Artificial Neural Network Potential for Encapsulated Platinum Clusters in MOF-808

Neighboring Zn–Zr Sites in a Metal–Organic Framework for CO2 Hydrogenation

(2021) Jingzheng Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration

(2020) Pei-Lin Kang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Neural Network Potential Energy Surfaces for Small Molecules and Reactions

(2020) Sergei Manzhos et al.   CHEMICAL REVIEWS

Stabilities and Electronic Structures of Transition Metal (Cu, Ag, Au, Ni, Pd, Pt) Cluster-Confined UiO-66

(2020) Fang-Fang Wang et al.   Journal of Physical Chemistry C

LASP: Fast global potential energy surface exploration

(2019) Si-Da Huang et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Immobilizing Pd nanoclusters into electronically conductive metal-organic frameworks as Bi-functional electrocatalysts for hydrogen evolution and oxygen reduction reactions

(2019) Fuqin Zheng et al.   ELECTROCHIMICA ACTA

From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5

(2019) Marco Eckhoff et al.   Journal of Chemical Theory and Computation

Influence of Crystal Facet and Phase of Titanium Dioxide on Ostwald Ripening of Supported Pt Nanoparticles from First-Principles Kinetics

(2019) Qixin Wan et al.   Journal of Physical Chemistry C

Metal-organic framework encapsulated single-atom Pt catalysts for efficient photocatalytic hydrogen evolution

(2019) Jian Li et al.   JOURNAL OF CATALYSIS

Heterogeneous catalysis from structure to activity via SSW-NN method

(2019) Sicong Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling

(2019) Pei-Lin Kang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomic structure of boron resolved using machine learning and global sampling

(2018) Si-Da Huang et al.   Chemical Science

Ab Initio Molecular Dynamic Simulations on Pd Clusters Confined in UiO-66-NH2

(2017) De-Li Chen et al.   Journal of Physical Chemistry C

Material discovery by combining stochastic surface walking global optimization with a neural network

(2017) Si-Da Huang et al.   Chemical Science

Controllable Encapsulation of “Clean” Metal Clusters within MOFs through Kinetic Modulation: Towards Advanced Heterogeneous Nanocatalysts

(2016) Hongli Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Boosting Photocatalytic Hydrogen Production of a Metal-Organic Framework Decorated with Platinum Nanoparticles: The Platinum Location Matters

(2016) Juan-Ding Xiao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transitions

(2015) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

Stochastic surface walking method for crystal structure and phase transition pathway prediction

(2014) Cheng Shang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Metal−organic framework encapsulated Pd nanoparticles: towards advanced heterogeneous catalysts

(2014) Liyu Chen et al.   Chemical Science

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

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

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching

(2013) Cheng Shang et al.   Journal of Chemical Theory and Computation

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions

(2013) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material

(2013) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process

(2012) Cheng Shang et al.   Journal of Chemical Theory and Computation

Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74

(2012) Lasse B. Vilhelmsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Au@MOF-5 and Au/MOx@MOF-5 (M = Zn, Ti; x = 1, 2): Preparation and Microstructural Characterisation

(2011) Maike Müller et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Synergistic Catalysis of Metal–Organic Framework-Immobilized Au–Pd Nanoparticles in Dehydrogenation of Formic Acid for Chemical Hydrogen Storage

(2011) Xiaojun Gu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions

(2010) Cheng Shang et al.   Journal of Chemical Theory and Computation