Standout Papers
- Interfaces in Crystalline Materials (1995)
- Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study (1998)
Citation Impact
Citing Papers
Magnetic properties and energy-mapping analysis
2012
All-Electron Self-ConsistentG W
2004
Competition between heavy fermion and Kondo interaction in isoelectronic A-site-ordered perovskites
2014 StandoutNobel
Intrinsicn In 2 O 3 SnO 2
2009
Density functional theory for transition metals and transition metal chemistry
2009
Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides
2017
Electrically driven directional motion of a four-wheeled molecule on a metal surface
2011 StandoutNatureNobel
Surface Reconstruction and Decahedral Structure of Bimetallic Nanoparticles
2004
Searching for the optimum structures of alloy nanoclusters
2007
The origin of the enhanced oxygen storage capacity of Ce1−x(Pd/Pt)xO2
2011
Entropic Effects on the Size Dependence of Cluster Structure
2001
Electron-pinned defect-dipoles for high-performance colossal permittivity materials
2013 Standout
Anomalous Manganese Activation of a Pyrophosphate Cathode in Sodium Ion Batteries: A Combined Experimental and Theoretical Study
2013
Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO3−x
2016 Standout
Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit
2017 StandoutNature
Zhang-Rice physics and anomalous copper states in A-site ordered perovskites
2013 StandoutNobel
Separating water isotopologues using diffusion-regulatory porous materials
2022 StandoutNatureNobel
Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals
2017 StandoutNature
Formalism, analytical model, and a priori Green’s-function-based calculations of the current–voltage characteristics of molecular wires
2000
Activation of surface oxygen sites on an iridium-based model catalyst for the oxygen evolution reaction
2016
Analytical and computational description of effect of grain size on yield stress of metals
2001
Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
2005
Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)
2015 Standout
Sequencing of metals in multivariate metal-organic frameworks
2020 StandoutScienceNobel
Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers
2015
Effect of bias-induced spin flips on spin torque: Enhancement of current and spin transfer in magnetic tunnel junctions
2006 StandoutNobel
First-principles calculations for point defects in solids
2014 Standout
Electronic decoupling of a cyclophane from a metal surface
2010 StandoutNobel
Molecular dynamics simulation study of the melting of Pd-Pt nanoclusters
2005
The electronic structure and band gap of LiFePO4 and LiMnPO4
2004
Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
2012
On non-equilibrium grain boundaries and their effect on thermal and mechanical behaviour: a molecular dynamics computer simulation
2002
Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2
2016 StandoutNobel
Microscopic Origin of Conducting Channels in Metallic Atomic-Size Contacts
1998
Gold Nanoparticles: Assembly, Supramolecular Chemistry, Quantum-Size-Related Properties, and Applications toward Biology, Catalysis, and Nanotechnology
2003 Standout
Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles
2008 Standout
Combining theory and experiment in electrocatalysis: Insights into materials design
2017 StandoutScience
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
2008
Electrochemical Properties of Three Li2Ni2TeO6 Structural Polymorphs
2019 StandoutNobel
Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74
2016
Many-body potentials and atomic-scale relaxations in noble-metal alloys
1990
Resonant inelastic tunneling in molecular junctions
2006
Mechanical properties of nanocrystalline materials
2005 Standout
Wetting of nanoparticles and nanoparticle arrays
2002
Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2
2015
Understanding the p-type defect chemistry of CuCrO2
2011
Identifying the Active Surfaces of Electrochemically Tuned LiCoO2for Oxygen Evolution Reaction
2017
An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation
2008
Theoretical Study of the Structural Evolution of a Na2FeMn(CN)6 Cathode upon Na Intercalation
2015 StandoutNobel
Interaction between dislocations and grain boundaries under an indenter – a molecular dynamics simulation
2004
Phase separation inLi x FePO 4
2004
Gold-supported cerium-doped NiOx catalysts for water oxidation
2016
Short O–O separation in layered oxide Na 0.67 CoO 2 enables an ultrafast oxygen evolution reaction
2019 StandoutNobel
Tight-binding potentials for transition metals and alloys
1993 Standout
First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach
2008
Mechanical behavior of nanocrystalline metals and alloys11The Golden Jubilee Issue—Selected topics in Materials Science and Engineering: Past, Present and Future, edited by S. Suresh
2003 Standout
Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane
2017 StandoutNobel
Small polarons in Nb- and Ta-doped rutile and anatase TiO2
2009
Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters
2005
On the effect of grain size on yield stress: extension into nanocrystalline domain
2001
Comparison of the polymorphs of VOPO4 as multi-electron cathodes for rechargeable alkali-ion batteries
2017 StandoutNobel
Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations
2014
Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional
2011
Formation and diffusion of vacancy-polaron complex in olivine-type LiMnPO4 4
2011
Towards a general strategy for global interatomic potentials for elemental solids, surfaces and clusters
1996
Elucidating the Nature of Pseudo Jahn–Teller Distortions in LixMnPO4: Combining Density Functional Theory with Soft and Hard X-ray Spectroscopy
2013 StandoutNobel
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
2006
Thermodynamics, Kinetics and Structural Evolution of ε-LiVOPO4 over Multiple Lithium Intercalation
2016 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Contact to single atoms and molecules with the tip of a scanning tunnelling microscope
2008
First-Principles Study on the Thermal Stability of LiNiO2 Materials Coated by Amorphous Al2O3 with Atomic Layer Thickness
2015
Finely Controlled Stepwise Engineering of Pore Environments and Mechanistic Elucidation of Water‐Stable, Flexible 2D Porous Coordination Polymers
2018 StandoutNobel
Grain-boundary sliding in nanocrystalline fcc metals
2001
Effect of Cr substitution on the electronic structure ofCuAl 1 − x Cr x O 2
2009
Electronic excitations: density-functional versus many-body Green’s-function approaches
2002 Standout
Adhesion between atomically flat metallic surfaces
1991
Segregation in model palladium—cobalt clusters
1998
Fracture toughness and fatigue crack growth characteristics of nanotwinned copper
2011
Structures of Metal–Organic Frameworks with Rod Secondary Building Units
2016 StandoutNobel
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting
2015 Standout
Electromagnetic interference shielding with 2D transition metal carbides (MXenes)
2016 StandoutScience
Bulk nanostructured materials from severe plastic deformation
2000 Standout
Thermal Stability and Reactivity of Cathode Materials for Li-Ion Batteries
2016 StandoutNobel
Generalized Koopmans density functional calculations reveal the deep acceptor state ofN O
2010
Interatomic potentials for monoatomic metals from experimental data andab initiocalculations
1999 Standout
Rational synthesis and electrochemical performance of LiVOPO4 polymorphs
2019 StandoutNobel
Oxidation energies of transition metal oxides within theGGA + U
2006 Standout
Reduced and n-Type Doped TiO2: Nature of Ti3+ Species
2009
Linear response approach to the calculation of the effective interaction parameters in theLDA + U
2005 Standout
Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO3(B = Cr, Mn, Fe, Co and Ni)
2015
Impact on electronic correlations on the structural stability, magnetism, and voltage ofLiCoPO 4
2004
Garnet Electrolyte with an Ultralow Interfacial Resistance for Li-Metal Batteries
2018 StandoutNobel
Self-consistentG W
2007 Standout
Comparison of small polaron migration and phase separation in olivine LiMnPO4 4
2011
A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2
2009
Current-driven dynamics in molecular-scale devices
2003
Semiconducting graphene nanostrips with edge disorder
2007
Theoretical and Experimental Study of Vanadium-Based Fluorophosphate Cathodes for Rechargeable Batteries
2014 StandoutNobel
Accurate prediction of defect properties in density functional supercell calculations
2009
A simple empirical N-body potential for transition metals
1984 Standout
Superior Oxygen Electrocatalysis on RuSex Nanoparticles for Rechargeable Air Cathodes
2017 StandoutNobel
Chaotic Dirac Billiard in Graphene Quantum Dots
2008 StandoutScienceNobel
Jumps and concerted moves in Cu, Ag, and Au(110) adatom self-diffusion
1999
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Calculation of point-defect entropy in metals
2001
A fracture-resistant high-entropy alloy for cryogenic applications
2014 StandoutScience
Reactivity on the (110) Surface of Ceria: A GGA+UStudy of Surface Reduction and the Adsorption of CO and NO2
2009
Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
2011 StandoutScience
Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements
2008
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
2013
Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries
2010 StandoutNobel
Mesoscale investigation of the deformation field of an aluminum bicrystal
1998
Thermal Diffusion Processes in Metal-Tip-Surface Interactions: Contact Formation and Adatom Mobility
1996
Molecular dynamics study of bimetallic nanoparticles: the case of AuxCuy alloy clusters
2003
Interface Stability in Solid-State Batteries
2015
Spatial distribution of the electric current and field in atomic-scale conductors
1999
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water
2013
Ultimate Limits to Intercalation Reactions for Lithium Batteries
2014 StandoutNobel
Melting of Bimetallic Cu−Ni Nanoclusters
2002
Ab initiostudy of the migration of small polarons in olivineLi x FePO 4
2006
Ferromagnetic two-dimensional crystals: Single layers of K2 4
2013 Nobel
Microstructural evolution in adiabatic shear localization in stainless steel
2003
First principles study of Jahn–Teller effects in LixMnPO4
2009
Density-functional method for nonequilibrium electron transport
2002 Standout
A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials
2006
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
2000 Standout
Works of Adrian P. Sutton being referenced
Direct free energy minimization methods: application to grain boundaries
1992
Current-Induced Embrittlement of Atomic Wires
2001
Interfaces in Crystalline Materials
1995 Standout
Temperature-dependent interatomic forces
1989
On the stability of a tip and flat at very small separations
1988
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
1998 Standout
Power dissipation in nanoscale conductors
2002
Interatomic potentials for atomistic studies of defects in binary alloys
1982
Long-range Finnis–Sinclair potentials
1990
Elastic quantum transport through small structures
1993
Current-induced forces in atomic-scale conductors
2000
Inelastic current voltage spectroscopy of atomic wires
2003
Surface states on NiO (100) and the origin of the contrast reversal in atomically resolved scanning tunneling microscope images
1997