and dissociation at high coverages during CO hydrogenation on Ru catalysts. (2013) (183)
Aqueous proton transfer across single-layer graphene (2014) (179)
Mechanistic insights on the hydrogenation of α,β-unsaturated ketones and aldehydes to unsaturated alcohols over metal catalysts (2012) (174)
Periodic density functional theory study of methane activation over La(2)O(3): activity of O(2-), O(-), O(2)(2-), oxygen point defect, and Sr(2+)-doped surface sites. (2002) (171)
Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) pseudomorphic overlayers (1999) (169)
Reactivity of chemisorbed oxygen atoms and their catalytic consequences during CH4-O2 catalysis on supported Pt clusters. (2011) (166)
Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds (2018) (161)
Electrochemically Driven, Ni-Catalyzed Aryl Amination: Scope, Mechanism, and Applications. (2019) (158)
Catalytic consequences of acid strength in the conversion of methanol to dimethyl ether (2011) (156)
First-principles analysis of the effects of alloying Pd with Ag for the catalytic hydrogenation of acetylene-ethylene mixtures. (2005) (155)
First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111) (2006) (152)
Density Functional Study of Benzene Adsorption on Pt(111) (2002) (147)
Insights into catalytic oxidation at the Au/TiO(2) dual perimeter sites. (2014) (136)
Adsorption and activation of CO over flat and stepped Co surfaces: a first principles analysis. (2006) (134)
Solvent effects in the hydrogenation of 2-butanone (2012) (133)
Mechanistic consequences of composition in acid catalysis by polyoxometalate keggin clusters. (2008) (124)
A First Principles Analysis of C−H Bond Formation in Ethylene Hydrogenation (2000) (122)
Perspectives on the first principles elucidation and the design of active sites (2003) (122)
First-Principles-Based Monte Carlo Simulation of Ethylene Hydrogenation Kinetics on Pd (2000) (120)
Modified charge transfer-embedded atom method potential for metal/metal oxide systems (2004) (119)
Mechanistic role of water on the rate and selectivity of Fischer-Tropsch synthesis on ruthenium catalysts. (2013) (119)
Electrocatalysis: A direct alcohol fuel cell and surface science perspective (2013) (117)
Reaction Paths in the Hydrogenolysis of Acetic Acid to Ethanol over Pd(111), Re(0001), and PdRe Alloys (2002) (116)
Mechanisms for Chain Growth in Fischer–Tropsch Synthesis over Ru(0001) (2002) (111)
Theoretical insights into the structure and reactivity of the aqueous/metal interface (2005) (110)
Location, acid strength, and mobility of the acidic protons in Keggin 12-H3PW12O40: a combined solid-state NMR spectroscopy and DFT quantum chemical calculation study. (2005) (110)
Sulfur as a selective 'soft' oxidant for catalytic methane conversion probed by experiment and theory. (2013) (104)
A first principles analysis of CO oxidation over Pt and Pt66.7%Ru33.3% (111) surfaces (2003) (103)
Catalytic consequences of composition in polyoxometalate clusters with Keggin structure. (2007) (101)
Low-temperature catalytic H2 oxidation over Au nanoparticle/TiO2 dual perimeter sites. (2011) (99)
Inhibition at perimeter sites of Au/TiO2 oxidation catalyst by reactant oxygen. (2012) (99)
Oxidative Dehydrogenation of Cyclohexane on Cobalt Oxide (Co3O4) Nanoparticles: The Effect of Particle Size on Activity and Selectivity (2012) (97)
Correlating Acid Properties and Catalytic Function: A First-Principles Analysis of Alcohol Dehydration Pathways on Polyoxometalates (2009) (96)
Structure dependence of NO adsorption and dissociation on platinum surfaces. (2004) (93)
Theory of Carbon-Sulfur Bond Activation by Small Metal Sulfide Particles (1994) (85)
Molecular representation of complex hydrocarbon feedstocks through efficient characterization and stochastic algorithms (1994) (84)
Anhydrous and water-assisted proton mobility in phosphotungstic acid. (2005) (83)
Effects of chloride ions in acid-catalyzed biomass dehydration reactions in polar aprotic solvents (2019) (81)
Reactions of Laser-Ablated Iron Atoms with Oxygen Molecules in Condensing Argon. Infrared Spectra and Density Functional Calculations of Iron Oxide Product Molecules (1996) (80)
Ab initio reaction path analysis of benzene hydrogenation to cyclohexane on Pt(111). (2005) (80)
A computational and experimental study of anhydrous phosphotungstic acid and its interaction with water molecules (2003) (80)
Selectivity of chemisorbed oxygen in C–H bond activation and CO oxidation and kinetic consequences for CH4–O2 catalysis on Pt and Rh clusters (2011) (78)
Modeling surface kinetics with first-principles-based molecular simulation (1999) (78)
First-principles study of the role of solvent in the dissociation of water over a Pt-Ru alloy (2003) (74)
Experimental and Theoretical Evidence for the Formation of Several Uranium Hydride Molecules (1997) (70)
Synthesis and photophysical properties of stilbeneoctasilsesquioxanes. Emission behavior coupled with theoretical modeling studies suggest a 3-D excited state involving the silica core. (2010) (70)
The importance of transient states at higher coverages in catalytic reactions (2000) (67)
Ethylene hydrogenation over bimetallic Pd/Au(111) surfaces: Application of quantum chemical results and dynamic Monte Carlo simulation (2003) (66)
Monte carlo simulation of complex reaction systems: molecular structure and reactivity in modelling heavy oils (1990) (66)
Nature of Catalytically Active Sites in the Supported WO3/ZrO2 Solid Acid System: A Current Perspective (2017) (64)
First-principles based kinetic model for the hydrogenation of toluene (2005) (63)
Representation of the Molecular Structure of Petroleum Resid through Characterization and Monte Carlo Modeling (1994) (63)
Density Functional Theory Analysis of Benzene (De)hydrogenation on Pt(111): Addition and Removal of the First Two H-Atoms (2003) (63)
Simulations of Tetra-Tethered Organic/Inorganic Nanocube−Polymer Assemblies (2005) (63)
First-Principles Investigation of the Fundamental Corrosion Properties of a Model Cu38 Nanoparticle and the (111), (113) Surfaces (2008) (62)
First principles analysis of hydrogen chemisorption on Pd–Re alloyed overlayers and alloyed surfaces (2000) (62)
On the Yield of Levoglucosan from Cellulose Pyrolysis (2018) (62)
A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111) (2001) (62)
First-Principles Calculations of the Electrochemical Reactions of Water at an Immersed Ni ( 111 ) ∕ H2O Interface (2006) (61)
First Principles Analysis of the Electrocatalytic Oxidation of Methanol and Carbon Monoxide (2007) (60)
Formation, Migration, and Reactivity of Au-CO Complexes on Gold Surfaces. (2016) (60)
A density functional theory analysis of the reaction pathways and intermediates for ethylene dehydrogenation over Pd(111) (2002) (58)
A First Principles Study of Carbon−Carbon Coupling over the {0001} Surfaces of Co and Ru (2002) (57)
Reactions of Laser-Ablated Nickel Atoms with Dioxygen. Infrared Spectra and Density Functional Calculations of Nickel Oxides NiO, ONiO, Ni2O2, and Ni2O3, Superoxide NiOO, Peroxide Ni(O2), and Higher Complexes in Solid Argon (1997) (56)
Theoretical insights on the mechanism of alkene epoxidation by H2O2 with titanium silicalite (1996) (56)
Catalyst studies on the ring opening of tetrahydrofuran-dimethanol to 1,2,6-hexanetriol (2013) (56)
First-principles based kinetic simulations of acetic acid temperature programmed reaction on Pd(111) (2001) (55)
Influence of oxygen and pH on the selective oxidation of ethanol on Pd catalysts (2013) (55)
An ab initio analysis of adsorption and diffusion of silver atoms on alumina surfaces (2007) (55)
A first principles analysis of the electro-oxidation of CO over Pt(1 1 1) (2007) (54)
Elucidation of the reaction mechanism for the palladium-catalyzed synthesis of vinyl acetate. (2005) (53)
First-principles-based Monte Carlo methodology applied to O/Rh(100) (2000) (52)
Solvent molecules form surface redox mediators in situ and cocatalyze O2 reduction on Pd (2021) (52)
Correlation of adsorption energy with surface structure: ethylene adsorption on Pd surfaces (2002) (52)
Formation of C-C and C-O bonds and oxygen removal in reactions of alkanediols, alkanols, and alkanals on copper catalysts. (2011) (51)
First-principles analysis of the hydrogenation of carbon monoxide over palladium (1999) (51)
Preferential activation of CO near hydrocarbon chains during Fischer–Tropsch synthesis on Ru (2016) (50)
First-principles-based kinetic Monte Carlo simulation of nitric oxide decomposition over Pt and Rh surfaces under lean-burn conditions (2004) (50)
From First Principles to Catalytic Performance: Tracking Molecular Transformations (2004) (50)
Mechanistic insights into ring-opening and decarboxylation of 2-pyrones in liquid water and tetrahydrofuran. (2013) (49)
Reactions of Laser-Ablated Iron Atoms with Nitrogen Atoms and Molecules. Matrix Infrared Spectra and Density Functional Calculations of Novel Iron Nitride Molecules (1996) (49)
Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions. (2017) (49)
Coverage effects on the palladium-catalyzed synthesis of vinyl acetate: comparison between theory and experiment. (2010) (49)
Hydrogenation of polynuclear aromatic hydrocarbons. 2. quantitative structure/reactivity correlations (1994) (48)
Effect of Pd Coordination and Isolation on the Catalytic Reduction of O2 to H2O2 over PdAu Bimetallic Nanoparticles. (2021) (48)
A density functional theory study of the alkylation of isobutane with butene over phosphotungstic acid (2006) (47)
Atomic and Molecular Oxygen as Chemical Precursors in the Oxidation of Ammonia by Copper (1994) (47)
Structural requirements and reaction pathways in dimethyl ether combustion catalyzed by supported Pt clusters. (2007) (46)
Localized partial oxidation of acetic acid at the dual perimeter sites of the Au/TiO2 catalyst-formation of gold ketenylidene. (2012) (46)
Screening by kinetic Monte Carlo simulation of Pt-Au(100) surfaces for the steady-state decomposition of nitric oxide in excess dioxygen. (2005) (45)
A first principles analysis of the hydrogenation of C1C4 aldehydes and ketones over Ru(0001) (2012) (44)
Predicting lateral surface interactions through density functional theory: application to oxygen on Rh(100) (1999) (43)
Promotional effects of chemisorbed oxygen and hydroxide in the activation of C–H and O–H bonds over transition metal surfaces (2016) (43)
Electric field changes on Au nanoparticles on semiconductor supports--the molecular voltmeter and other methods to observe adsorbate-induced charge-transfer effects in Au/TiO2 nanocatalysts. (2015) (42)
Periodic Density Functional Theory Study of the Dissociative Adsorption of Molecular Oxygen over La2O3 (2002) (42)
Monte Carlo and density functional theory analysis of the distribution of gold and palladium atoms on Au/Pd(111) alloys (2008) (42)
Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol (2020) (41)
Effects of Alloying Pd and Au on the Hydrogenation of Ethylene: An ab initio-Based Dynamic Monte Carlo Study (2002) (40)
Theoretical analysis of the nature of hydrogen at the electrochemical interface between water and a Ni(111) single-crystal electrode (2007) (38)
Angular-dependent embedded atom method potential for atomistic simulations of metal-covalent systems (2009) (38)
First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions (2010) (36)
First-principles-based molecular simulation of heterogeneous catalytic surface chemistry (1998) (36)
Experimental and Theoretical Evidence for the Isolation of Thorium Hydride Molecules in Argon Matrices (1997) (35)
Energetics of cellulose and cyclodextrin glycosidic bond cleavage (2017) (35)
Adsorption of cyclohexadiene, cyclohexene and cyclohexane on Pt(1 1 1) (2006) (35)
Acid Strength and Bifunctional Catalytic Behavior of Alloys Comprised of Noble Metals and Oxophilic Metal Promoters (2014) (34)
Electric Charge of Single Au Atoms Adsorbed on TiO2(110) and Associated Band Bending (2011) (34)
Structure and decomposition pathways of vinyl acetate on Pd(1 1 1) (2005) (31)
Mechanistic insights into the partial oxidation of acetic acid by O2 at the dual perimeter sites of a Au/TiO2 catalyst. (2013) (31)
A quantum chemical study of the decomposition of Keggin-structured heteropolyacids. (2006) (31)
Selective catalytic oxidative-dehydrogenation of carboxylic acids-acrylate and crotonate formation at the Au/TiO2 interface. (2014) (30)
A first-principles analysis of the chemisorption of hydroxide on copper under electrochemical conditions : A probe of the electronic interactions that control chemisorption at the electrochemical interface (2007) (29)
First-Principles Prediction of Equilibrium Potentials for Water Activation by a Series of Metals (2007) (29)
Field Effect Modulation of Electrocatalytic Hydrogen Evolution at Back-Gated Two-Dimensional MoS2 Electrodes. (2019) (29)
Exploring Electrochemical C(sp3)-H Oxidation for the Late-Stage Methylation of Complex Molecules. (2021) (29)
Cathodic Corrosion at the Bismuth–Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction (2018) (27)
Carbonylation of Dimethyl Ether to Methyl Acetate over SSZ-13 (2019) (27)
A matrix isolation FT–IR and quasirelativistic density functional theory investigation of the reaction products of laser-ablated uranium atoms with NO, NO2 and N2O (1997) (26)
Pt promotion and spill-over processes during deposition and desorption of upd-H(ad) and OH(ad) on Pt(x)Ru(1-x)/Ru(0001) surface alloys. (2010) (26)
Theoretical Density Functional Analysis of Maleic Anhydride Chemisorption on Pd(111), Re(0001), and Bimetallic PdML/Re(0001) and PdML/Mo(110) Pseudomorphic Overlayers (1999) (26)
Activation of Cellulose via Cooperative Hydroxyl-Catalyzed Transglycosylation of Glycosidic Bonds (2019) (26)
Reactions of Nitric Oxide with Sulfur Species. Infrared Spectra and Density Functional Theory Calculations for SNO, SNO+, SSNO, and SNNO in Solid Argon (1996) (26)
First principle analysis of the catalytic reaction pathways in the synthesis of vinyl acetate (1996) (25)
REACTIONS OF LASER-ABLATED CO AND NI ATOMS WITH NITROGEN ATOMS AND MOLECULES. INFRARED SPECTRA AND DFT CALCULATIONS OF METAL NITRIDE MOLECULAR SPECIES AND COMPLEXES (1998) (25)
Contrast and Synergy between Electrocatalysis and Heterogeneous Catalysis (2011) (25)
Reactivity of diatomic molecules on Cu(100) (1998) (25)
A first principles analysis of the location and affinity of protons in the secondary structure of phosphotungstic acid (2004) (24)
N-Ammonium Ylide Mediators for Electrochemical C-H Oxidation. (2021) (24)
The Relationship Between Adsorption and Solid Acidity of Heteropolyacids (2005) (24)
Disentangling ensemble, electronic and coverage effects on alloy catalysts: Vinyl acetate synthesis on Au/Pd(1 1 1) (2014) (24)
Theory of surface chemical reactivity (2007) (24)
Mechanistic Insights in the Catalytic Synthesis of Vinyl Acetate on Palladium and Gold/Palladium Alloy Surfaces (2013) (24)
Ab initio analysis of the structural properties of alkyl-substituted polyhedral oligomeric silsesquioxanes. (2007) (24)
Engineering Molecular Transformations for Sustainable Energy Conversion (2010) (23)
CPU Issues in the Representation of the Molecular Structure of Petroleum Resid through Characterization, Reaction, and Monte Carlo Modeling (1994) (23)
Atomic assembly of Cu/Ta multilayers: Surface roughness, grain structure, misfit dislocations, and amorphization (2007) (23)
ASPHALTENE AND RESID PYROLYSIS: EFFECT OF REACTION ENVIRONMENT (1992) (22)
Ab initio and microcalorimetric investigations of alkene adsorption on phosphotungstic acid. (2005) (22)
Methanol-to-Olefins Catalysis on HSSZ-13 and HSAPO-34 and Its Relationship to Acid Strength (2021) (21)
Ammonia Adsorption on Keggin-Type Heteropolyacid Catalysts Explored by Density Functional Quantum Chemistry Calculations (2000) (21)
Theoretical insights into the sites and mechanisms for base catalyzed esterification and aldol condensation reactions over Cu. (2017) (21)
Conversion of n-hexane and n-dodecane over H-ZSM-5, H-Y and Al-MCM-41 at supercritical conditions (2017) (21)
Catalytic consequences of open and closed grafted Al(III)-calix[4]arene complexes for hydride and oxo transfer reactions (2013) (21)
Multiscale simulation of the synthesis, assembly and properties of nanostructured organic/inorganic hybrid materials (2004) (21)
Towards understanding the mechanism for the selective hydrogenation of maleic anhydride to tetrahydrofuran over palladium (1997) (20)
IR Spectroscopic Measurement of Diffusion Kinetics of Chemisorbed Pyridine through TiO2 Particles (2010) (19)
Adsorption of CO2 on Model Surfaces of Cesium Oxides Determined from First Principles (2004) (19)
Reactions of laser-ablated iron atoms with N2O, NO, and O2 in condensing nitrogen. Infrared spectra and density functional calculations of ternary iron nitride oxide molecules (1996) (19)
First-Principles Periodic Density Functional Study of the Hydrogenation of Maleic Anhydride to Succinic Anhydride over Palladium(111) (2000) (19)
Infrared studies of propene and propene oxide adsorption on nanoparticulate Au/TiO2 (2016) (18)
Structure and Decomposition Pathways of Vinyl Acetate on Clean and Oxygen-Covered Pd(100) (2009) (17)
Density functional study of the adsorption of 1,4-cyclohexadiene on Pt(111): origin of the C-H stretch red shift (2002) (17)
Visualizing the metal- MoS2 contacts in two-dimensional field-effect transistors with atomic resolution (2019) (17)
Linear Free Energy Relationships in Kinetic Analyses: Applications of Quantum Chemistry (1992) (17)
Effect of hydrocarbon chain length and cyclization on the adsorption strength of unsaturated hydrocarbons on Pt/3d bimetallic surfaces (2008) (17)
Reaction coordinate analyses of transition metal catalyzed CH and CS activation steps (1997) (17)
A First-Principles Model for Hydrogen Uptake Promoted by Sulfur on Ni(111) (2011) (17)
Understanding Defect‐Stabilized Noncovalent Functionalization of Graphene (2015) (17)
Applying Molecular and Materials Modeling (2010) (16)
Direct Spectroscopic Observation of the Role of Humidity in Surface Diffusion through an Ionic Adsorbent Powder. The Behavior of Adsorbed Pyridine on Nanocrystalline MgO (2009) (15)
Kinetic models for catalytic reactions from first principles: benzene hydrogenation (2004) (15)
Ab initio simulations of the electrochemical activation of water (2007) (15)
Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts. (2021) (15)
Controlling transistor threshold voltages using molecular dipoles (2008) (15)
A Density Functional Study of the Acetoxylation of Ethylene to Vinyl Acetate Catalyzed by Palladium Acetate (1999) (15)
Crystallographic controlled dissolution and surface faceting in disordered face-centered cubic FePd (2014) (14)
Inelastic neutron scattering, Raman and DFT investigations of the adsorption of phenanthrenequinone on onion-like carbon (2013) (14)
IR Spectroscopic Measurement of Diffusion Kinetics of Chemisorbed Pyridine through Nanocrystalline MgO Particles. The Involvement of Surface Defect Sites in Slow Diffusion (2009) (14)
Insights into Catalytic Oxidation at the Au/TiO2 Dual Perimeter Sites (2014) (14)
The microkinetics of heterogeneous catalysis. By J. A. Dumesic, D. F. Rudd, L. M. Aparicio, J. E. Rekoske, and A. A. Treviño, ACS Professional Reference Book, American Chemical Society, Washington, DC, 1993, 315 pp. (1994) (14)
Binding Sites, Geometry, and Energetics of Propene at Nanoparticulate Au/TiO2 (2017) (13)
Applications of Molecular and Materials Modeling (2002) (13)
A new selective route towards benzoic acid and derivatives from biomass-derived coumalic acid (2017) (13)
Kinetic Parameters for the Elementary Steps in the Palladium-Catalyzed Synthesis of Vinyl Acetate (2010) (13)
Characterization of the Reaction Products of Laser-Ablated Lanthanide Metal Atoms with Nitric Oxide. Infrared Spectra of the NLnO Molecules in Solid Argon† (2000) (12)
Modulating Reactivity and Selectivity of 2-Pyrone-Derived Bicyclic Lactones through Choice of Catalyst and Solvent (2018) (12)
Catalytic surface reaction pathways and energetics from first principles (1997) (12)
Modeling Electrostatic and Quantum Detection of Molecules (2008) (12)
A quantum chemical study of tertiary carbenium ions in acid catalyzed hydrocarbon conversions over phosphotungstic acid (2006) (12)
Mechanistic Insights into the Catalytic Oxidation of Carboxylic Acids on Au/TiO2: Partial Oxidation of Propionic and Butyric Acid to Gold Ketenylidene through Unsaturated Acids (2015) (11)
Laser-evaporated aluminum atom reactions with halogen molecules. Infrared spectra of AlXn (X = F, Cl, Br, I; n = 1-3) in solid argon (1996) (11)
Catalytic Activity of Ti‐based MXenes for the Hydrogenation of Furfural (2020) (11)
An ab initio analysis of adsorption and diffusion of silver atoms on partially hydroxylated α-Al2O3(0 0 0 1) surfaces (2007) (11)
Preface: Advances and applications of quantum-chemistry and molecular simulation to heterogeneous catalysis (1999) (10)
Glycosidic C–O Bond Activation in Cellulose Pyrolysis: Alpha Versus Beta and Condensed Phase Hydroxyl-Catalytic Scission (2020) (10)
The oxidation of ammonia by copper (1993) (10)
Reactivity and Selectivity in the Au/Pd(111) Alloy-Catalyzed Vinyl Acetate Synthesis (2013) (10)
Direct Formation of Acetate from the Partial Oxidation of Ethylene on a Au/TiO2 Catalyst (2013) (9)
Formation, Spectroscopy, Photochemistry, and Quantum Chemistry of the (S2)(O2) Complex in Solid Argon (1996) (9)
On the Method of Pulse-Heated Analysis of Solid Reactions (PHASR) for Polyolefin Pyrolysis. (2020) (9)
First‐principles modeling for the electro‐oxidation of small molecules (2010) (8)
Structure of the Au/Pd(100) Alloy Surface (2012) (8)
When you can't measure--model (1993) (8)
Mechanistic role of water in HSSZ-13 catalyzed methanol-to-olefins conversion (2019) (8)
Improving Selectivity of Toluic Acid from Biomass-Derived Coumalic Acid (2018) (8)
First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites (2021) (7)
Erratum: First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure (Physical Review B. Condensed Matter and Materials Physics (2006) 73, (165402)) (2006) (7)
Theoretical density functional study of the hydrogenation of maleic acid over Pd and Re surfaces (1999) (7)
Reactions of Laser‐Ablated Nickel Atoms with Dioxygen. Infrared Spectra and Density Functional Calculations of Nickel Oxides NiO, ONiO, Ni2O2, and Ni2O3, Superoxide NiOO, Peroxide Ni(O2), and Higher Complexes in Solid Argon. (1997) (7)
Reaction Pathway Analysis: Global Molecular and Mechanistic Perspectives (1993) (7)
First-principle analysis of ethylene chemisorption on copper chloride clusters (2001) (7)
Modeling Electrocatalytic Reaction Systems from First Principles (2009) (7)
Reconciliation of Molecular Detail and Lumping: An Asphaltene Thermolysis Example (1991) (6)
An Inside Look at the Ti-MoS2 Contact in Ultra-thin Field Effect Transistor with Atomic Resolution (2018) (6)
Cooperative Activation of Cellulose with Natural Calcium (2020) (6)
Catalysis for Fuels: general discussion. (2017) (6)
Effect of Coverage on Catalytic Selectivity and Activity on Metallic and Alloy Catalysts; Vinyl Acetate Monomer Synthesis (2018) (6)
Reaction Kinetics and Mechanism for the Catalytic Reduction of Propionic Acid over Supported ReOx Promoted by Pd (2021) (6)
Strategies for modelling kinetic interactions in complex mixtures : Monte Carlo algorithms for MIMD parallel architectures (1993) (6)
Monte Carlo Modeling of Complex Reaction Systems: An Asphaltene Example (1991) (6)
Monte Carlo simulation of complex reactive mixture: An FCC case study (1992) (6)
Designing new catalysts for synthetic fuels: general discussion. (2017) (5)
Comparison of MIMD and SIMD strategies for Monte Carlo modelling of kinetically coupled reactions (1995) (5)
First-Principles Simulation of the Active Sites and Reaction Environment in Electrocatalysis (2008) (5)
Erratum to “Mechanisms, models and methods of vapor deposition” [Prog. Mater. Sci. 46 (2001) 329–377] ☆ (2001) (4)
Monte carlo simulation of asphaltene structure, reactivity and reaction pathways (2000) (4)
Rate enhancement of phenol hydrogenation on Pt by hydronium ions in the aqueous phase (2021) (4)
Alumina Graphene Catalytic Condenser for Programmable Solid Acids (2022) (4)
Integrated Theoretical and Experimental Studies of Fuel Cell Electrocatalysts (2007) (4)
Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu Nanoparticles in UiO-66 (2022) (3)
Influence of oxygen on the interfacial stability of Cu on Co(0001) thin films (2007) (3)
Principles of Molecular Heterogeneous Catalysis (2007) (3)
Elementary Steps and Mechanisms: Sections 5.1 – 5.2 (2008) (3)
Platinum Graphene Catalytic Condenser for Millisecond Programmable Metal Surfaces. (2022) (3)
Catalysis by Oxides and Sulfides (2007) (3)
“Soft” oxidative coupling of methane to ethylene: Mechanistic insights from combined experiment and theory (2021) (3)
Reactions of ethyl groups on a model chromia surface: Ethyl chloride on stoichiometric α-Cr2O3 (1 0 1¯ 2) (2009) (3)
WTEC Panel Report on Internaitonal Assessment of Research and Development in Catalysis by Nanostructured Materials (2009) (3)
Molecular reaction modelling of the thermal pathways and kinetics of heavy hydrocarbon systems (1995) (3)
Theory and Modeling of Catalytic and Electrocatalytic Reactions (2003) (3)
Theory‐Aided Catalyst Design (2009) (3)
Correction to Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters (2012) (3)
Chapter 4 Monte Carlo Simulation of Asphaltene Structure, Reactivity and Reaction Pathways (2000) (3)
Activation of Cellulose with Alkaline Earth Metals (2021) (2)
Theory and simulation in catalysis (2011) (2)
Water-Gas Shift Reaction over Supported Au Nanoparticles (2021) (2)
Asphaltene pyrolysis pathways and kinetics. Feedstock dependence (1991) (2)
Reactivity Index Relations in Theoretical Heterogeneous Catalysis (2008) (2)
Catalysis from First-Principles (2001) (2)
Metal-organic framework supported single-site nickel catalysts for butene dimerization (2022) (2)
Effective potentials for protein folding and binding with applications using replica exchange simulations (2005) (2)
Oxidation by Reduction: Efficient and Selective Oxidation of Alcohols by the Electrocatalytic Reduction of Peroxydisulfate (2022) (2)
Appendices: Computational Methods (2007) (1)
From First-Principles to Catalytic Turnovers: Ethylene Hydrogenation Over Palladium (2001) (1)
Laser‐Evaporated Aluminum Atom Reactions with Halogen Molecules. Infrared Spectra of AlXn (X: F, Cl, Br, I; n = 1‐3) in Solid Argon. (1996) (1)
Probing elementary steps under reaction conditions using infrared spectroscopy (2006) (1)
Phase Transitions Involving Dissociated States of Water at the Electrochemical Ni(111)/H2O Interface (2006) (1)
Solvent and Chloride Ion Effects on the Acid-Catalyzed Conversion of Glucose to 5-Hydroxymethylfurfural (2022) (1)
Ab initio reaction path analysis of catalytic reactions: benzene hydrogenation and cyclohexane dehydrogenation (2005) (1)
Insights into the overpotential for oxygen reduction on Pt and Pt skin alloys: A comparison of theory and experiment (2005) (1)
Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes. (2023) (1)
Novel photocatalysts: general discussion. (2017) (1)
An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry (2002) (1)
Effects of chloride ions in acid-catalyzed biomass dehydration reactions in polar aprotic solvents (2019) (1)
First-Principles Studies on Heterogeneous Catalysis of Amination: Mechanisms and Support Effects (2002) (1)
Size-and composition optimized sub-nanometer and nm size catalysts for low-temperature jet-fuel activation (2011) (1)
ChemInform Abstract: Periodic Density Functional Theory Study of the Dissociative Adsorption of Molecular Oxygen over La2O3. (2002) (1)
A Density Functional Study of the Acetoxylation of Ethylene to Vinyl Acetate Catalyzed by (1999) (0)
Metal Oxides in the Environment (2002) (0)
Francis 1 COVERAGE AND STRAIN EFFECTS ON ADSORPTION AND DIFFUSION OF HYDROGEN OVER AL ( 111 ) FROM FIRST PRINCIPLES (2008) (0)
Molecular Modeling of Heterogeneous Catalytic Reactivity (2002) (0)
Theoretical insights into catalytic oxidation of methane and light hydrocarbons (2011) (0)
Active Sites and Mechanistic Details in the Activation of C-H Bonds on Metal and Oxide Clusters (2013) (0)
Selective hydrogenation of the oxygenates: The influence of the nature of the solvent (2008) (0)
Theoretical insights into the catalytic activity of nanostructured polyoxometalates (2007) (0)
First-Principles Analysis of Potential-Dependent Proton Coupled Electron Transfer between Polypyridyl–Ruthenium Complexes and Oxygen-Modified Graphene Electrodes (2014) (0)
First-principles based kinetic Monte Carlo simulation of catalytic systems over metal particles (2014) (0)
Insights into the mechanisms and kinetics that control methane conversion processes (2009) (0)
Mechanisms for Aqueous Phase Heterogeneous Catalysis and Electrocatalysis; A Comparison with Heterogeneous Catalytic Reactions (2007) (0)
Final Technical Report for DOE Grant, number DE-FG02-05ER15701; Probing Surface Chemistry Under Catalytic Conditions: Olefin Hydrogenation,Cyclization and Functionalization. (2011) (0)
Fundamental insights into sintering of Ag/α-Al2o3 catalysts (2005) (0)
A First Principles Analysis of the Solution Phase Hydrogenolysis of Glycerol over Ru (2008) (0)
Development of microkinetic models for water-gas shift, methanol decomposition, and preferential oxidation of CO in the presence of H2 reactions (2006) (0)
An Integrated Computational and Experimental Approach Toward the Design of Materials for Fuel Cell Systems (2012) (0)
Some enduring mechanistic puzzles in the Fischer-Tropsch synthesis revisited (2019) (0)
Computational design of "green" process technologies (1997) (0)
FINAL REPORT DE-FG02-07ER15894 (2013) (0)
Mechanistic Insights into the Hydrogenolysis of Acids over Pd-Re Catalytic Surfaces (2015) (0)
First principles based kinetic model for the hydorgenation of aromatic compounds (2004) (0)
Elementary Steps and Mechanisms: Microkinetics: Theory of Surface-Chemical Reactivity (2008) (0)
Location, Acid Strength, and Mobility of the Acidic Protons in Keggin 12‐H3PW12O40: A Combined Solid‐State NMR Spectroscopy and DFT Quantum Chemical Calculation Study. (2006) (0)
Ab Initio Modeling of the Aqueous Electrochemistry of Nickel (2004) (0)
A FIRST PRINCIPLES ANALYSIS OF METHANOL DEHYDRATION OVER WOx / ZrO 2 (2010) (0)
In Honor of the 2017 Wilhelm Award Winner I (Invited Talks) (2018) (0)
Size and Composition Optimized Nanocatalysts for Propulsion Applications (2013) (0)
Consequences of composition and acid strength for catalysis on solid acids (2011) (0)
Intrinsic Millisecond Kinetics of Polyethylene Pyrolysis via Pulse-Heated Analysis of Solid Reactions (2023) (0)
First principles based kinetic modeling of industrial catalytic reactions: hydrogenation of mono aromatic compounds (2005) (0)
Polyethylene pyrolysis by pulse-heated analysis of solid reactions (PHASR): Pathway to a circular plastic economy (0)
A first principles analysis of the ensemble effects in the synthesis of vinyl acetate over Pd/Au substrates (2006) (0)
EFFECTS OF MOLECULE STRUCTURE AND PORE SIZE ON MECHANISMS FOR ZEOLITE-CATALYZED HYDROCARBON CRACKING (2015) (0)
Hydrocarbon conversion in the production of synthetic fuels: general discussion. (2017) (0)
First-principles design of metal alloy catalysts for electrocatalytic methanol oxidation (2006) (0)
Beyond Bilayers: Interfacial Water Dynamics and Aggregation from First Principles (2006) (0)
A first principles analysis of the mechanism for the electroreduction of oxygen over Pt (2007) (0)
The thermal reactions of asphaltenes (1988) (0)
Molecular Simulation of Kinetic Interactions in Complex Mixtures (2020) (0)
The formation and structure of the oxide and hydroxide chemisorbed phases at the aluminum surface, and relevance to hydrogen embrittlement (2010) (0)
Simulation of Self-Assembly of Functionalized Silsesquioxane Molecules (2005) (0)
Ab Initio Investigation of the Electrocatalytic Mechanism of Methanol Oxidation over Platinum Electrodes (2006) (0)
Theoretical insights into alkylation catalysis over polyoxometalates (2005) (0)
Self Organization and Self Assembly of Catalytic Systems (2007) (0)
Hydrocracking Phenanthrene and 1-Methyl Naphthalene: Development of Linear Free Energy Relationships (2020) (0)
Kanady Complex in Photosystem II Ca Subsite of the Oxygen-Evolving 3 A Synthetic Model of the Mn (2014) (0)
Co-Operative Influence of O2 and H2O in the Degradation of Layered Black Arsenic (2022) (0)
Heterogeneous Catalysis and the Origin of Life, Biomineralization (2007) (0)
Theoretical insights into acid catalysis over polyoxometalates (2005) (0)
Impact of water on the mechanism of Fischer-Tropsch synthesis on Ru catalysts (2013) (0)
First Principles Calculations of Electrochemically Controlled Hydrogen Mobility and Uptake at the Ni(111)H2O Interface (2005) (0)
Electrocatalysis from First Principles: Mechanistic Insights into the Oxygen Reduction Reaction (2014) (0)
Ab initio based current-voltage characteristics for stilbene substituted octasilsesquioxanes attached to Au(111) electrodes (2005) (0)
Simulating the complexity in catalysis (2007) (0)
Theoretical insights into the partial oxidation of methane over supported metal clusters (2011) (0)
A first-principles analysis of electrocatalytic oxidation of Co at the Dmfc anode (2006) (0)
First Principles Calculations of the Energetics of Hydrogen/Aluminum Interactions (2007) (0)
Particle size effects on the selective dehydrogenation of cyclohexane over Pt particles (2011) (0)
First principle insights into the electrocatalytic oxidation of ethanol over Pt and PtMo surfaces (2011) (0)
Preface to the John P. O'Connell Festschrift (2008) (0)
N-Ammonium Ylide Mediators for Selective Electrochemical C–H Oxidation (2021) (0)
Inelastic Neutron Scattering by Quinone-Functionalized Carbon: The Role of Adsorption in Proton-Coupled Electron Transfer Kinetics (2011) (0)
Aimd studies of atomic oxygen erosion on the poss materials (2005) (0)
First-Principles Insight into Electrocatalysis : Electooxidation of Methanol (2006) (0)
A first principles analysis of the activation of propane over substituted heterpolyacids (2006) (0)
Asphaltene reaction pathways: A chemical modelling analysis (1988) (0)
First Principles Calculations of the Energetics of Water and Oxygen Interacting with Aluminum and Relevance to Hydrogen Embrittlement (2008) (0)
Solvent effects in the hydrogenolysis pathways of propionic acid (2007) (0)
Kinetic consequences of open sites in heterogeneous catalysts (2013) (0)
Electrocatalysis from first principles (2010) (0)
Modeling transition states for selective catalytic hydrogenation paths on transition metal surfaces (1999) (0)
Theoretical Insights into C1 Surface Chemistry (2008) (0)
A Density Functional Theory Study of the Oxygen Reduction Reaction Over Pt and Pt-Based Alloys (2007) (0)
Merged CMOS/Molecular Integrated Circuit Fabrication, Analysis, and Design (2003) (0)
Sulfated Zirconium Metal-Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis. (2022) (0)
Electrocatalysis from First Principles: Electrocatalytic Reduction of Oxygen (2013) (0)
Pyrolysis for a circular economy: Application of pulse-heated analysis of solid reactions (PHASR) to polypropylene pyrolysis (2021) (0)
C-C bond formation during fischer-tropsch synthesis on Ru and Co catalysts (2014) (0)
Shape Selective‐Microporous Catalysts, the Zeolites (2007) (0)
Direct Observation of 2D Material Interfacial States within Devices Using STEM-EELS (2018) (0)
Theoretical insights into chemistry and catalysis at the aqueous metal interface (2005) (0)
Mechanisms in Biocatalysis; Relationship with Chemocatalysis (2007) (0)
Ab initio simulation of electrocatalysis: Direct methanol oxidation (2005) (0)

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