How and Why Do Cluster Size, Charge State, and Ligands Affect the Course of Metal-Mediated Gas-Phase Activation of Methane?

Platinum Group Metal Clusters: From Gas-Phase Structures and Reactivities towards Model Catalysts

(2014) Dan J. Harding et al.   CHEMISTRY-A EUROPEAN JOURNAL

Activation of Methane by FeO+: Determining Reaction Pathways through Temperature-Dependent Kinetics and Statistical Modeling

(2014) Shaun G. Ard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Methane to Light Hydrocarbons via Oxidative Methane Coupling: Lessons from the Past to Search for a Selective Heterogeneous Catalyst

(2014) E. E. Wolf   Journal of Physical Chemistry Letters

Main-Group Compounds Selectively Oxidize Mixtures of Methane, Ethane, and Propane to Alcohol Esters

(2014) B. G. Hashiguchi et al.   SCIENCE

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

(2013) Xiao-Feng Yang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Methane Coupling over Magnesium Oxide: How Doping Can Work

(2013) Pierre Schwach et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient Oxidation of Methane to Methanol by Dioxygen Mediated by Tricopper Clusters

(2013) Sunney I. Chan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Isomer-Selective Thermal Activation of Methane in the Gas Phase by [HMO]+and [M(OH)]+(M=Ti and V)

(2013) Robert Kretschmer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Green Carbon Science: Scientific Basis for Integrating Carbon Resource Processing, Utilization, and Recycling

(2013) Mingyuan He et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

New Insights into the Oxidative Coupling of Methane from Spatially Resolved Concentration and Temperature Profiles

(2013) Bahman Zohour et al.   ChemCatChem

Catalytic Oxidation of Light Alkanes (C1–C4) by Heteropoly Compounds

(2013) Miao Sun et al.   CHEMICAL REVIEWS

Thermal Methane Activation by a Binary V-Nb Transition-Metal Oxide Cluster Cation: A Further Example for the Crucial Role of Oxygen-Centered Radicals

(2013) Zhe-Chen Wang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanistic Aspects of Gas-Phase Hydrogen-Atom Transfer from Methane to [CO].+and [SiO].+: Why Do They Differ?

(2013) Nicolas Dietl et al.   CHEMISTRY-A EUROPEAN JOURNAL

Composition and size dependent methane dehydrogenation on binary gold–palladium clusters

(2013) Sandra M. Lang et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

An anatomy of the two-state reactivity concept: Personal reminiscences in memoriam of Detlef Schröder

(2013) Sason Shaik   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Theoretical Views on Activation of Methane Catalyzed by Hf2+ and Oxidation of CO (x1Σ+) by N2O (x1Σ+) Catalyzed by HfO2+ and TaO2+

(2013) Jingyan Nian et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Methane C–H Bond Activation by “Naked” Alkali Metal Imidyl and Alkaline Earth Metal Imide Complexes. The Role of Ligand Spin and Nucleophilicity

(2013) Bruce M. Prince et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structures of the Dehydrogenation Products of Methane Activation by 5d Transition Metal Cations

(2013) V. J. F. Lapoutre et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Activation and Catalytic Dehydrogenation of Methane on Small Pdx+ and PdxO+ Clusters

(2013) Sandra M. Lang et al.   Journal of Physical Chemistry C

CO Oxidation on Supported Single Pt Atoms: Experimental and ab Initio Density Functional Studies of CO Interaction with Pt Atom on θ-Al2O3(010) Surface

(2013) Melanie Moses-DeBusk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Emerging green chemical technologies for the conversion of CH4 to value added products

(2013) P. Venkata Laxma Reddy et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Comparison of methane activation and catalytic ethylene formation on free gold and palladium dimer cations: product binding determines the catalytic turnover

(2013) Sandra M. Lang et al.   Catalysis Science & Technology

Activation of Methane by Os+: Guided-Ion-Beam and Theoretical Studies

(2013) P. B. Armentrout et al.   ChemPlusChem

Direct conversion of natural gas to higher hydrocarbons: A review

(2013) Sachchit Majhi et al.   Journal of Energy Chemistry

A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital-Selection Rules

(2012) Dandamudi Usharani et al.   ACCOUNTS OF CHEMICAL RESEARCH

Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way

(2012) Wenzhen Lai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Vacuum Ultraviolet Photoionization Studies of PtCH2and H-Pt-CH3: A Potential Energy Surface for the Pt+CH4Reaction

(2012) Manori Perera et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Towards Oil Independence Through Renewable Methanol Chemistry

(2012) George A. Olah   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal Reactions of YAlO3+.with Methane: Increasing the Reactivity of Y2O3+.and the Selectivity of Al2O3+.by Doping

(2012) Jia-Bi Ma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Direct Conversion of Methane into Formaldehyde Mediated by [Al2O3].+ at Room Temperature

(2012) Zhe-Chen Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal Hydrogen-Atom Transfer from Methane: The Role of Radicals and Spin States in Oxo-Cluster Chemistry

(2012) Nicolas Dietl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effects of Ligands, Cluster Size, and Charge State in Gas-Phase Catalysis: A Happy Marriage of Experimental and Computational Studies

(2012) Maria Schlangen et al.   CATALYSIS LETTERS

Redox-active ligands in catalysis

(2012) Oana R. Luca et al.   CHEMICAL SOCIETY REVIEWS

Thermal Ammonia Activation by Cationic Transition-Metal Hydrides of the First Row - Small but Mighty

(2012) Robert Kretschmer et al.   Chemistry-An Asian Journal

Oxidative Methane Upgrading

(2012) Ceri Hammond et al.   ChemSusChem

A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+

(2012) O. Lakuntza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gas phase metal cluster model systems for heterogeneous catalysis

(2012) Sandra M. Lang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

(2012) E. Rezabal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Single-atom active sites on metal-organic frameworks

(2012) M. Ranocchiari et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Atomically Dispersed Supported Metal Catalysts

(2012) Maria Flytzani-Stephanopoulos et al.   Annual Review of Chemical and Biomolecular Engineering

Methane: a new frontier in organometallic chemistry

(2012) Vincent N. Cavaliere et al.   Chemical Science

C–H Bond Activation by Oxygen-Centered Radicals over Atomic Clusters

(2011) Xun-Lei Ding et al.   ACCOUNTS OF CHEMICAL RESEARCH

Generation, Reactivity Towards Hydrocarbons, and Electronic Structure of Heteronuclear Vanadium Phosphorous Oxygen Cluster Ions

(2011) Nicolas Dietl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Diatomic [CuO]+ and Its Role in the Spin-Selective Hydrogen- and Oxygen-Atom Transfers in the Thermal Activation of Methane

(2011) Nicolas Dietl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Activated Methane on Small Cationic Platinum Clusters

(2011) Dan J. Harding et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chemistry with Methane: Concepts Rather than Recipes

(2011) Helmut Schwarz   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chemistry’s Role in Regenerative Energy

(2011) Robert Schlögl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CO Oxidation as a Prototypical Reaction for Heterogeneous Processes

(2011) Hans-Joachim Freund et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanistic Aspects and Elementary Steps of NH Bond Activation of Ammonia and CN Coupling Induced by Gas-Phase Ions: A Combined Experimental/Computational Exercise

(2011) Robert Kretschmer et al.   CHEMISTRY-A EUROPEAN JOURNAL

Methane Activation by Yttrium-Doped Vanadium Oxide Cluster Cations: Local Charge Effects

(2011) Zi-Yu Li et al.   CHEMISTRY-A EUROPEAN JOURNAL

Thermal Activation of Methane and Ethene by Bare MO.+ (M=Ge, Sn, and Pb): A Combined Theoretical/Experimental Study

(2011) Kai Chen et al.   CHEMISTRY-A EUROPEAN JOURNAL

Methane activation and partial oxidation on free gold and palladium clusters: Mechanistic insights into cooperative and highly selective cluster catalysis

(2011) Sandra M. Lang et al.   FARADAY DISCUSSIONS

Probing elementary steps of nickel-mediated bond activation in gas-phase reactions: Ligand- and cluster-size effects

(2011) Maria Schlangen et al.   JOURNAL OF CATALYSIS

Electronic and vibrational spectroscopy of intermediates in methane-to-methanol conversion by CoO+

(2011) Gokhan Altinay et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum chemical assessment of the binding energy of CuO+

(2011) Elixabete Rezabal et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature-Tunable Selective Methane Catalysis on Au2+: From Cryogenic Partial Oxidation Yielding Formaldehyde to Cold Ethylene Production

(2011) Sandra M. Lang et al.   Journal of Physical Chemistry C

Gas-Phase Reactions of the Bare Th2+and U2+Ions with Small Alkanes, CH4, C2H6, and C3H8: Experimental and Theoretical Study of Elementary Organoactinide Chemistry

(2011) Emanuela Di Santo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of the Oxygen-Rich Cluster Cation Al2O7+and its Reactivity toward Methane and Water

(2011) Zhe-Chen Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermal C−H Bond Activation of Benzene, Toluene, and Methane with Cationic [M(X)(bipy)]+(M = Ni, Pd, Pt; X = CH3, Cl; bipy = 2,2′-bipyridine): A Mechanistic Study

(2011) Burkhard Butschke et al.   ORGANOMETALLICS

Gas-phase reactions of doubly charged actinide cations with alkanes and alkenes—probing the chemical activity of 5f electrons from Th to Cm

(2011) Joaquim Marçalo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Characterization and reactivity of oxygen-centred radicals over transition metal oxide clusters

(2011) Yan-Xia Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Can a Single Atom Serve as the Active Site in Some Heterogeneous Catalysts?

(2011) John Meurig Thomas et al.   TOPICS IN CATALYSIS

Understanding Hydrogen Atom Transfer: From Bond Strengths to Marcus Theory

(2010) James M. Mayer   ACCOUNTS OF CHEMICAL RESEARCH

Methane Activation and Catalytic Ethylene Formation on Free Au2+

(2010) Sandra M. Lang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal Activation of Methane by Diatomic Metal Oxide Radical Cations: PbO+⋅ as One of the Missing Pieces

(2010) Xinhao Zhang et al.   ChemCatChem

Hydrogen-atom abstraction from methane by stoichiometric early transition metal oxide cluster cations

(2010) Yan-Xia Zhao et al.   CHEMICAL COMMUNICATIONS

Metal clusters on supports: synthesis, structure, reactivity, and catalytic properties

(2010) Apoorva Kulkarni et al.   CHEMICAL COMMUNICATIONS

Room-temperature methane activation by a bimetallic oxide cluster AlVO4+

(2010) Zhe-Chen Wang et al.   CHEMICAL PHYSICS LETTERS

Preferential Activation of Primary CH Bonds in the Reactions of Small Alkanes with the Diatomic MgO+. Cation

(2010) Detlef Schröder et al.   CHEMISTRY-A EUROPEAN JOURNAL

Bonding in Cationic MCH2+(M=K-La, Hf-Rn): A Theoretical Study on Periodic Trends

(2010) Xinhao Zhang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Conversion of Methane to Methanol: Nickel, Palladium, and Platinum (d9) Cations as Catalysts for the Oxidation of Methane by Ozone at Room Temperature

(2010) Andrea Božović et al.   CHEMISTRY-A EUROPEAN JOURNAL

Vibrational Spectroscopy of Intermediates in Methane-to-Methanol Conversion by FeO+

(2010) Gokhan Altinay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Why is Pt4+ the Least Efficient Cationic Cluster in Activating the C−H Bond in Methane? Two-State Reaction Computational Investigation

(2010) LingLing Lv et al.   Journal of Physical Chemistry C

Million-fold activation of the [Fe2(µ-O)2] diamond core for C–H bond cleavage

(2010) Genqiang Xue et al.   Nature Chemistry

Dehydrogenation of Methane by Gas-Phase Th, Th+, and Th2+: Theoretical Insights into Actinide Chemistry

(2010) K. J. de Almeida et al.   ORGANOMETALLICS

Transition metal oxide clusters with character of oxygen-centered radical: a DFT study

(2010) Yan-Xia Zhao et al.   THEORETICAL CHEMISTRY ACCOUNTS

Room-Temperature CH Bond Activation of Methane by Bare [P4O10].+

(2009) Nicolas Dietl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selective Activation of Alkanes by Gas-Phase Metal Ions†

(2009) Jana Roithová et al.   CHEMICAL REVIEWS

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

A DFT-Based Analysis of the Grossly Varying Reactivity Pattern in Room-Temperature Activation and Dehydrogenation of CH4by Main-Group Atomic M+(M=Ga, Ge, As, and Se)

(2009) Xinhao Zhang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Methane Activation by Metal-Free Radical Cations: Experimental Insight into the Reaction Intermediate

(2009) Giulia de Petris et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers

(2009) Shengfa Ye et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Ligand and electronic-structure effects in metal-mediated gas-phase activation of methane: A cold approach to a hot problem

(2009) Maria Schlangen et al.   DALTON TRANSACTIONS

Methane activation by cobalt cluster cations, Con+ (n=2–16): Reaction mechanisms and thermochemistry of cluster-CHx (x=0–3) complexes

(2009) Murat Citir et al.   JOURNAL OF CHEMICAL PHYSICS

Gaussian Basis Set and Planewave Relativistic Spin−Orbit Methods in NWChem

(2009) Patrick Nichols et al.   Journal of Chemical Theory and Computation

Reactions of Atomic Cations with Methane: Gas Phase Room-Temperature Kinetics and Periodicities in Reactivity

(2009) Alireza Shayesteh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanistic Aspects and Reaction Pathways for Oxidative Coupling of Methane on Mn/Na2WO4/SiO2 Catalysts

(2009) Kazuhiro Takanabe et al.   Journal of Physical Chemistry C

A Redox Non-Innocent Ligand Controls the Life Time of a Reactive Quartet Excited State - An MCSCF Study of [Ni(H)(OH)]+

(2009) Yavuz Dede et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Gas-Phase Methane Activation by the Ac+−Pu+Ions: Theoretical Insights into the Role of 5f Electrons/Orbitals in Early Actinide Chemistry

(2009) K. J. de Almeida et al.   ORGANOMETALLICS

Activation of X–H and X–D bonds (X = O, N, C) by alkaline-earth metal monoxide cations: experiment and theory

(2009) Andrea Božović et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture)

(2008) Gerhard Ertl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Activation of Methane by Oligomeric (Al2O3)x+ (x=3,4,5): The Role of Oxygen-Centered Radicals in Thermal Hydrogen-Atom Abstraction

(2008) Sandra Feyel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Factors of Catalytic Selectivity

(2008) Gabor A. Somorjai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the Mechanisms of Degenerate Ligand Exchange in [M(CH3)]+/CH4 Couples (M=Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt) as Explored by Mass Spectrometric and Computational Studies: Oxidative Addition/Reductive Elimination versus σ-Complex-Assisted Metathesis

(2008) Marc Armélin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Ligand Effects on the Mechanisms of Thermal Bond Activation in the Gas-Phase Reactions NiX+/CH4→Ni(CH3)+/HX (X=H, CH3, OH, F). Short Communication

(2008) Maria Schlangen et al.   HELVETICA CHIMICA ACTA

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+

(2008) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Energetics and Mechanisms of C−H Bond Activation by a Doubly Charged Metal Ion: Guided Ion Beam and Theoretical Studies of Ta2++ CH4

(2008) Laura G. Parke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbon–heteroatom bond formation catalysed by organometallic complexes

(2008) John F. Hartwig   NATURE

Gas-phase activation of methane by ligated transition-metal cations

(2008) D. Schroder et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA