Reaction sampling and reactivity prediction using the stochastic surface walking method

Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways

(2014) Bastian Schaefer et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-planar aromatic B36and B36−clusters: all-boron analogues of coronene

(2014) Qiang Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

The Alpha–Bet(a) of Glucose Pyrolysis: Computational and Experimental Investigations of 5-Hydroxymethylfurfural and Levoglucosan Formation Reveal Implications for Cellulose Pyrolysis

(2014) Heather B. Mayes et al.   ACS Sustainable Chemistry & Engineering

Global reaction route mapping of isomerization pathways of exotic C6H molecular species

(2013) Vikas et al.   JOURNAL OF CHEMICAL PHYSICS

Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method—Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction

(2013) Miho Hatanaka 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

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method

(2013) Satoshi Maeda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

(2012) Ya-Hui Fang et al.   CATALYSIS TODAY

A mechanistic model of fast pyrolysis of glucose-based carbohydrates to predict bio-oil composition

(2012) R. Vinu et al.   Energy & Environmental 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

Concerted Reactions and Mechanism of Glucose Pyrolysis and Implications for Cellulose Kinetics

(2012) Vikram Seshadri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms

(2011) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

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 Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Product distribution from fast pyrolysis of glucose-based carbohydrates

(2009) Pushkaraj R. Patwardhan et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO

(2009) Satoshi Maeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Kinetics and Mechanism of Cellulose Pyrolysis

(2009) Yu-Chuan Lin et al.   Journal of Physical Chemistry C

Cellulose Conversion under Heterogeneous Catalysis

(2008) Paresh L. Dhepe et al.   ChemSusChem

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics

(2008) Lijun Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Automated exploration of stable isomers of H+(H2O)n(n= 5-7) viaab initiocalculations: An application of the anharmonic downward distortion following algorithm

(2008) Yi Luo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Efficient kinetic Monte Carlo simulation

(2007) Tim P. Schulze   JOURNAL OF COMPUTATIONAL PHYSICS