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List of works by Alexis T. Bell

A Density Functional Theory Study of the Oxidation of Methanol to Formaldehyde over Vanadia Supported on Silica, Titania, and Zirconia

article published in 2002

A Reaction Mechanism for the Nitrous Oxide Decomposition on Binuclear Oxygen Bridged Iron Sites in Fe-ZSM-5

article published in 2007

A Theoretical Investigation of the Selective Oxidation of Methanol to Formaldehyde on Isolated Vanadate Species Supported on Silica

A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2.

scientific article published in September 2005

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searches

scientific article

A growing string method for determining transition states: comparison to the nudged elastic band and string methods

scientific article

A high-yield approach to the sulfonation of methane to methanesulfonic acid initiated by H2O2 and a metal chloride

scientific article

A strategy for obtaining a more accurate transition state estimate using the growing string method

article

A study of the acid-catalyzed hydrolysis of cellulose dissolved in ionic liquids and the factors influencing the dehydration of glucose and the formation of humins

scientific article

A study of the mechanism and kinetics of cyclooctene epoxidation catalyzed by iron(III) tetrakispentafluorophenyl porphyrin

scientific article published in June 2005

A study of the redox properties of MoOx/SiO2.

scientific article

A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction

scientific article published on 4 April 2016

Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI.

scientific article published on 15 November 2012

Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

An Experimental and Density Functional Theory Study of the Interactions of CH4with H−ZSM-5

An efficient self-consistent field method for large systems of weakly interacting components.

scientific article

An in Situ Infrared Study of Dimethyl Carbonate Synthesis from Carbon Dioxide and Methanol over Zirconia

An in situ Al K-edge XAS investigation of the local environment of H+- and Cu+-exchanged USY and ZSM-5 zeolites

scientific article

An investigation into the mechanism and kinetics of dimethoxymethane carbonylation over FAU and MFI zeolites

An investigation of thin-film Ni-Fe oxide catalysts for the electrochemical evolution of oxygen

scientific article published on 12 August 2013

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

scientific article published in May 2008

Analysis of the Reaction Mechanism and Catalytic Activity of Metal-Substituted Beta Zeolite for the Isomerization of Glucose to Fructose

Aqueous-ammonia delignification of miscanthus followed by enzymatic hydrolysis to sugars

scientific article

Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation?

Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?

scientific article published on 01 December 2009

Atomic level control over surface species via a molecular precursor approach: isolated Cu(I) sites and Cu nanoparticles supported on mesoporous silica.

scientific article published in September 2004

Atomistic Investigations of the Effects of Si/Al Ratio and Al Distribution on the Adsorption Selectivity of n-Alkanes in Brønsted-Acid Zeolites

Automated Transition State Searches without Evaluating the Hessian

scientific article

Back Cover: Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media (ChemElectroChem 1/2016)

article by Shannon Klaus et al published January 2016 in ChemElectroChem

Band-gap energy as a descriptor of catalytic activity for propene oxidation over mixed metal oxide catalysts

scientific article

Biasing a transition state search to locate multiple reaction pathways

article

CO2 Electroreduction with Enhanced Ethylene and Ethanol Selectivity by Nanostructuring Polycrystalline Copper

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce.

scientific article

Catalysis research of relevance to carbon management: progress, challenges, and opportunities.

scientific article

Catalytic deconstruction of waste polyethylene with ethylene to form propylene

scientific article published on 30 September 2022

Catalytic upgrading of biomass-derived methyl ketones to liquid transportation fuel precursors by an organocatalytic approach

scientific article

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

Characterization of Isolated Ga3+ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl3

Chemical structure of vanadium-based contact formation on n-AlN

article

Comparison of cobalt-based nanoparticles as electrocatalysts for water oxidation

scientific article published on 13 October 2011

Comprehensive DFT Study of Nitrous Oxide Decomposition over Fe-ZSM-5

Comprehensive DFT study of nitrous oxide decomposition over Fe-ZSM-5.

scientific article published in February 2005

Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI

Control of the pilocarpine release rate through hydrogels by plasma treatment.

scientific article

Correction: Ga[OSi(O(t)Bu)3]3·THF, a thermolytic molecular precursor for high surface area gallium-containing silica materials of controlled dispersion and stoichiometry

scientific article published on 11 November 2016

Density functional theory analysis of the reaction pathway for methane oxidation to acetic acid catalyzed by Pd2+ in sulfuric acid

scientific article

Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states

scientific article

Differential Electrochemical Mass Spectrometer Cell Design for Online Quantification of Products Produced during Electrochemical Reduction of CO₂.

scientific article

Direct Observation of the Local Reaction Environment during the Electrochemical Reduction of CO2

scientific article published on 24 May 2018

Direct liquid-phase sulfonation of methane to methanesulfonic acid by SO3 in the presence of a metal peroxide

scientific article

Direct oxidation of methane to acetic acid catalyzed by Pd2+ and Cu2+ in the presence of molecular oxygen

scientific article published on 3 August 2004

Direct sulfonation of methane to methanesulfonic acid with SO2 using Ca salts as promoters

scientific article published in April 2003

Discovering Ce-rich oxygen evolution catalysts, from high throughput screening to water electrolysis

article published in 2014

Effect of Alcohol Structure on the Kinetics of Etherification and Dehydration over Tungstated Zirconia

scientific article published on 23 August 2018

Effect of zeolite framework type and Si/Al ratio on dimethoxymethane carbonylation

Effects of Brønsted-acid site proximity on the oligomerization of propene in H-MFI

Effects of Mn promotion on the activity and selectivity of Co/SiO2 for Fischer–Tropsch Synthesis

article published in 2012

Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature

Effects of Precursor Composition on the Local Structure of Cu Dispersed on Mesoporous Silica: A Detailed X-ray Absorption Spectroscopy Study

article

Effects of Si/Al ratio on the distribution of framework Al and on the rates of alkane monomolecular cracking and dehydrogenation in H-MFI.

scientific article published on 11 December 2013

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

scientific article

Effects of electrolyte, catalyst, and membrane composition and operating conditions on the performance of solar-driven electrochemical reduction of carbon dioxide

scientific article published in July 2015

Effects of ligand composition on the oxidative carbonylation of toluene to toluic acid catalyzed by Rh(III) complexes.

scientific article published in August 2009

Effects of methanol on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation and the creation of catalytically active species for the epoxidation of cyclooctene

scientific article published in July 2006

Effects of temperature and gas-liquid mass transfer on the operation of small electrochemical cells for the quantitative evaluation of CO2 reduction electrocatalysts

scientific article published in September 2016

Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme

Efficient exploration of reaction paths via a freezing string method

scientific article

Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method

scientific article published in December 2005

Electrochemical CO2 Reduction over Compressively Strained CuAg Surface Alloys with Enhanced Multi-Carbon Oxygenate Selectivity.

scientific article published on 7 October 2017

Electrochemical Study of the Energetics of the Oxygen Evolution Reaction at Nickel Iron (Oxy)Hydroxide Catalysts

article

Electron donation in the water-water hydrogen bond

scientific article

Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls

scientific article published on 01 January 2020

Enhanced Activity of Gold-Supported Cobalt Oxide for the Electrochemical Evolution of Oxygen ⬇️

scientific article published on March 17, 2011

Entropy of cellulose dissolution in water and in the ionic liquid 1-butyl-3-methylimidazolim chloride

scientific article published on 17 April 2012

Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [J. Chem. Phys. 140, 164115 (2014)]

scholarly article published in Journal of Chemical Physics

Ethane and propane dehydrogenation over PtIr/Mg(Al)O

Ethanol Conversion to Butadiene over Isolated Zinc and Yttrium Sites Grafted onto Dealuminated Beta Zeolite

scientific article published on 12 August 2020

Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media

article

Experimental and Theoretical Study of n-Butanal Self-Condensation over Ti Species Supported on Silica

Experimental and theoretical investigation of the oxidative carbonylation of toluene to toluic acid catalyzed by palladium(II) in the presence of vanadium and molecular oxygen

Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu

scientific article published on 01 March 2019

Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods

scientific article published on 08 October 2020

Factors Influencing the Activity, Selectivity, and Stability of Rh-Based Supported Ionic Liquid Phase (SILP) Catalysts for Hydroformylation of Propene

Factors and Dynamics of Cu Nanocrystal Reconstruction under CO<sub>2</sub> Reduction

scientific article published on 14 October 2019

Fast evaluation of a linear number of local exchange matrices

Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials

From Sugars to Wheels: The Conversion of Ethanol to 1,3-Butadiene over Metal-Promoted Magnesia-Silicate Catalysts

scientific article published on 19 May 2016

Front Cover: Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory (ChemPhysChem 4/2018)

Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation.

scientific article published on 13 July 2014

Ga[OSi(O(t)Bu)3]3·THF, a thermolytic molecular precursor for high surface area gallium-containing silica materials of controlled dispersion and stoichiometry

scientific article

Gas-Phase Hydroformylation of Propene over Silica-Supported PPh3-Modified Rhodium Catalysts

article published in 2011

Heterogenized Pyridine-Substituted Cobalt(II) Phthalocyanine Yields Reduction of CO2 by Tuning the Electron Affinity of the Co Center

scientific article published on 23 January 2020

Highly selective condensation of biomass-derived methyl ketones as a source of aviation fuel

scientific article published on 17 April 2015

How to Chemically Tailor Metal-Porphyrin-Like Active Sites on Carbon Nanotubes and Graphene for Minimal Overpotential in the Electrochemical Oxygen Evolution and Oxygen Reduction Reactions

Hydrogenation of butanal over silica-supported Shvo’s catalyst and its use for the gas-phase conversion of propene to butanol via tandem hydroformylation and hydrogenation

Hydrolysis of Electrolyte Cations Enhances the Electrochemical Reduction of CO2 over Ag and Cu.

scientific article

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

scientific article published on 4 April 2016

Identification of highly active Fe sites in (Ni,Fe)OOH for electrocatalytic water splitting

scientific article

Identification of hydroperoxy species as reaction intermediates in the electrochemical evolution of oxygen on gold

scientific article published in June 2010

Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides

scholarly article by Mónica García-Mota et al published 21 September 2012 in Journal of Physical Chemistry C

Improved Fermi operator expansion methods for fast electronic structure calculations

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride

In Situ Formation of Wilkinson-Type Hydroformylation Catalysts: Insights into the Structure, Stability, and Kinetics of Triphenylphosphine- and Xantphos-Modified Rh/SiO2

In situ UV-visible spectroscopic measurements of kinetic parameters and active sites for catalytic oxidation of alkanes on vanadium oxides

scientific article published in February 2005

Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications

scientific article

Influence of Atomic Surface Structure on the Activity of Ag for the Electrochemical Reduction of CO2 to CO

Influence of solvent composition on the kinetics of cyclooctene epoxidation by hydrogen peroxide catalyzed by iron(III) [tetrakis(pentafluorophenyl)] porphyrin chloride [(F20TPP)FeCl].

scientific article published in March 2006

Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI

Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO2 on Copper?

scientific article published on 17 January 2018

Liquid-phase oxidation of alkylaromatics by a H-atom transfer mechanism with a new heterogeneous CoSBA-15 catalyst

scientific article published on 4 July 2005

Magic-angle-spinning NMR spectroscopy of gels

Mechanism and Kinetics of Ethanol Coupling to Butanol over Hydroxyapatite

Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga/H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCl3

scientific article published on 14 January 2019

Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products

Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models

scientific article published on 2 October 2017

Mechanistic studies of the hydroamination of norbornene with electrophilic platinum complexes: the role of proton transfer.

scientific article published in December 2008

Mechanistic study of iron(III) [tetrakis(pentafluorophenyl)porphyrin triflate (F(20)TPP)Fe(OTf) catalyzed cyclooctene epoxidation by hydrogen peroxide

scientific article

Modeling gas-diffusion electrodes for CO2 reduction

scientific article published on 01 June 2018

Nanoporous gold assemblies of calixarene-phosphine-capped colloids

scientific article published on 6 September 2017

Nature, density, and catalytic role of exposed species on dispersed VOx/CrOx/Al2O3 catalysts.

scientific article published in February 2006

Nitrous oxide decomposition and surface oxygen formation on Fe-ZSM-5

Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: a comprehensive DFT study

scientific article published in August 2006

Non-Oxidative Dehydrogenation Pathways for the Conversion of C2 -C4 Alcohols to Carbonyl Compounds

scientific article published on 23 October 2015

Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces

scientific article published on 23 May 2018

Novel Strategies for the Production of Fuels, Lubricants, and Chemicals from Biomass

scientific article

Novel pathways for fuels and lubricants from biomass optimized using life-cycle greenhouse gas assessment

scientific article

On the chemical state of Co oxide electrocatalysts during alkaline water splitting.

scientific article published in October 2013

One-pot synthesis of alcohols from olefins catalyzed by rhodium and ruthenium complexes

Optimizing C–C Coupling on Oxide-Derived Copper Catalysts for Electrochemical CO2 Reduction

Oxidative carbonylation of benzotrifluoride to form trifluoromethylbenzoic acid

article published in 2009

Oxidative dehydrogenation of propane over V2O5/MoO3/Al2O3 and V2O5/Cr2O3/Al2O3: structural characterization and catalytic function

scientific article published in May 2005

Platinum-based catalysts for the hydroamination of olefins with sulfonamides and weakly basic anilines

scientific article

Preferential interactions between lithium chloride and glucan chains in N,N-dimethylacetamide drive cellulose dissolution

scientific article published on 20 March 2013

Preparation and characterization of high-surface-area Bi(1-x)/3V(1-x)Mo(x)O4 catalysts

scientific article published on 15 January 2014

Preparation of benzoyl fluoride from benzotrifluoride catalyzed by niobium oxide

scholarly article by Joseph Zakzeski et al published May 2009 in Applied Catalysis A: General

Production of Biomass-Based Automotive Lubricants by Reductive Etherification

scientific article published on 12 April 2017

Promoter Effects of Alkali Metal Cations on the Electrochemical Reduction of Carbon Dioxide.

scientific article published on 24 July 2017

Propanol Amination over Supported Nickel Catalysts: Reaction Mechanism and Role of the Support

scholarly article

Propene Oligomerization using Alkali Metal- and Nickel-Exchanged Mesoporous Aluminosilicate Catalysts

scholarly article by Anton N. Mlinar et al published 20 December 2013 in ACS Catalysis

Propene oligomerization over Ni-exchanged Na-X zeolites

Pt−Ag Catalyst System for Hydroarylations with Unactivated Arenes and Olefins

Quantitative analysis of hydrogen peroxide by 1H NMR spectroscopy

scientific article published on 09 March 2005

Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons

Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study

scientific article published on August 2010

Quantum mechanical modeling of catalytic processes

scientific article published on January 2011

Quantum mechanical single molecule partition function from path integral Monte Carlo simulations

scientific article published in June 2006

Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates

scientific article

Rate constants from the reaction path Hamiltonian. II. Nonseparable semiclassical transition state theory

scientific article

Reaction mechanism of the selective reduction of CO2 to CO by a tetraaza [CoIIN4H]2+ complex in the presence of protons

scientific article published on 01 September 2018

Recovery of glucose from an aqueous ionic liquid by adsorption onto a zeolite-based solid

Reduction of Progesterone Release Rate Through Silicone Membranes by Plasma Polymerization

scientific article published on 01 January 1977

Response to "Impact of Zeolite Structure on Entropic-Enthalpic Contributions to Alkane Monomolecular Cracking: An IR Operando Study"

scientific article published on 02 May 2019

Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons ⬇️

scientific article published on October 28, 2012

Role of Catalyst Preparation on the Electrocatalytic Activity of Ni1–xFexOOH for the Oxygen Evolution Reaction

Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites

scientific article published on 20 May 2011

Selective Propene Oligomerization with Nickel(II)-Based Metal–Organic Frameworks

scholarly article by Anton N. Mlinar et al published 30 January 2014 in ACS Catalysis

Selective hydrogenation of furan-containing condensation products as a source of biomass-derived diesel additives

scientific article published on 28 August 2014

Siloxyaluminate and Siloxygallate Complexes as Models for Framework and Partially-Hydrolyzed Framework Sites in Zeolites and Zeotypes

scientific article published on 14 September 2020

Size and composition control of Pt-In nanoparticles prepared by seed-mediated growth using bimetallic seeds

scientific article published on 9 February 2012

Size-Dependent Activity of Co3O4 Nanoparticle Anodes for Alkaline Water Electrolysis

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

scientific article published on 28 August 2021

Spectroscopic investigation of the species involved in the rhodium-catalyzed oxidative carbonylation of toluene to toluic acid

scientific article published on 21 August 2009

Standards and Protocols for Data Acquisition and Reporting for Studies of the Electrochemical Reduction of Carbon Dioxide

article published in 2018

Stoichiometric and Catalytic Arene Activations by Platinum Complexes Containing Bidentate Monoanionic Nitrogen-Based Ligands

Stoichiometric and Catalytic Reactions Involving Si−H Bond Activations by Rh and Ir Complexes Containing a Pyridylindolide Ligand

Structure and Properties of Oxidative Dehydrogenation Catalysts Based on MoO3/Al2O3

Studies of N2O Adsorption and Decomposition on Fe–ZSM-5

Study of the elementary processes involved in the selective oxidation of methane over MoOx/SiO2.

scientific article published in February 2006

Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes

scientific article published on 6 November 2013

Surfactant-free preparation of supported cubic platinum nanoparticles

scientific article published on 09 January 2012

Syntheses of biodiesel precursors: sulfonic acid catalysts for condensation of biomass-derived platform molecules

scientific article published on 5 March 2014

Synthesis and Characterization of Supported Cobalt-Manganese Nanoparticles as Model Catalysts for Fischer-Tropsch Synthesis

scholarly article by Sebastian Werner et al published 22 August 2014 in ChemCatChem

Synthesis and Study of Heterobimetallic Complexes Supported by a Ferrocene-Based Bisphosphine−Diamine Ligand

Synthesis of Biomass-Derived Ethers for Use as Fuels and Lubricants

scientific article published on 24 June 2019

Synthesis of mixed acid anhydrides from methane and carbon dioxide in acid solvents.

scientific article published in September 2003

Synthesis of precursors to ethylene glycol from formaldehyde and methyl formate catalyzed by heteropoly acids

Synthesis, characterization, and catalytic performance of single-site iron(III) centers on the surface of SBA-15 silica

scientific article published in November 2002

Tailoring Metal-Porphyrin-Like Active Sites on Graphene to Improve the Efficiency and Selectivity of Electrochemical CO2 Reduction

Tailoring the Cooperative Acid-Base Effects in Silica-Supported Amine Catalysts: Applications in the Continuous Gas-Phase Self-Condensation ofn-Butanal

The Effect of Noncatalytic Cations on the Activity and Selectivity of Nickel-Exchanged X Zeolites for Propene Oligomerization

scholarly article by Anton N. Mlinar et al published 14 June 2013 in ChemCatChem

The effect of electric field gradient asymmetry on motionally averaged spin-1 powder patterns.

scientific article

The impact of nanoscience on heterogeneous catalysis

scientific article

The kinetics of gas-phase propene hydroformylation over a supported ionic liquid-phase (SILP) rhodium catalyst

The local environment of Cu+ in Cu-Y zeolite and its relationship to the synthesis of dimethyl carbonate.

scientific article published in June 2006

The role of hydrogen during Pt-Ga nanocatalyst formation

scientific article published on 8 January 2016

The role of hydroxyl group acidity on the activity of silica-supported secondary amines for the self-condensation of n-butanal

scientific article

The role of lattice oxygen in the oxidative dehydrogenation of ethane on alumina-supported vanadium oxide.

scientific article published on 11 May 2009

Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites

Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5

Theoretical Simulation of n-Alkane Cracking on Zeolites

Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA

Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water

scientific article published on 30 August 2013

Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation

scientific article

Thermodynamic and achievable efficiencies for solar-driven electrochemical reduction of carbon dioxide to transportation fuels

scientific article

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

scientific article

Thermodynamics of cellulose solvation in water and the ionic liquid 1-butyl-3-methylimidazolim chloride

scientific article published on 28 October 2011

Thermolytic Molecular Precursor Route to Active and Selective Vanadia–Zirconia Catalysts for the Oxidative Dehydrogenation of Propane

Trace Levels of Copper in Carbon Materials Show Significant Electrochemical CO2 Reduction Activity

Transition state-finding strategies for use with the growing string method.

scientific article published in June 2009

Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory

Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory.

scientific article

Understanding Multi-Ion Transport Mechanisms in Bipolar Membranes

scientific article published on 10 November 2020

Understanding cation effects in electrochemical CO2 reduction

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

scientific article published on 27 July 2007

Upgrading Lignocellulosic Products to Drop-In Biofuels via Dehydrogenative Cross-Coupling and Hydrodeoxygenation Sequence

scientific article

Vapor-phase carbonylation of dimethoxymethane over H-Faujasite

scientific article

Viscosities of the mixtures of 1-ethyl-3-methylimidazolium chloride with water, acetonitrile and glucose: a molecular dynamics simulation and experimental study

scientific article published in May 2010

Watching catalysts at work

scientific article published in Nature

Water oxidation catalysis via immobilization of the dimanganese complex [Mn2(μ-O)2Cl(μ-O2CCH3)(bpy)2(H2O)](NO3)2 onto silica

scientific article published on 17 July 2013

Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals

article by Shaama Mallikarjun Sharada et al published 2 March 2015 in Molecular Physics

Weak Interligand Interactions with Major Structural Consequences in Rh(CO)2(CF3COO)3

X-ray Absorption Fine Structure Analysis of the Local Environment of Fe in Fe/Al−MFI

Zeolite-Catalyzed Isobutene Amination: Mechanism and Kinetics

scholarly article

n-Butane dehydrogenation over Pt/Mg(In)(Al)O

p-Type Transparent Conducting Oxide/n-Type Semiconductor Heterojunctions for Efficient and Stable Solar Water Oxidation

scientific article published on 21 July 2015

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