Related references
Note: Only part of the references are listed.Transition Metal and N Doping on AIP Monolayers for Bifunctional Oxygen Electrocatalysts: Density Functional Theory Study Assisted by Machine Learning Description
Xuefei Liu et al.
ACS APPLIED MATERIALS & INTERFACES (2022)
Sublayer-enhanced atomic sites of single atom catalysts through in situ atomization of metal oxide nanoparticles
Xing Wu et al.
ENERGY & ENVIRONMENTAL SCIENCE (2022)
Coordination environments tune the activity of oxygen catalysis on single atom catalysts: A computational study
Gaofan Xiao et al.
NANO RESEARCH (2022)
Data-Driven High-Throughput Rational Design of Double-Atom Catalysts for Oxygen Evolution and Reduction
Lianping Wu et al.
ADVANCED FUNCTIONAL MATERIALS (2022)
High-throughput screening of carbon-supported single metal atom catalysts for oxygen reduction reaction
Yiran Wang et al.
NANO RESEARCH (2022)
Establishing a theoretical insight for penta-coordinated iron-nitrogen-carbon catalysts toward oxygen reaction
Ruihu Lu et al.
NANO RESEARCH (2022)
Engineering the Local Coordination Environment and Density of FeN4 Sites by Mn Cooperation for Electrocatalytic Oxygen Reduction
Huizhu Cai et al.
SMALL (2022)
Iron atom-cluster interactions increase activity and improve durability in Fe-N-C fuel cells
Xin Wan et al.
NATURE COMMUNICATIONS (2022)
Revealing the oxygen Reduction/Evolution reaction activity origin of Carbon-Nitride-Related Single-Atom catalysts: Quantum chemistry in artificial intelligence
Xuhao Wan et al.
CHEMICAL ENGINEERING JOURNAL (2022)
Unraveling the mechanism of ligands regulating electronic structure of MN4 sites with optimized ORR catalytic performance
Bing Li et al.
APPLIED SURFACE SCIENCE (2022)
Recent advances in knowledge discovery for heterogeneous catalysis using machine learning
M. Erdem Gunay et al.
CATALYSIS REVIEWS-SCIENCE AND ENGINEERING (2021)
Two-dimensional IrN2 monolayer: An efficient bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions
Jingjing Jia et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE (2021)
Machine learning-accelerated prediction of overpotential of oxygen evolution reaction of single-atom catalysts
Lianping Wu et al.
ISCIENCE (2021)
Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction
Xuhao Wan et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)
Transition Metal and N Doping on AlP Monolayers for Bifunctional Oxygen Electrocatalysts: Density Functional Theory Study Assisted by Machine Learning Description
Xuefei Liu et al.
ACS APPLIED MATERIALS & INTERFACES (2021)
Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis
Jiayan Xu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Conversion of non-van der Waals solids to 2D transition-metal chalcogenides
Zhiguo Du et al.
NATURE (2020)
Bimetallic Pairs Supported on Graphene as Efficient Electrocatalysts for Nitrogen Fixation: Search for the Optimal Coordination Atoms
Riming Hu et al.
CHEMSUSCHEM (2020)
A study on the hydrogen storage performance of graphene-Pd(T)-graphene structure
Weizhi Tian et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)
High-Throughput Screening of Hydrogen Evolution Reaction Catalysts in MXene Materials
Jingnan Zheng et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Study on the hydrogen storage performance of graphene(N)-Sc-graphene(N) structure
Hong Cui et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)
Enhanced electrochemical oxygen evolution reaction activity on natural single-atom catalysts transition metal phthalocyanines: the substrate effect
Xuhao Wan et al.
CATALYSIS SCIENCE & TECHNOLOGY (2020)
Accelerating 2D MXene catalyst discovery for the hydrogen evolution reaction by computer-driven workflow and an ensemble learning strategy
Xiaoxu Wang et al.
JOURNAL OF MATERIALS CHEMISTRY A (2020)
Rational prediction of multifunctional bilayer single atom catalysts for the hydrogen evolution, oxygen evolution and oxygen reduction reactions
Riming Hu et al.
NANOSCALE (2020)
Self-Adjusting Activity Induced by Intrinsic Reaction Intermediate in Fe-N-C Single-Atom Catalysts
Yu Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Improved Oxygen Reduction Activity in Heteronuclear FeCo-Codoped Graphene: A Theoretical Study
Yanan Meng et al.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2019)
Quantum capacitance of transition metal and nitrogen co-doped graphenes as supercapacitors electrodes: A DFT study
Riming Hu et al.
APPLIED SURFACE SCIENCE (2019)
Implicit self-consistent electrolyte model in plane-wave density-functional theory
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Activity and Stability of Pt/IrO2 Bifunctional Materials as Catalysts for the Oxygen Evolution/Reduction Reactions
Gabriel C. da Silva et al.
ACS CATALYSIS (2018)
Machine learning for molecular and materials science
Keith T. Butler et al.
NATURE (2018)
A universal principle for a rational design of single-atom electrocatalysts
Haoxiang Xu et al.
NATURE CATALYSIS (2018)
Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials
Austin D. Sendek et al.
ENERGY & ENVIRONMENTAL SCIENCE (2017)
The path towards sustainable energy
Steven Chu et al.
NATURE MATERIALS (2017)
Single-Atom Electrocatalysts
Chengzhou Zhu et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Electrocatalysis for the oxygen evolution reaction: recent development and future perspectives
Nian-Tzu Suen et al.
CHEMICAL SOCIETY REVIEWS (2017)
Porous cobalt-iron nitride nanowires as excellent bifunctional electrocatalysts for overall water splitting
Yanyong Wang et al.
CHEMICAL COMMUNICATIONS (2016)
Machine-learning prediction of the d-band center for metals and bimetals
Ichigaku Takigawa et al.
RSC ADVANCES (2016)
Nanoporous Graphene with Single-Atom Nickel Dopants: An Efficient and Stable Catalyst for Electrochemical Hydrogen Production
H. -J. Qiu et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Recent advances in controlled synthesis of two-dimensional transition metal dichalcogenides via vapour deposition techniques
Yumeng Shi et al.
CHEMICAL SOCIETY REVIEWS (2015)
Phonon and Raman scattering of two-dimensional transition metal dichalcogenides from monolayer, multilayer to bulk material
Xin Zhang et al.
CHEMICAL SOCIETY REVIEWS (2015)
The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations
Joseph H. Montoya et al.
CHEMSUSCHEM (2015)
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis
Wesley T. Hong et al.
ENERGY & ENVIRONMENTAL SCIENCE (2015)
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
Andrew J. Medford et al.
JOURNAL OF CATALYSIS (2015)
Atomic cobalt on nitrogen-doped graphene for hydrogen generation
Huilong Fei et al.
NATURE COMMUNICATIONS (2015)
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
High-performance Ag-Co alloy catalysts for electrochemical oxygen reduction
Adam Holewinski et al.
NATURE CHEMISTRY (2014)
Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids
Atsuto Seko et al.
PHYSICAL REVIEW B (2014)
Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene
Sheneve Z. Butler et al.
ACS NANO (2013)
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies
Katja Hansen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Catalytically active single-atom niobium in graphitic layers
Xuefeng Zhang et al.
NATURE COMMUNICATIONS (2013)
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Matthias Rupp et al.
PHYSICAL REVIEW LETTERS (2012)
Finding Nature's Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
Geoffroy Hautier et al.
CHEMISTRY OF MATERIALS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Stochastic gradient boosting
JH Friedman
COMPUTATIONAL STATISTICS & DATA ANALYSIS (2002)
Greedy function approximation: A gradient boosting machine
JH Friedman
ANNALS OF STATISTICS (2001)