A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system

Interfacial electronic effects control the reaction selectivity of platinum catalysts

(2016) Guangxu Chen et al.   NATURE MATERIALS

Additive effect of fluoroethylene and difluoroethylene carbonates for the solid electrolyte interphase film formation in sodium-ion batteries: a quantum chemical study

(2016) Uppula Purushotham et al.   RSC Advances

Influence of Monomer Mixing Ratio on Membrane Nanostructure in Interfacial Polycondensation: Application of Hybrid MC/MD Reaction Method with Minimum Bond Convention

(2015) Yuichi Suzuki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate

(2015) Norio Takenaka et al.   Journal of Physical Chemistry C

Simplified Real-Time Mass Spectrometric Analysis of Reactions

(2015) Amelia V. Hesketh et al.   ORGANOMETALLICS

On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules

(2014) Norio Takenaka et al.   Journal of Physical Chemistry C

A hybrid MC/MD reaction method with rare event-driving mechanism: Atomistic realization of 2-chlorobutane racemization process in DMF solution

(2013) Masataka Nagaoka et al.   CHEMICAL PHYSICS LETTERS

Molecular dynamics simulations in membrane-based water treatment processes: A systematic overview

(2013) Hannah Ebro et al.   JOURNAL OF MEMBRANE SCIENCE

Real-time and in situ monitoring of mechanochemical milling reactions

(2012) Tomislav Friščić et al.   Nature Chemistry

Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane

(2011) Zak E. Hughes et al.   JOURNAL OF MATERIALS CHEMISTRY

Computer simulations of water flux and salt permeability of the reverse osmosis FT-30 aromatic polyamide membrane

(2011) Yun Luo et al.   JOURNAL OF MEMBRANE SCIENCE

A computational investigation of the properties of a reverse osmosis membrane

(2010) Zak E. Hughes et al.   JOURNAL OF MATERIALS CHEMISTRY

Molecular Dynamics Study of a Polymeric Reverse Osmosis Membrane

(2009) Edward Harder et al.   JOURNAL OF PHYSICAL CHEMISTRY B