A dynamic reaction density functional theory for interfacial reaction-diffusion coupling at nanoscale

Multiscale mechanisms of reaction-diffusion process in electrode systems: A classical density functional study

(2020) Yu Liu   CHEMICAL ENGINEERING SCIENCE

On Apparent Activation Energy of Structure Sensitive Heterogeneous Catalytic Reactions

(2019) Dmitry Yu. Murzin   CATALYSIS LETTERS

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

(2019) Viacheslav Bolnykh et al.   Journal of Chemical Theory and Computation

High-efficiency reduction behavior for the oxide scale formed on hot-rolled steel in a mixed atmosphere of hydrogen and argon

(2019) Zhi-Feng Li et al.   JOURNAL OF MATERIALS SCIENCE

Concentration fluctuation due to reaction-diffusion coupling near an isolated active site on catalyst surfaces

(2019) Yanping Li et al.   CHEMICAL ENGINEERING JOURNAL

Modelling reaction and diffusion in a wax-filled hollow cylindrical pellet of Fischer Tropsch catalyst

(2019) R. Hubble et al.   CHEMICAL ENGINEERING SCIENCE

Solvent effects on a derivative of 1,3,4-oxadiazole tautomerization reaction in water: A reaction density functional theory study

(2019) Weiqiang Tang et al.   CHEMICAL ENGINEERING SCIENCE

Spatial Stochastic Intracellular Kinetics: A Review of Modelling Approaches

(2018) Stephen Smith et al.   BULLETIN OF MATHEMATICAL BIOLOGY

Bubble/dew point and hysteresis of hydrocarbons in nanopores from molecular perspective

(2018) Zhehui Jin   FLUID PHASE EQUILIBRIA

Product interactions and feedback in diffusion-controlled reactions

(2018) Rafael Roa et al.   JOURNAL OF CHEMICAL PHYSICS

Polyamide membranes with nanoscale Turing structures for water purification

(2018) Zhe Tan et al.   SCIENCE

Reaction and diffusion thermodynamics explain optimal temperatures of biochemical reactions

(2018) Mark E. Ritchie   Scientific Reports

Grand canonical diffusion-influenced reactions: A stochastic theory with applications to multiscale reaction-diffusion simulations

(2018) Mauricio J. del Razo et al.   JOURNAL OF CHEMICAL PHYSICS

Development of Reaction Density Functional Theory and Its Application to Glycine Tautomerization Reaction in Aqueous Solution

(2018) Weiqiang Tang et al.   Journal of Physical Chemistry C

Minimizing the electrosorption of water from humid ionic liquids on electrodes

(2018) Sheng Bi et al.   Nature Communications

Drying and wetting transitions of a Lennard-Jones fluid: Simulations and density functional theory

(2017) Robert Evans et al.   JOURNAL OF CHEMICAL PHYSICS

Catalyzed Bimolecular Reactions in Responsive Nanoreactors

(2017) Rafael Roa et al.   ACS Catalysis

Density Fluctuations of Carbon Dioxide in Cylindrical Nanopore

(2016) Yibing Dai et al.   Journal of Physical Chemistry C

Reaction–diffusion processes at the nano- and microscales

(2016) Irving R. Epstein et al.   Nature Nanotechnology

Development of 3-dimensional time-dependent density functional theory and its application to gas diffusion in nanoporous materials

(2016) Yu Liu   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Enhancing the Capacitive Performance of Electric Double-Layer Capacitors with Ionic Liquid Mixtures

(2016) C. Lian et al.   ACS Energy Letters

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Classical density functional theory for methane adsorption in metal-organic framework materials

(2015) Jia Fu et al.   AICHE JOURNAL

Quantifying Density Fluctuations in Water at a Hydrophobic Surface: Evidence for Critical Drying

(2015) Robert Evans et al.   PHYSICAL REVIEW LETTERS

Kinetic Charging Inversion in Ionic Liquid Electric Double Layers

(2014) Jian Jiang et al.   Journal of Physical Chemistry Letters

Time-dependent density functional theory for ion diffusion in electrochemical systems

(2014) Jian Jiang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Excess-Entropy Scaling for Gas Diffusivity in Nanoporous Materials

(2013) Yu Liu et al.   LANGMUIR

Molecular-level simulations of chemical reaction equilibrium and diffusion in slit and cylindrical nanopores: model dimerisation reactions

(2013) Martin Lísal et al.   MOLECULAR SIMULATION

Nanoparticle Core/Shell Architectures within MOF Crystals Synthesized by Reaction Diffusion

(2012) Yanhu Wei et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reaction-diffusion master equation in the microscopic limit

(2012) Stefan Hellander et al.   PHYSICAL REVIEW E

Fundamentals of green chemistry: efficiency in reaction design

(2011) Roger A. Sheldon   CHEMICAL SOCIETY REVIEWS

Density Functional Theory for Adsorption of Gas Mixtures in Metal−Organic Frameworks

(2010) Yu Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Interfacial tension of nonassociating pure substances and binary mixtures by density functional theory combined with Peng–Robinson equation of state

(2009) Zhidong Li et al.   JOURNAL OF CHEMICAL PHYSICS

The Reaction-Diffusion Master Equation as an Asymptotic Approximation of Diffusion to a Small Target

(2009) Samuel A. Isaacson   SIAM JOURNAL ON APPLIED MATHEMATICS