The Mechanism of Alkane Selective Oxidation by the M1 Phase of Mo–V–Nb–Te Mixed Metal Oxides: Suggestions for Improved Catalysts

In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane

(2015) Mu-Jeng Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Consequences of a Revised Distribution of Key Elements at the Active Centers of the M1 Phase of the MoVNbTeOx System

(2014) Robert K. Grasselli et al.   TOPICS IN CATALYSIS

The Reduction-Coupled Oxo Activation (ROA) Mechanism Responsible for the Catalytic Selective Activation and Functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide

(2014) Mu-Jeng Cheng et al.   TOPICS IN CATALYSIS

Design and validation of non-metal oxo complexes for C–H activation

(2013) Mu-Jeng Cheng et al.   CHEMICAL COMMUNICATIONS

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Reactivity of a Mononuclear Iridium(I) Species Bearing a Terminal Phosphido Fragment Embedded in a Triphosphorus Ligand

(2013) Yann Gloaguen et al.   INORGANIC CHEMISTRY

The Critical Role of Phosphate in Vanadium Phosphate Oxide for the Catalytic Activation and Functionalization of n-Butane to Maleic Anhydride

(2013) Mu-Jeng Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Designing Catalysts for Functionalization of Unactivated C–H Bonds Based on the CH Activation Reaction

(2012) Brian G. Hashiguchi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Vanadium Distribution in Four-Component Mo-V-Te-Nb Mixed-Oxide Catalysts from First Principles: How to Explore the Numerous Configurations?

(2012) Gang Fu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Coordination of a diphosphine–phosphine oxide to Au, Ag and Rh: when polyfunctionality rhymes with versatility

(2012) Eric J. Derrah et al.   DALTON TRANSACTIONS

Heterolytic addition of E–H bonds across Pt–P bonds in Pt N-heterocyclic phosphenium/phosphido complexes

(2012) Baofei Pan et al.   DALTON TRANSACTIONS

Original phenyl–P(O) bond cleavage at palladium(0): a combined experimental and computational study

(2011) Eric J. Derrah et al.   CHEMICAL COMMUNICATIONS

Phosphido pincer complexes of platinum: synthesis, structure and reactivity

(2011) Mina Mazzeo et al.   DALTON TRANSACTIONS

Pincer ligands with an all-phosphorus donor set: subtle differences between rhodium and palladium

(2011) Richard C. Bauer et al.   DALTON TRANSACTIONS

Coordination of an N-Heterocyclic Phosphenium Containing Pincer Ligand to a Co(CO)2Fragment Allows Oxidation To Form an Unusual N-Heterocyclic Phosphinito Species

(2011) Baofei Pan et al.   ORGANOMETALLICS

The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory

(2011) Mu-Jeng Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts

(2011) William A. Goddard et al.   TOPICS IN CATALYSIS

Towards an Understanding of the Reaction Pathways in Propane Ammoxidation Based on the Distribution of Elements at the Active Centers of the M1 Phase of the MoV(Nb,Ta)TeO System

(2011) R. K. Grasselli et al.   TOPICS IN CATALYSIS

Improvement of the Structural Model for the M1 Phase Mo–V–Nb–Te–O Propane (Amm)oxidation Catalyst

(2011) Xin Li et al.   TOPICS IN CATALYSIS

The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOxCatalyst

(2009) Kimberly Chenoweth et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Phosphido Pincer Complexes of Palladium as New Efficient Catalysts for Allylation of Aldehydes

(2008) Mina Mazzeo et al.   ORGANOMETALLICS