Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence
出版年份 2019 全文链接
标题
Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence
作者
关键词
-
出版物
ADVANCED FUNCTIONAL MATERIALS
Volume -, Issue -, Pages 1900778
出版商
Wiley
发表日期
2019-07-24
DOI
10.1002/adfm.201900778
参考文献
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。- Deep learning analysis of defect and phase evolution during electron beam-induced transformations in WS2
- (2019) Artem Maksov et al. npj Computational Materials
- Activity, Selectivity, and Durability of Ruthenium Nanoparticle Catalysts for Ammonia Synthesis by Reactive Molecular Dynamics Simulation: Size Effect
- (2018) Sung-Yup Kim et al. ACS Applied Materials & Interfaces
- Under Diffusion Control: from Structuring Matter to Directional Motion
- (2018) Luca Cera et al. ADVANCED MATERIALS
- Enhancement of ion conductivity for doped electrolytes in SOFC by MD modeling
- (2018) Hsin-Yi Lai et al. COMPUTATIONAL MATERIALS SCIENCE
- Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept
- (2018) Dundar E. Yilmaz et al. Journal of Physical Chemistry C
- Domain Wall Motion in Perovskite Ferroelectrics Studied by the Nudged Elastic Band Method
- (2018) X. Y. Li et al. Journal of Physical Chemistry C
- Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study
- (2018) Samuel Bertolini et al. Journal of Physical Chemistry C
- Applications of nanoparticle systems in drug delivery technology
- (2018) Syed A.A. Rizvi et al. SAUDI PHARMACEUTICAL JOURNAL
- Boosting hot electron flux and catalytic activity at metal–oxide interfaces of PtCo bimetallic nanoparticles
- (2018) Hyosun Lee et al. Nature Communications
- Defect Dynamics in 2-D MoS2 Probed by Using Machine Learning, Atomistic Simulations, and High-Resolution Microscopy
- (2018) Tarak K. Patra et al. ACS Nano
- Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study
- (2018) Kuan Lu et al. Journal of Physical Chemistry C
- ReaxFF Simulations of Lignin Fragmentation on a Palladium-Based Heterogeneous Catalyst in Methanol–Water Solution
- (2018) Susanna Monti et al. Journal of Physical Chemistry Letters
- Advanced sulfide solid electrolyte by core-shell structural design
- (2018) Fan Wu et al. Nature Communications
- Nudged elastic band calculations accelerated with Gaussian process regression
- (2017) Olli-Pekka Koistinen et al. JOURNAL OF CHEMICAL PHYSICS
- Study of Li atom diffusion in amorphous Li3PO4 with neural network potential
- (2017) Wenwen Li et al. JOURNAL OF CHEMICAL PHYSICS
- Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations
- (2017) Leif C. Kröger et al. Journal of Chemical Theory and Computation
- ReaxFF Molecular Dynamics Simulations of Water Stability of Interpenetrated Metal–Organic Frameworks
- (2017) Xiu Ying Liu et al. Journal of Physical Chemistry C
- Thermal Decomposition of Erythritol Tetranitrate: A Joint Experimental and Computational Study
- (2017) Jimmie C. Oxley et al. Journal of Physical Chemistry C
- Self-Diffusion of Surface Defects at Copper–Water Interfaces
- (2017) Suresh Kondati Natarajan et al. Journal of Physical Chemistry C
- Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field
- (2017) Kang-Seop Yun et al. Journal of Physical Chemistry Letters
- Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process with Performance at the Cell Level
- (2017) Alain C. Ngandjong et al. Journal of Physical Chemistry Letters
- ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2)
- (2017) Alireza Ostadhossein et al. Journal of Physical Chemistry Letters
- Probing the Role of Electrode Microstructure in the Lithium-Ion Battery Thermal Behavior
- (2017) Chien-Fan Chen et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces
- (2017) Sungwook Hong et al. NANO LETTERS
- Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation
- (2017) Qian Mao et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Nanocomposite Materials for the Sodium-Ion Battery: A Review
- (2017) Yaru Liang et al. Small
- Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal
- (2017) Yasushi Shibuta et al. Nature Communications
- Effects of the microstructure of solid-electrolyte-coated LiCoO2 on its discharge properties in all-solid-state lithium batteries
- (2017) Yusuke Ito et al. Journal of Materials Chemistry A
- Chemical composition and formation mechanisms in the cathode-electrolyte interface layer of lithium manganese oxide batteries from reactive force field (ReaxFF) based molecular dynamics
- (2017) Sahithya Reddivari et al. Frontiers in Energy
- Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures
- (2017) Gregory A. Vetterick et al. Scientific Reports
- Diffusion and Directionality of Charged Nanoparticles on Lipid Bilayer Membrane
- (2016) Pengyu Chen et al. ACS Nano
- Submicrometer-scale molecular dynamics simulation of nucleation and solidification from undercooled melt: Linkage between empirical interpretation and atomistic nature
- (2016) Yasushi Shibuta et al. ACTA MATERIALIA
- Amp : A modular approach to machine learning in atomistic simulations
- (2016) Alireza Khorshidi et al. COMPUTER PHYSICS COMMUNICATIONS
- Acceleration of saddle-point searches with machine learning
- (2016) Andrew A. Peterson JOURNAL OF CHEMICAL PHYSICS
- eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations
- (2016) Md Mahbubul Islam et al. Journal of Chemical Theory and Computation
- Development of a ReaxFF Reactive Force Field for the Pt–Ni Alloy Catalyst
- (2016) Yun Kyung Shin et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry
- (2016) David Furman et al. Journal of Physical Chemistry C
- Mechanism of Intact Adsorbed Molecules Ejection Using High Intensity Laser Pulses
- (2016) David Furman et al. Journal of Physical Chemistry C
- Shockwave Energy Dissipation in Metal–Organic Framework MOF-5
- (2016) Kiettipong Banlusan et al. Journal of Physical Chemistry C
- Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study
- (2016) Md Mahbubul Islam et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Lithium diffusion coefficient in amorphous lithium phosphate thin films measured by secondary ion mass spectroscopy with isotope exchange methods
- (2016) Naoaki Kuwata et al. SOLID STATE IONICS
- The Modern Temperature-Accelerated Dynamics Approach
- (2016) Richard J. Zamora et al. Annual Review of Chemical and Biomolecular Engineering
- The ReaxFF reactive force-field: development, applications and future directions
- (2016) Thomas P Senftle et al. npj Computational Materials
- Effect of Surface Microstructure on Electrochemical Performance of Garnet Solid Electrolytes
- (2015) Lei Cheng et al. ACS Applied Materials & Interfaces
- Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field
- (2015) Chenyu Zou et al. ACTA MATERIALIA
- The parallel replica dynamics method – Coming of age
- (2015) Danny Perez et al. COMPUTATIONAL MATERIALS SCIENCE
- Machine learning for quantum mechanics in a nutshell
- (2015) Matthias Rupp INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
- (2015) Md Mahbubul Islam et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Learning scheme to predict atomic forces and accelerate materials simulations
- (2015) V. Botu et al. PHYSICAL REVIEW B
- Big Data of Materials Science: Critical Role of the Descriptor
- (2015) Luca M. Ghiringhelli et al. PHYSICAL REVIEW LETTERS
- Density functional theory: Its origins, rise to prominence, and future
- (2015) R. O. Jones REVIEWS OF MODERN PHYSICS
- Aqueous proton transfer across single-layer graphene
- (2015) Jennifer L. Achtyl et al. Nature Communications
- Adaptive machine learning framework to accelerateab initiomolecular dynamics
- (2014) Venkatesh Botu et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques
- (2014) H. Z. Fang et al. JOURNAL OF APPLIED PHYSICS
- A Time-Independent Free Energy Estimator for Metadynamics
- (2014) Pratyush Tiwary et al. JOURNAL OF PHYSICAL CHEMISTRY B
- ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell
- (2014) Boris V. Merinov et al. Journal of Physical Chemistry Letters
- Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms
- (2014) David Furman et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries
- (2014) Md Mahbubul Islam et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Well-Tempered Metadynamics Converges Asymptotically
- (2014) James F. Dama et al. PHYSICAL REVIEW LETTERS
- Searching for exotic particles in high-energy physics with deep learning
- (2014) P. Baldi et al. Nature Communications
- Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation
- (2013) Liangliang Huang et al. JOURNAL OF CHEMICAL PHYSICS
- First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations
- (2013) Naomi Rom et al. Journal of Physical Chemistry C
- Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds
- (2013) Kaushik L. Joshi et al. Journal of Physical Chemistry Letters
- On the Role of Specific Interactions in the Diffusion of Nanoparticles in Aqueous Polymer Solutions
- (2013) Ellina A. Mun et al. LANGMUIR
- Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems
- (2013) Sung-Yup Kim et al. LANGMUIR
- Three-dimensional imaging of dislocations in a nanoparticle at atomic resolution
- (2013) Chien-Chun Chen et al. NATURE
- Accelerated Materials Design of Lithium Superionic Conductors Based on First-Principles Calculations and Machine Learning Algorithms
- (2013) Koji Fujimura et al. Advanced Energy Materials
- Accelerating materials property predictions using machine learning
- (2013) Ghanshyam Pilania et al. Scientific Reports
- Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
- (2013) Anubhav Jain et al. APL Materials
- Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF
- (2012) Dmitry Bedrov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Using sketch-map coordinates to analyze and bias molecular dynamics simulations
- (2012) G. A. Tribello et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Diffusion of Nanoparticles in a Biofilm
- (2011) Thomas-Otavio Peulen et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Simplifying the representation of complex free-energy landscapes using sketch-map
- (2011) Michele Ceriotti et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Molecular dynamics simulations of stability of metal–organic frameworks against H2O using the ReaxFF reactive force field
- (2010) Sang Soo Han et al. CHEMICAL COMMUNICATIONS
- Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
- (2010) Geoffroy Hautier et al. CHEMISTRY OF MATERIALS
- Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
- (2010) Denis Fourches et al. Journal of Chemical Information and Modeling
- Communication: κ-dynamics—An exact method for accelerating rare event classical molecular dynamics
- (2010) Chun-Yaung Lu et al. JOURNAL OF CHEMICAL PHYSICS
- Development of a Reactive Force Field for Iron−Oxyhydroxide Systems
- (2010) Masoud Aryanpour et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
- (2010) Albert P. Bartók et al. PHYSICAL REVIEW LETTERS
- A self-learning algorithm for biased molecular dynamics
- (2010) Gareth A. Tribello et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Determination of local diffusion properties in heterogeneous biomaterials
- (2009) Niklas Lorén et al. ADVANCES IN COLLOID AND INTERFACE SCIENCE
- Revisiting Hume-Rothery’s Rules with artificial neural networks
- (2008) Y.M. Zhang et al. ACTA MATERIALIA
- ReaxFF Reactive Force Field for the Y-Doped BaZrO3Proton Conductor with Applications to Diffusion Rates for Multigranular Systems
- (2008) Adri C. T. van Duin et al. JOURNAL OF PHYSICAL CHEMISTRY A
- ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia
- (2008) Adri C. T. van Duin et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- (2008) Alessandro Barducci et al. PHYSICAL REVIEW LETTERS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started