LASP: Fast global potential energy surface exploration

Energy Landscapes for the Aggregation of Aβ17–42

(2018) Konstantin Röder 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

TiH Hydride Formed on Amorphous Black Titania: Unprecedented Active Species for Photocatalytic Hydrogen Evolution

(2018) Sicong Ma et al.   ACS Catalysis

Massively parallelization strategy for material simulation using high-dimensional neural network potential

(2018) Cheng Shang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Two-Stage Solid-Phase Transition of Cubic Ice to Hexagonal Ice: Structural Origin and Kinetics

(2018) Shu-hui Guan et al.   Journal of Physical Chemistry C

Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions

(2017) Cheng Shang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

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

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

Reaction sampling and reactivity prediction using the stochastic surface walking method

(2015) Xiao-Jie Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unification of algorithms for minimum mode optimization

(2014) Yi Zeng et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Exploring Energy Landscapes: Metrics, Pathways, and Normal-Mode Analysis for Rigid-Body Molecules

(2013) Victor Rühle et al.   Journal of Chemical Theory and Computation

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

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

Communications: A systematic method for locating transition structures of A+B→X type reactions

(2010) Satoshi Maeda et al.   JOURNAL OF CHEMICAL PHYSICS

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