Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

Unraveling Radical and Oxygenate Routes in the Oxidative Dehydrogenation of Propane over Boron Nitride

(2023) Zihao Zhang et al.   Journal of the American Chemical Society

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

(2020) Zisheng Zhang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Why Boron Nitride is such a Selective Catalyst for the Oxidative Dehydrogenation of Propane

(2020) Juan M. Venegas et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo

(2019) Robert B. Wexler et al.   Journal of Physical Chemistry C

Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane

(2018) Zisheng Zhang et al.   Journal of Physical Chemistry Letters

Probing the Transformation of Boron Nitride Catalysts under Oxidative Dehydrogenation Conditions

(2018) Alyssa M. Love et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization

(2016) Huanchen Zhai et al.   Journal of Chemical Theory and Computation

Selective oxidative dehydrogenation of propane to propene using boron nitride catalysts

(2016) J. T. Grant et al.   SCIENCE

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

(2014) Jesper J. H. B. Sattler et al.   CHEMICAL REVIEWS

Improved initial guess for minimum energy path calculations

(2014) Søren Smidstrup et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and efficient algorithm for Bader charge integration

(2011) Min Yu et al.   JOURNAL OF CHEMICAL PHYSICS