List of works - William F Schneider

A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields†

scientific article published on 01 April 2009

A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics

scientific article published on 11 August 2008

A thermogravimetric determination of dispersed and bulk-like barium species supported on γ-alumina

article

Adsorption Energy Correlations at the Metal–Support Boundary

article

Anion Dependent Dynamics and Water Solubility Explained by Hydrogen Bonding Interactions in Mixtures of Water and Aprotic Heterocyclic Anion Ionic Liquids

scientific article

Atmospheric Chemistry of CF3OH: Is Photolysis Important? ⬇️

scientific article published on 01 January 1995

Atmospheric Chemistry of FNO and FNO2: Reactions of FNO with O3, O(3P), HO2, and HCl and the Reaction of FNO2 with O3

Atmospheric chemistry of FCOxradicals: Kinetic and mechanistic study of the FC(O)O2+ NO2reaction

article

Atmospheric chemistry of HFC-134a. Kinetic and mechanistic study of the CF3CFHO2+NO2 reaction

Atomic-Scale Structural Evolution of Rh(110) during Catalysis

article

Author Correction: Rationalizing the light-induced phase separation of mixed halide organic-inorganic perovskites

scientific article

Band structure of germanium carbides for direct bandgap silicon photonics

scholarly article by C. A. Stephenson et al published 7 August 2016 in Journal of Applied Physics

Benchmark First-Principles Calculations of Adsorbate Free Energies

article

Beyond fossil fuel-driven nitrogen transformations

scientific article published in Science

Binary Approach to Ternary Cluster Expansions: NO–O–Vacancy System on Pt(111)

article

CO2 Chemistry of Phenolate-Based Ionic Liquids

scientific article published on 10 November 2015

Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites

scientific article published on 12 April 2016

Chemically tunable ionic liquids with aprotic heterocyclic anion (AHA) for CO(2) capture

scientific article

Comment on "Ab Initio Study of the Abstraction Reactions of CF3O"

article

Comment on the Atmospheric Chemistry of FNO

article

Comparison of Coverage-Dependent Binding Energy Models for Mean-Field Microkinetic Rate Predictions

scientific article published on 31 December 2019

Competing reactions of CO2 with cations and anions in azolide ionic liquids

scientific article published on 6 May 2014

Computational comparison of the reactions of substituted amines with CO(2).

scientific article published on August 2010

Consequences of exchange-site heterogeneity and dynamics on the UV-visible spectrum of Cu-exchanged SSZ-13

scientific article published on 28 December 2018

Cooperative and Competitive Occlusion of Organic and Inorganic Structure-Directing Agents within Chabazite Zeolites Influences Their Aluminum Arrangement

scientific article published on 28 February 2020

Correction to “Tracking Iodide and Bromide Ion Segregation in Mixed Halide Lead Perovskites during Photoirradiation”

scholarly article published in ACS Energy Letters

Critical review of Pd-based catalytic treatment of priority contaminants in water

scientific article published on 20 March 2012

Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water

article

Direct control of electron transfer to the surface-CO bond on a Pt/TiO2 catalytic diode

scientific article published on 26 September 2011

Dynamic multinuclear sites formed by mobilized copper ions in NO x selective catalytic reduction.

scientific article published on 17 August 2017

Effect of particle size on the oxidizability of platinum clusters.

scientific article published in May 2006

Effects of coverage on the structures, energetics, and electronics of oxygen adsorption on RuO2(110).

scientific article

Energetics and Mechanism of Decomposition of CF3OH

Enhancement of oxyanion and diatrizoate reduction kinetics using selected azo dyes on Pd-based catalysts

scientific article published on March 2010

Equimolar CO(2) absorption by anion-functionalized ionic liquids

scientific article published in February 2010

Experimental and Computational Interrogation of Fast SCR Mechanism and Active Sites on H-Form SSZ-13

First-Principles Analysis of Site- and Condition-Dependent Fe Speciation in SSZ-13 and Implications for Catalyst Optimization

article

First-Principles Comparison of Proton and Divalent Copper Cation Exchange Energy Landscapes in SSZ-13 Zeolite

First-principles-guided design of ionic liquids for CO2 capture ⬇️

scientific article published on October 14, 2012

Formation of methane sulfinic acid in the gas-phase OH-radical initiated oxidation of dimethyl sulfoxide

scientific article published in December 2002

Hybrid Computational Strategy for Predicting CO2 Solubilities in Reactive Ionic Liquids

article

Hydrofluorocarbons and stratospheric ozone

article

Influence of dipole-dipole interactions on coverage-dependent adsorption: CO and NO on Pt(111)

scientific article published on 24 May 2012

Interplay between subsurface ordering, surface segregation, and adsorption on Pt-Ti(111) near-surface alloys.

scientific article published on 2 March 2012

Isolation of the copper redox steps in the standard selective catalytic reduction on Cu-SSZ-13.

scientific article published on 12 September 2014

Machine Learning

scientific article published in February 2018

Machine Learning

scientific article

Machine Learning

scientific article published on 01 February 2018

Machine Learning

scholarly article by William F. Schneider & Hua Guo published February 2018 in Journal of Physical Chemistry C

Nature and role of surface carbonates and bicarbonates in CO oxidation over RuO(2).

scientific article published on 28 April 2010

New Physical Insights from a Computational Catalysis Perspective

article

Overcoming ammonia synthesis scaling relations with plasma-enabled catalysis

Participation of interfacial hydroxyl groups in the water-gas shift reaction over Au/MgO catalysts

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111)

article

Periodic DFT Characterization of NOx Adsorption in Cu-Exchanged SSZ-13 Zeolite Catalysts

article

Plasma-Catalytic Ammonia Synthesis Beyond the Equilibrium Limit

Rationalizing the light-induced phase separation of mixed halide organic-inorganic perovskites

scientific article published on 4 August 2017

Role of Molecular Modeling in the Development of CO2-Reactive Ionic Liquids

scientific article published on 24 April 2018

Site specific carboxylation of abnormal anionic N-heterocyclic dicarbenes with CO2

scientific article published on 01 December 2013

Solid-state covalent capture of CO2 by using N-heterocyclic carbenes

scientific article

Solvation and Mobilization of Copper Active Sites in Zeolites by Ammonia: Consequences for the Catalytic Reduction of Nitrogen Oxides

scientific article published on 11 August 2020

Speciation, Conductivities, Diffusivities, and Electrochemical Reduction as a Function of Water Content in Mixtures of Hydrated Chromium Chloride/Choline Chloride

article

Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid/Water Mixtures via Molecular Dynamics Simulations

article

Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities

article

The 2020 plasma catalysis roadmap

scientific article published in 2020

The Chemistry of Water on Alumina Surfaces: Reaction Dynamics from First Principles ⬇️

scientific article published on October 9, 1998

The JPC Periodic Table

scientific article published on 01 July 2019

The JPC Periodic Table

article by George C. Schatz et al published 1 July 2019 in Journal of Physical Chemistry A

The JPC Periodic Table

scientific article published on 18 July 2019

The JPC Periodic Table

The Stratospheric Fate of CF3OH

scientific article published on 01 June 1994

The impact of transition metal catalysts on macroscopic dielectric barrier discharge (DBD) characteristics in an ammonia synthesis plasma catalysis reactor

article

Thermodynamic equilibrium compositions, structures, and reaction energies of Pt(x)O(y) (x = 1-3) clusters predicted from first principles

scientific article published in August 2006

Transferable Force Field for Water Adsorption in Cation-Exchanged Titanosilicates

scientific article published in August 2007

Trends in Atomic Adsorption on Pt3M(111) Transition Metal Bimetallic Surface Overlayers

article

Water-Mediated Reduction of Aqueous N-Nitrosodimethylamine with Pd

scientific article published on 24 June 2019

Zeolite Adsorption Free Energies from ab Initio Potentials of Mean Force.

scientific article published on 12 December 2017

List of works by William F Schneider

A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields†

A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics

A thermogravimetric determination of dispersed and bulk-like barium species supported on γ-alumina

Adsorption Energy Correlations at the Metal–Support Boundary

Anion Dependent Dynamics and Water Solubility Explained by Hydrogen Bonding Interactions in Mixtures of Water and Aprotic Heterocyclic Anion Ionic Liquids

Atmospheric Chemistry of CF3OH: Is Photolysis Important? ⬇️

Atmospheric Chemistry of FNO and FNO2: Reactions of FNO with O3, O(3P), HO2, and HCl and the Reaction of FNO2 with O3

Atmospheric chemistry of FCOxradicals: Kinetic and mechanistic study of the FC(O)O2+ NO2reaction

Atmospheric chemistry of HFC-134a. Kinetic and mechanistic study of the CF3CFHO2+NO2 reaction

Atomic-Scale Structural Evolution of Rh(110) during Catalysis

Author Correction: Rationalizing the light-induced phase separation of mixed halide organic-inorganic perovskites

Band structure of germanium carbides for direct bandgap silicon photonics

Benchmark First-Principles Calculations of Adsorbate Free Energies

Beyond fossil fuel-driven nitrogen transformations

Binary Approach to Ternary Cluster Expansions: NO–O–Vacancy System on Pt(111)

CO2 Chemistry of Phenolate-Based Ionic Liquids

Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites

Chemically tunable ionic liquids with aprotic heterocyclic anion (AHA) for CO(2) capture

Comment on "Ab Initio Study of the Abstraction Reactions of CF3O"

Comment on the Atmospheric Chemistry of FNO

Comparison of Coverage-Dependent Binding Energy Models for Mean-Field Microkinetic Rate Predictions

Competing reactions of CO2 with cations and anions in azolide ionic liquids

Computational comparison of the reactions of substituted amines with CO(2).

Consequences of exchange-site heterogeneity and dynamics on the UV-visible spectrum of Cu-exchanged SSZ-13

Cooperative and Competitive Occlusion of Organic and Inorganic Structure-Directing Agents within Chabazite Zeolites Influences Their Aluminum Arrangement

Correction to “Tracking Iodide and Bromide Ion Segregation in Mixed Halide Lead Perovskites during Photoirradiation”

Critical review of Pd-based catalytic treatment of priority contaminants in water

Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water

Direct control of electron transfer to the surface-CO bond on a Pt/TiO2 catalytic diode

Dynamic multinuclear sites formed by mobilized copper ions in NO x selective catalytic reduction.

Effect of particle size on the oxidizability of platinum clusters.

Effects of coverage on the structures, energetics, and electronics of oxygen adsorption on RuO2(110).

Energetics and Mechanism of Decomposition of CF3OH

Enhancement of oxyanion and diatrizoate reduction kinetics using selected azo dyes on Pd-based catalysts

Equimolar CO(2) absorption by anion-functionalized ionic liquids

Experimental and Computational Interrogation of Fast SCR Mechanism and Active Sites on H-Form SSZ-13

First-Principles Analysis of Site- and Condition-Dependent Fe Speciation in SSZ-13 and Implications for Catalyst Optimization

First-Principles Comparison of Proton and Divalent Copper Cation Exchange Energy Landscapes in SSZ-13 Zeolite

First-principles-guided design of ionic liquids for CO2 capture ⬇️

Formation of methane sulfinic acid in the gas-phase OH-radical initiated oxidation of dimethyl sulfoxide

Hybrid Computational Strategy for Predicting CO2 Solubilities in Reactive Ionic Liquids

Hydrofluorocarbons and stratospheric ozone

Influence of dipole-dipole interactions on coverage-dependent adsorption: CO and NO on Pt(111)

Interplay between subsurface ordering, surface segregation, and adsorption on Pt-Ti(111) near-surface alloys.

Isolation of the copper redox steps in the standard selective catalytic reduction on Cu-SSZ-13.

Machine Learning

Machine Learning

Machine Learning

Machine Learning

Nature and role of surface carbonates and bicarbonates in CO oxidation over RuO(2).

New Physical Insights from a Computational Catalysis Perspective

Overcoming ammonia synthesis scaling relations with plasma-enabled catalysis

Participation of interfacial hydroxyl groups in the water-gas shift reaction over Au/MgO catalysts

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111)

Periodic DFT Characterization of NOx Adsorption in Cu-Exchanged SSZ-13 Zeolite Catalysts

Plasma-Catalytic Ammonia Synthesis Beyond the Equilibrium Limit

Rationalizing the light-induced phase separation of mixed halide organic-inorganic perovskites

Role of Molecular Modeling in the Development of CO2-Reactive Ionic Liquids

Site specific carboxylation of abnormal anionic N-heterocyclic dicarbenes with CO2

Solid-state covalent capture of CO2 by using N-heterocyclic carbenes

Solvation and Mobilization of Copper Active Sites in Zeolites by Ammonia: Consequences for the Catalytic Reduction of Nitrogen Oxides

Speciation, Conductivities, Diffusivities, and Electrochemical Reduction as a Function of Water Content in Mixtures of Hydrated Chromium Chloride/Choline Chloride

Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid/Water Mixtures via Molecular Dynamics Simulations

Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities

The 2020 plasma catalysis roadmap

The Chemistry of Water on Alumina Surfaces: Reaction Dynamics from First Principles ⬇️

The JPC Periodic Table

The JPC Periodic Table

The JPC Periodic Table

The JPC Periodic Table

The Stratospheric Fate of CF3OH

The impact of transition metal catalysts on macroscopic dielectric barrier discharge (DBD) characteristics in an ammonia synthesis plasma catalysis reactor

Thermodynamic equilibrium compositions, structures, and reaction energies of Pt(x)O(y) (x = 1-3) clusters predicted from first principles

Transferable Force Field for Water Adsorption in Cation-Exchanged Titanosilicates

Trends in Atomic Adsorption on Pt3M(111) Transition Metal Bimetallic Surface Overlayers

Water-Mediated Reduction of Aqueous N-Nitrosodimethylamine with Pd

Zeolite Adsorption Free Energies from ab Initio Potentials of Mean Force.