Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter

Promotion of Inorganic Phosphorus on Rh Catalysts in Styrene Hydroformylation: Geometric and Electronic Effects

(2021) Boyang Liu et al.   ACS Catalysis

Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts

(2020) Jonas Amsler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reactions of CO2 and ethane enable CO bond insertion for production of C3 oxygenates

(2020) Zhenhua Xie et al.   Nature Communications

Current State of the Art of the Solid Rh-Based Catalyzed Hydroformylation of Short-Chain Olefins

(2020) Schirin Hanf et al.   Catalysts

Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces

(2020) Atsushi Ishikawa et al.   CATALYSIS LETTERS

Insights into the Bimetallic Effects of a RhCo Catalyst for Ethene Hydroformylation: Experimental and DFT Investigations

(2020) Ning Huang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Anionic Single-Atom Catalysts for CO Oxidation: Support-Independent Activity at Low Temperatures

(2019) Thomas Kropp et al.   ACS Catalysis

Surface chemistry and reactivity of α-MoO3 toward methane: A SCAN-functional based DFT study

(2019) Tianyu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation

(2019) Jonathan Lym et al.   COMPUTER PHYSICS COMMUNICATIONS

Synthesis of Heteroatom Rh–ReOx Atomically Dispersed Species on Al2O3 and Their Tunable Catalytic Reactivity in Ethylene Hydroformylation

(2019) Insoo Ro et al.   ACS Catalysis

Accuracy of Density Functional Theory for Predicting Kinetics of Methanol Synthesis from CO and CO2 Hydrogenation on Copper

(2018) Maliheh Shaban Tameh et al.   Journal of Physical Chemistry C

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

(2017) Shaama Mallikarjun Sharada et al.   Journal of Physical Chemistry C

Thermally stable single atom Pt/m-Al2O3 for selective hydrogenation and CO oxidation

(2017) Zailei Zhang et al.   Nature Communications

Hydroformylation of Olefins by a Rhodium Single-Atom Catalyst with Activity Comparable to RhCl(PPh3)3

(2016) Rui Lang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Single-Event Microkinetic model for ethylene hydroformylation to propanal on Rh and Co based catalysts

(2016) Nima Navidi et al.   APPLIED CATALYSIS A-GENERAL

Atomic-level insights in optimizing reaction paths for hydroformylation reaction over Rh/CoO single-atom catalyst

(2016) Liangbing Wang et al.   Nature Communications

Catalysis by Supported Single Metal Atoms

(2016) Jingyue Liu   ACS Catalysis

A Stable Single-Site Palladium Catalyst for Hydrogenations

(2015) Gianvito Vilé et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Comparison of the Full Catalytic Cycle of Hydroformylation Mediated by Mono- and Bis-Ligated Triphenylphosphine-Rhodium Complexes by Using DFT Calculations

(2015) Ivo Jacobs et al.   ChemCatChem

Ultrastable single-atom gold catalysts with strong covalent metal-support interaction (CMSI)

(2015) Botao Qiao et al.   Nano Research

Surface ReOx Sites on Al2O3 and Their Molecular Structure–Reactivity Relationships for Olefin Metathesis

(2015) Soe Lwin et al.   ACS Catalysis

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation

(2014) Laura E. Rush et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Supported Single Pt1/Au1 Atoms for Methanol Steam Reforming

(2014) Xiang-Kui Gu et al.   ACS Catalysis

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

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

Experimental investigation of ethylene hydroformylation to propanal on Rh and Co based catalysts

(2013) N. Navidi et al.   APPLIED CATALYSIS A-GENERAL

Applied Hydroformylation

(2012) Robert Franke et al.   CHEMICAL REVIEWS

A generalized solid-state nudged elastic band method

(2012) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

(2012) Benjamin D. Dunnington et al.   Journal of Chemical Theory and Computation

Experimental (XAS, STEM, TPR, and XPS) and Theoretical (DFT) Characterization of Supported Rhenium Catalysts

(2011) Simon R. Bare et al.   Journal of Physical Chemistry C

Selective Hydrogenolysis of Polyols and Cyclic Ethers over Bifunctional Surface Sites on Rhodium–Rhenium Catalysts

(2011) Mei Chia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Origin of Pressure Effects on Regioselectivity and Enantioselectivity in the Rhodium-Catalyzed Hydroformylation of Styrene with (S,S,S)-BisDiazaphos

(2010) Avery L. Watkins et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cobalt-Catalyzed Hydroformylation of Alkenes: Generation and Recycling of the Carbonyl Species, and Catalytic Cycle

(2009) Frédéric Hebrard et al.   CHEMICAL REVIEWS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS