Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study

Theoretical Study on the Mechanism of Aqueous Synthesis of Formic Acid Catalyzed by [Ru3+]-EDTA Complex

(2015) Zhe-Ning Chen et al.   INORGANIC CHEMISTRY

Nucleobases tagged to gold nanoclusters cause a mechanistic crossover in the oxidation of CO

(2015) Sandhya Rai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

(2014) Thomas Weymuth et al.   Journal of Chemical Theory and Computation

Origin of Inversion versus Retention in the Oxidative Addition of 3-Chloro-cyclopentene to Pd(0)Ln

(2014) Larry M. Wolf et al.   JOURNAL OF ORGANIC CHEMISTRY

Oxygen-Assisted Hydroxymatairesinol Dehydrogenation: A Selective Secondary-Alcohol Oxidation over a Gold Catalyst

(2013) Antonio Prestianni et al.   CHEMISTRY-A EUROPEAN JOURNAL

Performance of Density Functionals for Activation Energies of Zr-Mediated Reactions

(2013) Yuanyuan Sun et al.   Journal of Chemical Theory and Computation

Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry

(2013) Marie L. Laury et al.   Journal of Chemical Theory and Computation

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Exploring the potential energy surface for interaction of a trichloro(diethylenetriamine)gold(III) complex with strong nucleophiles

(2012) Hélio F. Dos Santos et al.   CHEMICAL PHYSICS LETTERS

Catalysis by Supported Gold Nanoparticles: Beyond Aerobic Oxidative Processes

(2012) Manolis Stratakis et al.   CHEMICAL REVIEWS

The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase

(2012) Yury Minenkov et al.   DALTON TRANSACTIONS

How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir?

(2012) Runhua Kang et al.   Journal of Chemical Theory and Computation

DNA Base–Gold Nanocluster Complex as a Potential Catalyzing Agent: An Attractive Route for CO Oxidation Process

(2012) Naresh K. Jena et al.   Journal of Physical Chemistry C

DFT Studies on Gold-Catalyzed Cycloisomerization of 1,5-Enynes

(2012) Ting Fan et al.   ORGANOMETALLICS

Effect of acid pre-treatment on AuPd/SiO2catalysts for the direct synthesis of hydrogen peroxide

(2012) Jennifer K. Edwards et al.   Catalysis Science & Technology

CO Oxidation as a Prototypical Reaction for Heterogeneous Processes

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

Update on selective oxidation using gold

(2011) Cristina Della Pina et al.   CHEMICAL SOCIETY REVIEWS

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

First-principles studies for CO and O2 on gold nanocluster

(2010) Yao-Ping Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Quantum size effects in ambient CO oxidation catalysed by ligand-protected gold clusters

(2010) Olga Lopez-Acevedo et al.   Nature Chemistry

Performance of density functional theory on homogeneous gold catalysis

(2010) Olalla Nieto Faza et al.   THEORETICAL CHEMISTRY ACCOUNTS

A systematic search for minimum structures of small gold clusters Au[sub n] (n=2–20) and their electronic properties

(2009) Behnam Assadollahzadeh et al.   JOURNAL OF CHEMICAL PHYSICS

A DFT investigation of CO oxidation over neutral and cationic gold clusters

(2009) Antonio Prestianni et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Low-temperature oxidation of CO catalysed by Co3O4 nanorods

(2009) Xiaowei Xie et al.   NATURE

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Switching Off Hydrogen Peroxide Hydrogenation in the Direct Synthesis Process

(2009) J. K. Edwards et al.   SCIENCE

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Selective oxidation using gold

(2008) Cristina Della Pina et al.   CHEMICAL SOCIETY REVIEWS

Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers

(2008) Stian Svelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structures of Neutral Au7, Au19, and Au20 Clusters in the Gas Phase

(2008) P. Gruene et al.   SCIENCE

Nanocrystalline gold and gold palladium alloy catalysts for chemical synthesis

(2007) Graham J. Hutchings   CHEMICAL COMMUNICATIONS