On the Mechanisms of Hydrogen-Atom Transfer from Water to the Heteronuclear Oxide Cluster [Ga2Mg2O5].+: Remarkable Electronic Structure Effects

Gas Phase Studies of the Pesci Decarboxylation Reaction: Synthesis, Structure, and Unimolecular and Bimolecular Reactivity of Organometallic Ions

(2015) Richard A. J. O’Hair et al.   ACCOUNTS OF CHEMICAL RESEARCH

On the Role of the Electronic Structure of the Heteronuclear Oxide Cluster [Ga2Mg2O5].+in the Thermal Activation of Methane and Ethane: An Unusual Doping Effect

(2015) Jilai Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal hydrogen-atom transfer from methane: A mechanistic exercise

(2015) Helmut Schwarz   CHEMICAL PHYSICS LETTERS

Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO]+/0/−(M=Sc-Zn)

(2015) Jilai Li et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)

(2015) Pragya Verma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal-free efficient photocatalyst for stable visible water splitting via a two-electron pathway

(2015) Juan Liu et al.   SCIENCE

Special and General Superatoms

(2014) Zhixun Luo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Models in Catalysis

(2014) Joachim Sauer et al.   CATALYSIS LETTERS

Methane Activation by Heterogeneous Catalysis

(2014) Raimund Horn et al.   CATALYSIS LETTERS

Artificial Photosynthesis: Molecular Systems for Catalytic Water Oxidation

(2014) Markus D. Kärkäs et al.   CHEMICAL REVIEWS

Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes

(2014) Caiyun Geng et al.   DALTON TRANSACTIONS

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

(2014) Helmut Schwarz   ISRAEL JOURNAL OF CHEMISTRY

Benchmark Study on Methanol C–H and O–H Bond Activation by Bare [FeIVO]2+

(2014) Xianhui Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Large Equatorial Ligand Effects on C–H Bond Activation by Nonheme Iron(IV)-oxo Complexes

(2014) Xiaoli Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Biological Water Oxidation

(2013) Nicholas Cox et al.   ACCOUNTS OF CHEMICAL RESEARCH

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

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

Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction

(2013) Ji-Lai Li et al.   Journal of Chemical Theory and Computation

Do spin state and spin density affect hydrogen atom transfer reactivity?

(2013) Caroline T. Saouma et al.   Chemical Science

Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry

(2012) David Cappelletti 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

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

Gas phase chemistry of neutral metal clusters: Distribution, reactivity and catalysis

(2012) Shi Yin et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Mechanism Insights of Ethane C–H Bond Activations by Bare [FeIII═O]+: Explicit Electronic Structure Analysis

(2012) Xiao-Li Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and Theoretical Study of the Reactions between Vanadium Oxide Cluster Cations and Water

(2012) Jia-Bi Ma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Gas phase metal cluster model systems for heterogeneous catalysis

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

Mechanism of benzenehydroxylation by high-valent bare FeivO2+: explicit electronic structure analysis

(2011) Ji-Lai Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state

(2011) S. Ye et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Understanding Hydrogen Atom Transfer: From Bond Strengths to Marcus Theory

(2010) James M. Mayer   ACCOUNTS OF CHEMICAL RESEARCH

Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes

(2010) Caiyun Geng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis

(2010) Holger Dau et al.   ChemCatChem

Solar Water Splitting Cells

(2010) Michael G. Walter et al.   CHEMICAL REVIEWS

G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)

(2010) Bun Chan et al.   Journal of Chemical Theory and Computation

Bonding in cationic MOH n + (M = K − La, Hf − Rn; n = 0–2): DFT performances and periodic trends

(2010) Xinhao Zhang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Complementary Active Sites Cause Size-Selective Reactivity of Aluminum Cluster Anions with Water

(2009) P. J. Roach et al.   SCIENCE

Gas-Phase Chemistry of Vanadium Oxide Cluster Cations VmOn+(m= 1-4;n= 1-10) with Water and Molecular Oxygen

(2008) Sandra Feyel et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY