相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Development of reaction-diffusion DFT and its application to catalytic oxidation of NO in porous materials
Yu Liu et al.
AICHE JOURNAL (2020)
On an accurate discretization of a variable-order fractional reaction-diffusion equation
Mojtaba Hajipour et al.
COMMUNICATIONS IN NONLINEAR SCIENCE AND NUMERICAL SIMULATION (2019)
A noniterative mean-field QM/MM-type approach with a linear response approximation toward an efficient free-energy evaluation
Kentaro Kido
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
The graphene/lanthanum oxide nanocomposites as electrode materials of supercapacitors
Jiaoxia Zhang et al.
JOURNAL OF POWER SOURCES (2019)
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles
Tommaso Giovannini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
Viacheslav Bolnykh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Kinetic parameter determination of ferri/ferrocyanide redox reaction using differentiating polarization curve technique
Osami Seri
ELECTROCHIMICA ACTA (2019)
Heterostructures Composed of N-Doped Carbon Nanotubes Encapsulating Cobalt and β-Mo2C Nanoparticles as Bifunctional Electrodes for Water Splitting
Ting Ouyang et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
CO2 reduction on gas-diffusion electrodes and why catalytic performance must be assessed at commercially-relevant conditions
Thomas Burdyny et al.
ENERGY & ENVIRONMENTAL SCIENCE (2019)
Vertically sheathing laminar flow-based immunoassay using simultaneous diffusion-driven immune reactions
Amanzhol Kurmashev et al.
RSC ADVANCES (2019)
Time-dependent density functional theory for fluid diffusion in graphene oxide membranes/graphene membranes
Yu Liu et al.
CHEMICAL ENGINEERING SCIENCE (2018)
A class of time-fractional reaction-diffusion equation with nonlocal boundary condition
Yong Zhou et al.
MATHEMATICAL METHODS IN THE APPLIED SCIENCES (2018)
QM/MM Studies into the H2O2-Dependent Activity of Lytic Polysaccharide Monooxygenases: Evidence for the Formation of a Caged Hydroxyl Radical Intermediate
Binju Wang et al.
ACS CATALYSIS (2018)
Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2
Jonathan E. Sutton et al.
ACS CATALYSIS (2018)
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
Mikhail Askerka et al.
ACCOUNTS OF CHEMICAL RESEARCH (2017)
The Differentiating Polarization Curve Technique for the Tafel Parameter Estimation
Osami Seri et al.
CATALYSTS (2017)
Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis
Sourav Gur et al.
CHEMICAL ENGINEERING SCIENCE (2016)
Differentiating polarization curve technique for determining the exchange current density of hydrogen electrode reaction
Osami Seri et al.
ELECTROCHIMICA ACTA (2016)
Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region
Garima Jindal et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Reaction-diffusion processes at the nano- and microscales
Irving R. Epstein et al.
NATURE NANOTECHNOLOGY (2016)
Development of 3-dimensional time-dependent density functional theory and its application to gas diffusion in nanoporous materials
Yu Liu
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
High-throughput and comprehensive prediction of H2 adsorption in metal-organic frameworks under various conditions
Yu Liu et al.
AICHE JOURNAL (2015)
Screening of desulfurization adsorbent in metal-organic frameworks: A classical density functional approach
Yu Liu et al.
CHEMICAL ENGINEERING SCIENCE (2015)
Growth of Large-Area Graphene Single Crystals in Confined Reaction Space with Diffusion-Driven Chemical Vapor Deposition
Chiao-Chen Chen et al.
CHEMISTRY OF MATERIALS (2015)
Birth and Future of Multiscale Modeling for Macromolecular Systems (Nobel Lecture)
Michael Levitt
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Kinetic density functional theory of freezing
Arvind Baskaran et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Time-dependent density functional theory for ion diffusion in electrochemical systems
Jian Jiang et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2014)
Recent Advances in Metal Oxide-based Electrode Architecture Design for Electrochemical Energy Storage
Jian Jiang et al.
ADVANCED MATERIALS (2012)
A review of electrode materials for electrochemical supercapacitors
Guoping Wang et al.
CHEMICAL SOCIETY REVIEWS (2012)
Dissolution of weak acids under laminar flow and rotating disk hydrodynamic conditions: Application of a comprehensive convection-diffusion-migration-reaction transport model
Seshadri Neervannan et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2012)
Synthesis of Single Crystal Hollow Silver Nanoparticles in a Fast Reaction-Diffusion Process
Assaf Ben Moshe et al.
CHEMISTRY OF MATERIALS (2011)
Controlled growth of single-crystalline, nanostructured dendrites and snowflakes of alpha-Fe2O3: influence of the surfactant on the morphology and investigation of morphology dependent magnetic properties
S. Bharathi et al.
CRYSTENGCOMM (2010)
Reaction-Diffusion Model as a Framework for Understanding Biological Pattern Formation
Shigeru Kondo et al.
SCIENCE (2010)
QM/MM Methods for Biomolecular Systems
Hans Martin Senn et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Pattern transition between periodic Liesegang pattern and crystal growth regime in reaction-diffusion systems
Istvan Lagzi et al.
CHEMICAL PHYSICS LETTERS (2009)
Random attractors for stochastic reaction-diffusion equations on unbounded domains
Peter W. Bates et al.
JOURNAL OF DIFFERENTIAL EQUATIONS (2009)
Large-scale pattern growth of graphene films for stretchable transparent electrodes
Keun Soo Kim et al.
NATURE (2009)
Interactions between zebrafish pigment cells responsible for the generation of Turing patterns
Akiko Nakamasu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Accelerating QM/MM free energy calculations: Representing the surroundings by an updated mean charge distribution
Edina Rosta et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Density functional theory for a primitive model of nanoparticle-block copolymer mixtures
Dapeng Cao et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Density functional theory of homopolymer mixtures confined in a slit
Zhencheng Ye et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Evaluation of corrosion rate from polarisation curves not exhibiting a Tafel region
HJ Flitt et al.
CORROSION SCIENCE (2005)
A guide to polarisation curve interpretation:: deconstruction of experimental curves typical of the Fe/H2O/H+/O2 corrosion system
HJ Flitt et al.
CORROSION SCIENCE (2005)
Time-dependent density functional theory of classical fluids
GKL Chan et al.
PHYSICAL REVIEW LETTERS (2005)
Toward identification of the Compound I reactive intermediate in cytochrome P450 chemistry:: A QM/MM study of its EPR and Mossbauer parameters
JC Schöneboom et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Analysis of polarization curves to evaluate polarization sources in hydrogen/air PEM fuel cells
MV Williams et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2005)
Formation of hollow nanocrystals through the nanoscale Kirkendall Effect
YD Yin et al.
SCIENCE (2004)
Dynamical density functional theory and its application to spinodal decomposition
AJ Archer et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Modeling inhomogeneous van der Waals fluids using an analytical direct correlation function
YP Tang et al.
PHYSICAL REVIEW E (2004)
Pattern of reaction diffusion fronts in laminar flows
M Leconte et al.
PHYSICAL REVIEW LETTERS (2003)
Additive Runge-Kutta schemes for convection-diffusion-reaction equations
CA Kennedy et al.
APPLIED NUMERICAL MATHEMATICS (2003)
Structures of hard-sphere fluids from a modified fundamental-measure theory
YX Yu et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method
Q Cui et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
分享论文
