Development of reaction–diffusion DFT and its application to catalytic oxidation of NO in porous materials

Shape selectivity vapor-phase conversion of lignin-derived 4-ethylphenol to phenol and ethylene over acidic aluminosilicates: Impact of acid properties and pore constraint

(2018) Yuhe Liao et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Size Effects in Nanoparticle Catalysis at Nanoparticle Modified Electrodes: The Interplay of Diffusion and Chemical Reactions

(2017) Chuhong Lin et al.   Journal of Physical Chemistry C

Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

(2016) Cheng Lian et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region

(2016) Garima Jindal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Highly-efficient conversion of methanol to p-xylene over shape-selective Mg–Zn–Si-HZSM-5 catalyst with fine modification of pore-opening and acidic properties

(2016) Junhui Li et al.   Catalysis Science & Technology

High-throughput and comprehensive prediction of H2adsorption in metal-organic frameworks under various conditions

(2015) Yu Liu et al.   AICHE JOURNAL

Shape-selective synthesis of para -diethylbenzene over pore-engineered ZSM-5: A kinetic study

(2015) Janardhan L. Hodala et al.   CHEMICAL ENGINEERING SCIENCE

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Birth and Future of Multiscale Modeling for Macromolecular Systems (Nobel Lecture)

(2014) Michael Levitt   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Reaction and transport in Ag/Ag2O gas diffusion electrodes of aqueous Li–O2 batteries: Experiments and modeling

(2014) Timo Danner et al.   JOURNAL OF POWER SOURCES

Nitric oxide oxidation catalyzed by microporous activated carbon fiber cloth: An updated reaction mechanism

(2013) Zhanquan Zhang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water

(2013) Ravishankar Sundararaman et al.   COMPUTER PHYSICS COMMUNICATIONS

A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains

(2013) Yu Liu et al.   Journal of Chemical Theory and Computation

High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional Theory

(2013) Yu Liu et al.   Journal of Physical Chemistry Letters

Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures: Molecular simulation and equation of state modelling study

(2012) V. Lachet et al.   FLUID PHASE EQUILIBRIA

Interface-reaction controlled diffusion in binary solids with applications to lithiation of silicon in lithium-ion batteries

(2012) Zhiwei Cui et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Modelling the kinetics of NO oxidation and NOx storage over platinum, ceria and ceria zirconia

(2011) Kirsten Leistner et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Kinetics and Mechanism Study of Low-Temperature Selective Catalytic Reduction of NO with Urea Supported on Pitch-Based Spherical Activated Carbon

(2011) Zhi Wang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Mechanism of Nitric Oxide Oxidation Reaction (2NO + O2→ 2NO2) Revisited

(2011) Oleg B. Gadzhiev et al.   Journal of Chemical Theory and Computation

Dynamic modelling of the effects of ion diffusion and side reactions on the capacity loss for vanadium redox flow battery

(2011) Ao Tang et al.   JOURNAL OF POWER SOURCES

Insights into Intrastrand Cross-Link Lesions of DNA from QM/MM Molecular Dynamics Simulations

(2011) Julian Garrec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Reaction-Diffusion Model as a Framework for Understanding Biological Pattern Formation

(2010) S. Kondo et al.   SCIENCE

Intermediates Involved in the Oxidation of Nitrogen Monoxide: Photochemistry of thecis-N2O2⋅O2complex and ofsym-N2O4in Solid Ne Matrices

(2009) Helmut Beckers et al.   CHEMISTRY-A EUROPEAN JOURNAL

A novel weighted density functional theory for adsorption, fluid-solid interfacial tension, and disjoining properties of simple liquid films on planar solid surfaces

(2009) Yang-Xin Yu   JOURNAL OF CHEMICAL PHYSICS

Kinetic theory of correlated fluids: From dynamic density functional to Lattice Boltzmann methods

(2009) Umberto Marini Bettolo Marconi et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamical density functional theory for molecular and colloidal fluids: A microscopic approach to fluid mechanics

(2009) A. J. Archer   JOURNAL OF CHEMICAL PHYSICS

Development of a Density Functional Theory in Three-Dimensional Nanoconfined Space: H2Storage in Metal−Organic Frameworks

(2009) Yu Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting Gas Adsorption in Complex Microporous and Mesoporous Materials Using a New Density Functional Theory of Finely Discretized Lattice Fluids

(2009) Daniel W. Siderius et al.   LANGMUIR

Accelerating QM/MM Free Energy Calculations:  Representing the Surroundings by an Updated Mean Charge Distribution

(2008) Edina Rosta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Density Functional Theory with a Mean-field Weight Function: Applications to Surface Tension, Adsorption, and Phase Transition of a Lennard-Jones Fluid in a Slit-like Pore

(2008) Bo Peng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamic Interplay between Diffusion and Reaction:  Nitrogen Recombination on Rh{211} in Car Exhaust Catalysis

(2008) Oliver R. Inderwildi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Density Functional Theory for Lennard-Jones Fluids in Cylindrical Pores and Its Applications to Adsorption of Nitrogen on MCM-41 Materials

(2008) Bo Peng et al.   LANGMUIR

Making it stick: convection, reaction and diffusion in surface-based biosensors

(2008) Todd M Squires et al.   NATURE BIOTECHNOLOGY