Second-Sphere Lattice Effects in Copper and Iron Zeolite Catalysis

Confinement-Driven “Flexible” Acidity Properties of Porous Zeolite Catalysts with Varied Probe-Assisted Solid-State NMR Spectroscopy

(2021) Yao Xiao et al.   Journal of Physical Chemistry C

Spectroscopic Definition of a Highly Reactive Site in Cu-CHA for Selective Methane Oxidation: Tuning a Mono-μ-Oxo Dicopper(II) Active Site for Reactivity

(2021) Hannah M. Rhoda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct coordination of pterin to FeII enables neurotransmitter biosynthesis in the pterin-dependent hydroxylases

(2021) Shyam R. Iyer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Coordination and activation of nitrous oxide by iron zeolites

(2021) Max L. Bols et al.   Nature Catalysis

Mechanisms of O2 Activation by Mononuclear Non-Heme Iron Enzymes

(2021) Edward I. Solomon et al.   BIOCHEMISTRY

Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations

(2021) Luis Paulo M. Freitas et al.   LANGMUIR

Self-assembled iron-containing mordenite monolith for carbon dioxide sieving

(2021) Yu Zhou et al.   SCIENCE

Cage effects control the mechanism of methane hydroxylation in zeolites

(2021) Benjamin E. R. Snyder et al.   SCIENCE

Selective Formation of α-Fe(II) Sites on Fe-Zeolites through One-Pot Synthesis

(2021) Max L. Bols et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nuclear Resonance Vibrational Spectroscopic Definition of the Fe(IV)2 Intermediate Q in Methane Monooxygenase and Its Reactivity

(2021) Ariel Benjamin Jacobs et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Glycogen synthase kinase 3 drives thymocyte egress by suppressing β-catenin activation of Akt

(2021) Chenfeng Liu et al.   Science Advances

Guidelines for the use and interpretation of adsorption isotherm models: A review

(2020) Mohammad A. Al-Ghouti et al.   JOURNAL OF HAZARDOUS MATERIALS

Dioxygen dissociation over man-made system at room temperature to form the active α-oxygen for methane oxidation

(2020) Edyta Tabor et al.   Science Advances

Water Is the Oxygen Source for Methanol Produced in Partial Oxidation of Methane in a Flow Reactor over Cu-SSZ-13

(2020) Aibolat Koishybay et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework

(2020) Julia Oktawiec et al.   Nature Communications

State of the Art and Perspectives of Hierarchical Zeolites: Practical Overview of Synthesis Methods and Use in Catalysis

(2020) Dorien Kerstens et al.   ADVANCED MATERIALS

Autoreduction of Copper in Zeolites: Role of Topology, Si/Al ratio and Copper Loading

(2019) Vitaly L. Sushkevich et al.   Journal of Physical Chemistry C

Continuous Partial Oxidation of Methane to Methanol Catalyzed by Diffusion-Paired Copper Dimers in Copper-Exchanged Zeolites

(2019) Kimberly T. Dinh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis–Structure–Activity Relations in Fe-CHA for C–H Activation: Control of Al Distribution by Interzeolite Conversion

(2019) Julien Devos et al.   CHEMISTRY OF MATERIALS

Synthesis of Engineered Zeolitic Materials: From Classical Zeolites to Hierarchical Core-Shell Materials

(2018) Nima Masoumifard et al.   ADVANCED MATERIALS

Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites

(2018) Erum Mansoor et al.   CATALYSIS TODAY

Semi-solid and solid frustrated Lewis pair catalysts

(2018) Yuanyuan Ma et al.   CHEMICAL SOCIETY REVIEWS

Engineering of Transition Metal Catalysts Confined in Zeolites

(2018) Nikolay Kosinov et al.   CHEMISTRY OF MATERIALS

Second-Sphere Effects on Methane Hydroxylation in Cu-Zeolites

(2018) Benjamin E. R. Snyder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

(2018) Benjamin E. R. Snyder et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C–H Bond

(2018) Max L. Bols et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of selective benzene hydroxylation catalyzed by iron-containing zeolites

(2018) Benjamin E. R. Snyder et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations

(2017) Simon D. Hallaert et al.   INORGANIC CHEMISTRY

Thermodynamics of a μ-oxo Dicopper(II) Complex for Hydrogen Atom Abstraction

(2017) Ghazanfar Ali et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2

(2017) Martin Srnec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Applications of molecular simulations for separation and adsorption in zeolites

(2017) Amira Abdelrasoul et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Metalloprotein entatic control of ligand-metal bonds quantified by ultrafast x-ray spectroscopy

(2017) Michael W. Mara et al.   SCIENCE

Selective anaerobic oxidation of methane enables direct synthesis of methanol

(2017) Vitaly L. Sushkevich et al.   SCIENCE

Dynamic multinuclear sites formed by mobilized copper ions in NOxselective catalytic reduction

(2017) Christopher Paolucci et al.   SCIENCE

Solid frustrated-Lewis-pair catalysts constructed by regulations on surface defects of porous nanorods of CeO2

(2017) Sai Zhang et al.   Nature Communications

Introducing Catalytic Diversity into Single-Site Chabazite Zeolites of Fixed Composition via Synthetic Control of Active Site Proximity

(2017) John R. Di Iorio et al.   ACS Catalysis

Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems

(2017) Evgeny A. Pidko   ACS Catalysis

Roles of Zeolite Confinement and Cu–O–Cu Angle on the Direct Conversion of Methane to Methanol by [Cu2(μ-O)]2+-Exchanged AEI, CHA, AFX, and MFI Zeolites

(2017) M. Haris Mahyuddin et al.   ACS Catalysis

Consideration of the Aluminum Distribution in Zeolites in Theoretical and Experimental Catalysis Research

(2017) Brandon C. Knott et al.   ACS Catalysis

Isothermal Cyclic Conversion of Methane into Methanol over Copper-Exchanged Zeolite at Low Temperature

(2016) Patrick Tomkins et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Catalytic conversion of methane to methanol on Cu-SSZ-13 using N2O as oxidant

(2016) B. Ipek et al.   CHEMICAL COMMUNICATIONS

To rebound or dissociate? This is the mechanistic question in C–H hydroxylation by heme and nonheme metal–oxo complexes

(2016) Kyung-Bin Cho et al.   CHEMICAL SOCIETY REVIEWS

Controlling the Isolation and Pairing of Aluminum in Chabazite Zeolites Using Mixtures of Organic and Inorganic Structure-Directing Agents

(2016) John R. Di Iorio et al.   CHEMISTRY OF MATERIALS

Location of Framework Al Atoms in the Channels of ZSM-5: Effect of the (Hydrothermal) Synthesis

(2016) Veronika Pashkova et al.   CHEMISTRY-A EUROPEAN JOURNAL

A tale of two methane monooxygenases

(2016) Matthew O. Ross et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Beyond ferryl-mediated hydroxylation: 40 years of the rebound mechanism and C–H activation

(2016) Xiongyi Huang et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

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

(2016) Amber Janda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2016) Christopher Paolucci et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H Atom Abstraction Reactivity

(2016) Martin Srnec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling Non-Heme Iron Halogenases: High-Spin Oxoiron(IV)–Halide Complexes That Halogenate C–H Bonds

(2016) Mayank Puri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pore Environment Effects on Catalytic Cyclohexane Oxidation in Expanded Fe2(dobdc) Analogues

(2016) Dianne J. Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The active site of low-temperature methane hydroxylation in iron-containing zeolites

(2016) Benjamin E. R. Snyder et al.   NATURE

The broadening reach of frustrated Lewis pair chemistry

(2016) D. W. Stephan   SCIENCE

Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

(2016) Florian Göltl et al.   ACS Catalysis

Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites

(2016) Ambarish R. Kulkarni et al.   ACS Catalysis

Catalytic Oxidation of Methane into Methanol over Copper-Exchanged Zeolites with Oxygen at Low Temperature

(2016) Karthik Narsimhan et al.   ACS Central Science

Structural snapshots of the SCR reaction mechanism on Cu-SSZ-13

(2015) Tobias Günter et al.   CHEMICAL COMMUNICATIONS

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Probing zeolites by vibrational spectroscopies

(2015) Silvia Bordiga et al.   CHEMICAL SOCIETY REVIEWS

Recent advances in automotive catalysis for NOx emission control by small-pore microporous materials

(2015) A. M. Beale et al.   CHEMICAL SOCIETY REVIEWS

An Adsorption Study of CH4 on ZSM-5, MOR, and ZSM-12 Zeolites

(2015) Yiwei Zhang et al.   Journal of Physical Chemistry C

Frustrated Lewis Pairs

(2015) Douglas W. Stephan   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spectroscopic Definition of the Copper Active Sites in Mordenite: Selective Methane Oxidation

(2015) Pieter Vanelderen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single-site trinuclear copper oxygen clusters in mordenite for selective conversion of methane to methanol

(2015) Sebastian Grundner et al.   Nature Communications

An Inner-/Outer-Sphere Stabilized Sn Active Site in β-Zeolite: Spectroscopic Evidence and Kinetic Consequences

(2015) Jan Dijkmans et al.   ACS Catalysis

Copper Active Sites in Biology

(2014) Edward I. Solomon et al.   CHEMICAL REVIEWS

First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study

(2014) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Spectroscopy and Redox Chemistry of Copper in Mordenite

(2014) Pieter Vanelderen et al.   CHEMPHYSCHEM

Interaction of NH3 with Cu-SSZ-13 Catalyst: A Complementary FTIR, XANES, and XES Study

(2014) Filippo Giordanino et al.   Journal of Physical Chemistry Letters

Primary Amine Stabilization of a Dicopper(III) Bis(μ-oxo) Species: Modeling the Ligation in pMMO

(2014) Cooper Citek et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

[Cu2O]2+ Active Site Formation in Cu–ZSM-5: Geometric and Electronic Structure Requirements for N2O Activation

(2014) Ming-Li Tsai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Geometric and Electronic Structure Contributions to Function in Non-heme Iron Enzymes

(2013) Edward I. Solomon et al.   ACCOUNTS OF CHEMICAL RESEARCH

The role of pore size on the thermal stability of zeolite supported Cu SCR catalysts

(2013) Philip G. Blakeman et al.   CATALYSIS TODAY

Access to a CuII–O–CuII Motif: Spectroscopic Properties, Solution Structure, and Reactivity

(2013) Peter Haack et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2

(2013) Shaun D. Wong et al.   NATURE

Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis

(2012) J. Dědeček et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Unusual Complete Reduction of Cu2+ Species in Cu-ZSM-5 Zeolites under Vacuum Treatment at High Temperature

(2012) Manlio Occhiuzzi et al.   CHEMISTRY OF MATERIALS

High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy

(2012) Aidan R. McDonald et al.   COORDINATION CHEMISTRY REVIEWS

Effects of hydrothermal aging on NH3-SCR reaction over Cu/zeolites

(2012) Ja Hun Kwak et al.   JOURNAL OF CATALYSIS

Unconventional, Highly Selective CO2 Adsorption in Zeolite SSZ-13

(2012) Matthew R. Hudson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

 -Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity

(2012) M. Srnec et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure/function correlations among coupled binuclear copper proteins through spectroscopic and reactivity studies of NspF

(2012) J. W. Ginsbach et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Stable Molecular Entity Derived from Rare Iron(II) Minerals: The Square-Planar High-Spin-d6 FeIIO4 Chromophore

(2011) Xaver Wurzenberger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Modeling the cis-Oxo-Labile Binding Site Motif of Non-Heme Iron Oxygenases: Water Exchange and Oxidation Reactivity of a Non-Heme Iron(IV)-Oxo Compound Bearing a Tripodal Tetradentate Ligand

(2011) Anna Company et al.   CHEMISTRY-A EUROPEAN JOURNAL

Understanding Hydrogen Atom Transfer: From Bond Strengths to Marcus Theory

(2010) James M. Mayer   ACCOUNTS OF CHEMICAL RESEARCH

The ammonia selective catalytic reduction activity of copper-exchanged small-pore zeolites

(2010) Dustin W. Fickel et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study

(2010) Stepan Sklenak et al.   JOURNAL OF CATALYSIS

Excellent activity and selectivity of Cu-SSZ-13 in the selective catalytic reduction of NOx with NH3

(2010) Ja Hun Kwak et al.   JOURNAL OF CATALYSIS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The Crystal Structure of a High-Spin Oxoiron(IV) Complex and Characterization of Its Self-Decay Pathway

(2010) Jason England et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carboxylate as the Protonation Site in (Peroxo)diiron(III) Model Complexes of Soluble Methane Monooxygenase and Related Diiron Proteins

(2010) Loi H. Do et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxygen Precursor to the Reactive Intermediate in Methanol Synthesis by Cu-ZSM-5

(2010) Pieter J. Smeets et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Non-Metal-Mediated Homogeneous Hydrogenation of CO2 to CH3OH

(2009) Andrew E. Ashley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Frustrated Lewis Pairs: Metal-free Hydrogen Activation and More

(2009) Douglas W. Stephan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Low-Molecular-Weight Analogues of the Soluble Methane Monooxygenase (sMMO): From the Structural Mimicking of Resting States and Intermediates to Functional Models

(2009) Inke Siewert et al.   CHEMISTRY-A EUROPEAN JOURNAL

Role of the Fe-zeolite structure and iron state in the N2O decomposition: Comparison of Fe-FER, Fe-BEA, and Fe-MFI catalysts

(2009) K. Jíša et al.   JOURNAL OF CATALYSIS

Geometric and electronic structure differences between the type 3 copper sites of the multicopper oxidases and hemocyanin/tyrosinase

(2009) J. Yoon et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A [Cu2O]2+core in Cu-ZSM-5, the active site in the oxidation of methane to methanol

(2009) Julia S. Woertink et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

“Frustrated Lewis pairs”: a concept for new reactivity and catalysis

(2008) Douglas W. Stephan   ORGANIC & BIOMOLECULAR CHEMISTRY

Insights into the P-to-Q conversion in the catalytic cycle of methane monooxygenase from a synthetic model system

(2008) G. Xue et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA