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

Heterostructures Comprised of Co/β-Mo2C-Encapsulated N-Doped Carbon Nanotubes as Bifunctional Electrodes for Water Splitting

(2019) Zhao-Qing Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation

(2019) Kentaro Kido   JOURNAL OF COMPUTATIONAL CHEMISTRY

The graphene/lanthanum oxide nanocomposites as electrode materials of supercapacitors

(2019) Jiaoxia Zhang et al.   JOURNAL OF POWER SOURCES

Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles

(2019) Tommaso Giovannini et al.   Journal of Chemical Theory and Computation

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

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

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

(2019) Yu Liu et al.   AICHE JOURNAL

Kinetic parameter determination of ferri/ferrocyanide redox reaction using differentiating polarization curve technique

(2019) Osami Seri   ELECTROCHIMICA ACTA

Time-dependent density functional theory for fluid diffusion in graphene oxide membranes/graphene membranes

(2018) Yu Liu et al.   CHEMICAL ENGINEERING SCIENCE

A class of time-fractional reaction-diffusion equation with nonlocal boundary condition

(2018) Yong Zhou et al.   MATHEMATICAL METHODS IN THE APPLIED SCIENCES

QM/MM Studies into the H2O2-Dependent Activity of Lytic Polysaccharide Monooxygenases: Evidence for the Formation of a Caged Hydroxyl Radical Intermediate

(2018) Binju Wang et al.   ACS Catalysis

Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2

(2018) Jonathan E. Sutton et al.   ACS Catalysis

On an accurate discretization of a variable-order fractional reaction-diffusion equation

(2018) Mojtaba Hajipour et al.   Communications in Nonlinear Science and Numerical Simulation

The Differentiating Polarization Curve Technique for the Tafel Parameter Estimation

(2017) Osami Seri et al.   Catalysts

The O2-Evolving Complex of Photosystem II: Recent Insights from Quantum Mechanics/Molecular Mechanics (QM/MM), Extended X-ray Absorption Fine Structure (EXAFS), and Femtosecond X-ray Crystallography Data

(2016) Mikhail Askerka et al.   ACCOUNTS OF CHEMICAL RESEARCH

Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis

(2016) Sourav Gur et al.   CHEMICAL ENGINEERING SCIENCE

Differentiating polarization curve technique for determining the exchange current density of hydrogen electrode reaction

(2016) Osami Seri et al.   ELECTROCHIMICA ACTA

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

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

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

(2015) Yu Liu et al.   AICHE JOURNAL

Screening of desulfurization adsorbent in metal–organic frameworks: A classical density functional approach

(2015) Yu Liu et al.   CHEMICAL ENGINEERING SCIENCE

Growth of Large-Area Graphene Single Crystals in Confined Reaction Space with Diffusion-Driven Chemical Vapor Deposition

(2015) Chiao-Chen Chen et al.   CHEMISTRY OF MATERIALS

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

(2014) Michael Levitt   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Kinetic density functional theory of freezing

(2014) Arvind Baskaran et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Recent Advances in Metal Oxide-based Electrode Architecture Design for Electrochemical Energy Storage

(2012) Jian Jiang et al.   ADVANCED MATERIALS

Dissolution of Weak Acids Under Laminar Flow and Rotating Disk Hydrodynamic Conditions: Application of a Comprehensive Convection–Diffusion–Migration–Reaction Transport Model

(2012) Seshadri Neervannan et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

A review of electrode materials for electrochemical supercapacitors

(2011) Guoping Wang et al.   CHEMICAL SOCIETY REVIEWS

Synthesis of Single Crystal Hollow Silver Nanoparticles in a Fast Reaction-Diffusion Process

(2011) Assaf Ben Moshe et al.   CHEMISTRY OF MATERIALS

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

(2010) S. Kondo et al.   SCIENCE

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Controlled growth of single-crystalline, nanostructured dendrites and snowflakes of α-Fe2O3: influence of the surfactant on the morphology and investigation of morphology dependent magnetic properties

(2009) S. Bharathi et al.   CRYSTENGCOMM

Large-scale pattern growth of graphene films for stretchable transparent electrodes

(2009) Keun Soo Kim et al.   NATURE

Interactions between zebrafish pigment cells responsible for the generation of Turing patterns

(2009) A. Nakamasu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Pattern transition between periodic Liesegang pattern and crystal growth regime in reaction–diffusion systems

(2008) István Lagzi et al.   CHEMICAL PHYSICS LETTERS

Random attractors for stochastic reaction–diffusion equations on unbounded domains

(2008) Peter W. Bates et al.   JOURNAL OF DIFFERENTIAL EQUATIONS

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