Standout Papers
Citation Impact
Citing Papers
Single-atom dynamics in scanning transmission electron microscopy
2017
Charting the complete elastic properties of inorganic crystalline compounds
2015
Learning surface molecular structures via machine vision
2017
Ionic transport in hybrid lead iodide perovskite solar cells
2015 Standout
Self‐Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites
2014
Strategies for improving the sustainability of structural metals
2019 StandoutNature
Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites
2019 StandoutNobel
Resonant bonding leads to low lattice thermal conductivity
2014
Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond
2008 Standout
Machine learning for molecular and materials science
2018 StandoutNature
Tunable Negative Thermal Expansion in Layered Perovskites from Quasi-Two-Dimensional Vibrations
2016
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties
2018 Standout
Stimuli-responsive supramolecular polymeric materials
2012 Standout
Density functional theory for transition metals and transition metal chemistry
2009
Theory of Hydrogen Migration in Organic–Inorganic Halide Perovskites
2015
The development of molecule-based porous material families and their future prospects
2022 StandoutNobel
Multifunctional Shape‐Memory Polymers
2010
Computer-aided design of high-efficiency GeTe-based thermoelectric devices
2020
Lattice dynamics in Bi2 3 2 3
2012
A critical review of high entropy alloys and related concepts
2016 Standout
Sequencing of metals in multivariate metal-organic frameworks
2020 StandoutScienceNobel
UiO-66 metal organic frameworks with high contents of flexible adipic acid co-linkers
2022 StandoutNobel
Phase Change Materials and Their Application to Nonvolatile Memories
2009
Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering
2017
First-principles phonon calculations of thermal expansion inTi 3 SiC 2 Ti 3 AlC 2 Ti 3 GeC 2
2010
Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6
2016
Stacking fault energies of face-centered cubic concentrated solid solution alloys
2017
Rapid Fabrication of High-Entropy Ceramic Nanomaterials for Catalytic Reactions
2021
Computer Simulation of Liquids
2017 Standout
Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2
2016 StandoutNobel
Halide Perovskite Photovoltaics: Background, Status, and Future Prospects
2019 Standout
Intriguing Optoelectronic Properties of Metal Halide Perovskites
2016 Standout
A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications
2016 Standout
Electrochemical Properties of Three Li2Ni2TeO6 Structural Polymorphs
2019 StandoutNobel
Defects in perovskite-halides and their effects in solar cells
2016
Narrowing the Gap between Theoretical and Practical Capacities in Li‐Ion Layered Oxide Cathode Materials
2017 StandoutNobel
Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
2017 Standout
High-entropy alloys: a critical assessment of their founding principles and future prospects
2016
A computational framework for automation of point defect calculations
2017
Dark state photophysics of nitrogen–vacancy centres in diamond
2012 StandoutNobel
Challenges for Density Functional Theory
2011 Standout
Nanoscale pores plus precipitates rendering high-performance thermoelectric SnTe1-xSex with refined band structures
2019
Advanced Thermoelectric Design: From Materials and Structures to Devices
2020 Standout
Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties
2016
Tutorial: Defects in semiconductors—Combining experiment and theory
2016
Strongly Enhanced Photovoltaic Performance and Defect Physics of Air‐Stable Bismuth Oxyiodide (BiOI)
2017 StandoutNobel
Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments
2022 Standout
Imperfections and their passivation in halide perovskite solar cells
2019 Standout
Linking the electronic structure of solids to their thermodynamic and kinetic properties
2009
The role of local structure in dynamical arrest
2014
ICME for Crashworthiness of TWIP Steels: From Ab Initio to the Crash Performance
2014
Thermodynamics of Antisite Defects in Layered NMC Cathodes: Systematic Insights from High-Precision Powder Diffraction Analyses
2019 StandoutNobel
Thin-Film Preparation and Characterization of Cs3Sb2I9: A Lead-Free Layered Perovskite Semiconductor
2015
Combinatorial Alloy Design by Laser Additive Manufacturing
2016
Multicomponent intermetallic nanoparticles and superb mechanical behaviors of complex alloys
2018 StandoutScience
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
High-entropy functional materials
2018
Significant Roles of Intrinsic Point Defects in Mg2X (X = Si, Ge, Sn) Thermoelectric Materials
2015
Advances in thermoelectric materials research: Looking back and moving forward
2017 StandoutScience
Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments
2012
Crystal symmetry induced structure and bonding manipulation boosting thermoelectric performance of GeTe
2020
Properties and potential optoelectronic applications of lead halide perovskite nanocrystals
2017 StandoutScience
A-Site Cation in Inorganic A3Sb2I9 Perovskite Influences Structural Dimensionality, Exciton Binding Energy, and Solar Cell Performance
2018 StandoutNobel
Shape-Memory Nanopores Induced in Coordination Frameworks by Crystal Downsizing
2013 StandoutScienceNobel
GeTe Thermoelectrics
2020
Soft Robotic Grippers
2018 Standout
Direct observation of individual hydrogen atoms at trapping sites in a ferritic steel
2017 Science
Improving the Carrier Lifetime of Tin Sulfide via Prediction and Mitigation of Harmful Point Defects
2017 StandoutNobel
High-Efficiency Perovskite Solar Cells
2020 Standout
Quantification of solute deuterium in titanium deuteride by atom probe tomography with both laser pulsing and high-voltage pulsing: influence of the surface electric field
2019
First principles phonon calculations in materials science
2015 Standout
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
2021 Standout
Thermoelectric GeTe with Diverse Degrees of Freedom Having Secured Superhigh Performance
2019
Electronic Properties of Ce3+-Doped Sr3Al2O5Cl2: A Combined Spectroscopic and Theoretical Study
2015
Data-Driven Design of Ecofriendly Thermoelectric High-Entropy Sulfides
2018
Organised chaos: entropy in hybrid inorganic–organic systems and other materials
2016
Disentangling Rotational Dynamics and Ordering Transitions in a System of Self-Organizing Protein Nanorods via Rotationally Invariant Latent Representations
2021 StandoutNobel
Phase‐Change Materials: Vibrational Softening upon Crystallization and Its Impact on Thermal Properties
2011
Long persistent phosphors—from fundamentals to applications
2016 Standout
High dislocation density–induced large ductility in deformed and partitioned steels
2017 StandoutScience
Defect Physics and Chemistry in Layered Mixed Transition Metal Oxide Cathode Materials: (Ni,Co,Mn) vs (Ni,Co,Al)
2016
A New Dimension for Coordination Polymers and Metal–Organic Frameworks: Towards Functional Glasses and Liquids
2019 StandoutNobel
High-entropy alloys
2019 Standout
Controlled Assembly and Anomalous Thermal Expansion of Ultrathin Cesium Lead Bromide Nanoplatelets
2023 StandoutNobel
High Defect Tolerance in Lead Halide Perovskite CsPbBr3
2017
Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
2017 StandoutScience
Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics
2015 StandoutScience
Lead Halide Perovskite Nanocrystals with Low Inhomogeneous Broadening and High Coherent Fraction through Dicationic Ligand Engineering
2023 StandoutNobel
Ab initiocalculations of the phonon spectra and the thermal expansion coefficients of the4 d
2008
High Tolerance to Iron Contamination in Lead Halide Perovskite Solar Cells
2017 StandoutNobel
Phonon softening in paramagnetic bcc Fe and its relationship to the pressure-induced phase transition
2014
Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening
2017 StandoutNobel
Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design
2016 Standout
Deformation mechanism of ω-enriched Ti–Nb-based gum metal: Dislocation channeling and deformation induced ω–β transformation
2015
Works of Blazej Grabowski being referenced
DFT-based materials and steel design at finite temperatures
2011
Advancing density functional theory to finite temperatures: methods and applications in steel design
2011
Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment
2014
A map for phase-change materials
2008
Understanding Anharmonicity in fcc Materials: From its Origin toab initioStrategies beyond the Quasiharmonic Approximation
2015
First-principles calculations for point defects in solids
2014 Standout
Impact of local electrostatic field rearrangement on field ionization
2018
Ab initioup to the melting point: Anharmonicity and vacancies in aluminum
2009
Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels
2014
Structural anomaly in the high-entropy alloy ZrNbTiTaHf
2015
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one
2015
Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment
2016
Phonon broadening in high entropy alloys
2017
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron
2012
Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed byAb initioThermodynamics
2014
Origin of shear induced β to ω transition in Ti–Nb-based alloys
2015
Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity
2017
“Treasure maps” for magnetic high-entropy-alloys from theory and experiment
2015
Ab initiostudy of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends
2007