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

Pressure-induced silica quartz amorphization studied by iterative stochastic surface walking reaction sampling

(2017) Xiao-Jie Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Subnano Pt Particles from a First-Principles Stochastic Surface Walking Global Search

(2016) Guang-Feng Wei et al.   Journal of Chemical Theory and Computation

Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks

(2016) Lin Shen et al.   Journal of Chemical Theory and Computation

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

Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method

(2015) Xiangjian Shen et al.   JOURNAL OF CHEMICAL PHYSICS

High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training Algorithm

(2015) Michael Gastegger et al.   Journal of Chemical Theory and Computation

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

Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition

(2015) Sheng-Cai Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Energy Landscape of Zirconia Phase Transitions

(2015) Shu-Hui Guan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Three-phase junction for modulating electron–hole migration in anatase–rutile photocatalysts

(2015) Wei-Na Zhao et al.   Chemical Science

Design and Observation of Biphase TiO2 Crystal with Perfect Junction

(2014) Sheng-Cai Zhu et al.   Journal of Physical Chemistry Letters

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

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

Mechanism and active site of photocatalytic water splitting on titania in aqueous surroundings

(2014) Wei-Na Zhao et al.   Chemical Science

Communication: An accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks

(2013) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching

(2013) Cheng Shang 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

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings

(2011) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

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

Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

(2010) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

(2009) A. Pukrittayakamee et al.   JOURNAL OF CHEMICAL PHYSICS