Citation Impact
Citing Papers
Electroreduction of carbon monoxide to liquid fuel on oxide-derived nanocrystalline copper
2014 StandoutNature
Anatase TiO2 single crystals with a large percentage of reactive facets
2008 StandoutNature
Turning aluminium into a noble-metal-like catalyst for low-temperature activation of molecular hydrogen
2011
Big–deep–smart data in imaging for guiding materials design
2015
Upscaling, integration and electrical characterization of molecular junctions
2008
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
2008
Redshift in the Optical Absorption of ZnO Single Crystals in the Presence of an Intense Midinfrared Laser Field
2011 StandoutNobel
Machine learning for molecular and materials science
2018 StandoutNature
A two-dimensional phase of TiO2 with a reduced bandgap
2011
Engineering atomic and molecular nanostructures at surfaces
2005 StandoutNature
Density functional theory for transition metals and transition metal chemistry
2009
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
2008 Standout
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
2015 StandoutNature
FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations
2009
Application of quantum chemistry to nanotechnology: electron and spin transport in molecular devices
2009
Role of axially coordinated surface sites for electrochemically controlled carbon monoxide adsorption on single crystal copper electrodes
2011
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
2008
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
High hopes: can molecular electronics realise its potential?
2012 StandoutNobel
GROWTH, MORPHOLOGY, INTERFACIAL EFFECTS AND CATALYTIC PROPERTIES OF Au ON TiO 2
2001
Adsorption of sulfur on TiO2(110) studied with STM, LEED and XPS: temperature-dependent change of adsorption site combined with O–S exchange
2000
Supercell size scaling of density functional theory formation energies of charged defects
2009
Structure of a Thiol Monolayer-Protected Gold Nanoparticle at 1.1 A Resolution
2007 StandoutScienceNobel
Electronic factors determining the reactivity of metal surfaces
1995 Standout
First-principles calculations for point defects in solids
2014 Standout
Identification of the "Active Sites" of a Surface-Catalyzed Reaction
1996 StandoutScienceNobel
Morphology Design of Porous Coordination Polymer Crystals by Coordination Modulation
2011 StandoutNobel
Interaction of nanostructured metal overlayers with oxide surfaces
2007
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
2010
Resolving the Structure of Ti3C2Tx MXenes through Multilevel Structural Modeling of the Atomic Pair Distribution Function
2015
Electron emission induced modifications in amorphous tetrahedral diamondlike carbon
1998
Diffusion of Al, O, Pt, Hf, and Y atoms on α-Al2O3(0001): implications for the role of alloying elements in thermal barrier coatings
2010
Stabilization of Platinum Oxygen-Reduction Electrocatalysts Using Gold Clusters
2007 StandoutScience
McMurry Chemistry on TiO2(110): Reductive C═C Coupling of Benzaldehyde Driven by Titanium Interstitials
2009
Nanosized (μ12-Pt)Pd164-xPtx(CO)72(PPh3)20(x≈ 7) Containing Pt-Centered Four-Shell 165-Atom Pd−Pt Core with Unprecedented Intershell Bridging Carbonyl Ligands: Comparative Analysis of Icosahedral Shell-Growth Patterns with Geometrically Related Pd145(CO)x(PEt3)30(x≈ 60) Containing Capped Three-Shell Pd145Core
2007
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
A highly active and stable IrO x /SrIrO 3 catalyst for the oxygen evolution reaction
2016 StandoutScience
Electronic structure of wurtzite ZnO: Nonlocal pseudopotential and ab initio calculations
2007
Morphology change of oxygen-restructuredTiO 2 ( 110 ) ( 1 × 2 )
2000
Epitaxial growth and properties of thin film oxides
2000
Supramolecular Double-Helix Formation by Diastereoisomeric Conformations of Configurationally Enantiomeric Macrocycles
2016 StandoutNobel
Diamond-like amorphous carbon
2002 Standout
Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets
2008
Gap formation and defect states in tetrahedral amorphous carbon
1996
Electrostatic interactions between charged defects in supercells
2010
The interaction of water with solid surfaces: fundamental aspects revisited
2002 Standout
Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional
2007
Chiroptical Molecular Switches
2000 StandoutNobel
Understanding Metal Oxide Surfaces at the Atomic Scale: STM Investigations of Bulk-defect Dependent Surface Processes
2000
Nanostructural study of the thermal transformation of diamond-like amorphous carbon into an ultrahard carbon nanocomposite
2001
Effect of substrate temperature on the epitaxial growth of Au on TiO2(110)
2001
Ion-dependent protein–surface interactions from intrinsic solvent response
2021 StandoutNobel
The Role of Interstitial Sites in the Ti 3d Defect State in the Band Gap of Titania
2008 Science
Band Bending in Semiconductors: Chemical and Physical Consequences at Surfaces and Interfaces
2012 Standout
Molecular-Scale Electronics: From Concept to Function
2016 Standout
Folding of Oligoviologens Induced by Radical–Radical Interactions
2014 StandoutNobel
Oxygen-induced restructuring of rutile TiO2(110): formation mechanism, atomic models, and influence on surface chemistry
1999
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
2004 Standout
Mixed Monolayers of Spiropyrans Maximize Tunneling Conductance Switching by Photoisomerization at the Molecule–Electrode Interface in EGaIn Junctions
2016 StandoutNobel
One-Dimensional Electrical Contact to a Two-Dimensional Material
2013 StandoutScience
Measurement of the surface-growth kinetics of reducedTiO 2 ( 110 )
2002
Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects
2006
Effect of spatial nonlocality on the density functional band gap
2006
Metal−Oxide Interfacial Reactions: Encapsulation of Pd on TiO2(110)
2004
Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations
2012 StandoutScience
Imaging gold clusters on TiO2(110) at elevated pressures and temperatures
2000
Electronic structure basic theory and practical methods
2004
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
1999 Standout
Sulfur onTiO 2 ( 110 )
2001
A Field Guide to Foldamers
2001 Standout
Enhancing Hydrogen Evolution Activity in Water Splitting by Tailoring Li + -Ni(OH) 2 -Pt Interfaces
2011 StandoutScience
Ultrahard carbon nanocomposite films
2000
Molecular-Level Insights into Photocatalysis from Scanning Probe Microscopy Studies on TiO2(110)
2013
Finite-size supercell correction schemes for charged defect calculations
2012
Structures of sulfur on TiO2() determined by scanning tunneling microscopy, X-ray photoelectron spectroscopy and low-energy electron diffraction
2001
Unraveling the Diffusion of Bulk Ti Interstitials in Rutile TiO2(110) by Monitoring Their Reaction with O Adatoms
2010
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
A theoretical study of adsorbate–adsorbate interactions on Ru(0001)
1998
Local reactivity of supported metal clusters: Pd n on Au(1 1 1)
2004
Reversible Optical Transcription of Supramolecular Chirality into Molecular Chirality
2004 StandoutScienceNobel
Overcoming the Strong Metal−Support Interaction State: CO Oxidation on TiO2(110)-Supported Pt Nanoclusters
2011
Energetically accessible reconstructions along interstitial rows on the rutile (110) surface
2001
Infrared Spectra of Photoinduced Species on Hydroxylated Titania Surfaces
2000
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
2012 StandoutNobel
Bonding topologies in diamondlike amorphous-carbon films
2000
Study of lithium adsorption on the TiO2 surface by electron-stimulated desorption
2000
Insights into Current Limitations of Density Functional Theory
2008 StandoutScience
Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?
2016 Standout
Stress reduction and bond stability during thermal annealing of tetrahedral amorphous carbon
1999
The world of two-dimensional carbides and nitrides (MXenes)
2021 StandoutScience
THE RELATIONSHIP BETWEEN BULK AND SURFACE PROPERTIES OF RUTILE TiO2(110)
2000
Why gold is the noblest of all the metals
1995 StandoutNature
Ab initioformation volume of charged defects
2012
Surface Structures in the SMSI State; Pd on (1 × 2) Reconstructed TiO2(110)
2002
Coadsorption of K and CO on Pd clusters: a density functional study
1994
High-performance transition metal–doped Pt 3 Ni octahedra for oxygen reduction reaction
2015 StandoutScience
Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction
2016 StandoutScience
Band bending at the Si(100)–Si3N4 interface studied by photoreflectance spectroscopy
2005
Desorption and molecular interactions on surfaces: , and
1997
Structure of an ultrathin TiOx film, formed by the strong metal support interaction (SMSI), on Pt nanocrystals on TiO2(110)
2001
Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs
2011
Transport of adsorbates at metal surfaces: from thermal migration to hot precursors
2000
Accurate prediction of defect properties in density functional supercell calculations
2009
Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes
2012
Atomic-Scale Structure and Catalytic Reactivity of the RuO2(110) Surface
2000 StandoutScienceNobel
Hydrogen-related defects in crystalline semiconductors: a theorist's perspective
1995
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
1993 StandoutNobel
Vibrational Spectra and Structure of Kaolinite: A Computer Simulation Study
2000
Structure Determination of an Alkali Metal–CO Coadsorption Phase: Ni(111)-K/
1995 StandoutNobel
Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces
2014 StandoutScience
A surface science perspective on TiO2 photocatalysis
2011 Standout
Reflectance anisotropy spectroscopy of oriented films of semiconducting polymers
2000 StandoutNobel
Bulk-defect dependent adsorption on a metal oxide surface: S/TiO2(110)
2001
The chemistry of methanol on the TiO2(110) surface: the influence of vacancies and coadsorbed species
1999
Pd-Pt Bimetallic Nanodendrites with High Activity for Oxygen Reduction
2009 StandoutScience
The surface science of titanium dioxide
2003 Standout
Mechanistic Studies on Synthetic Fe−S-Based Clusters and Their Relevance to the Action of Nitrogenases
2005 StandoutNobel
Interpretation of Raman spectra of disordered and amorphous carbon
2000 Standout
Variations of the local electronic surface properties ofTiO 2 ( 110 )
2002
Density functional theory calculations of defect energies using supercells
2009
The properties of hydrogen and helium under extreme conditions
2012
Crystallographic study of interaction between adspecies on metal surfaces
1998
Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
2007 Standout
Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
2011 StandoutScience
Density-functional calculations of defect formation energies using supercell methods: Defects in diamond
2005
Contact Resistance for “End-Contacted” Metal−Graphene and Metal−Nanotube Interfaces from Quantum Mechanics
2010
Exact Coulomb cutoff technique for supercell calculations
2006
The AM05 density functional applied to solids
2008
Issues in first-principles calculations for defects in semiconductors and oxides
2009
The role of defects at low concentrations in the NH3/TiO2(110) adsorption system: An Auger–photoelectron coincidence spectroscopy study
2000
Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and theab initiodielectric constant
2006
Nanostructural characterization of amorphous diamondlike carbon films
2000
Growth of Platinum Clusters via Addition of Pt(II) Complexes: A First Principles Investigation
2003
The electronic structure of the benzene molecule
1986 Nature
Investigation of lithium adsorption on the surface of TiO2 by electron-stimulated desorption
2001
Effect of the Environment onα − Al 2 O 3
2000
The Active Site of Methanol Synthesis over Cu/ZnO/Al 2 O 3 Industrial Catalysts
2012 StandoutScience
Works of Peter A. Schultz being referenced
The Electronic Transport Mechanism in Amorphous Tetrahedrally-Coordinated Carbon Films
1997
Theory of Defect Levels and the “Band Gap Problem” in Silicon
2006
Long-range poisoning of D2 dissociative chemisorption on Pt(111) by coadsorbed K
1991
Effects of basis set quality on the prediction of structures, energies, and properties of amorphous tetrahedral carbon
1998
Are thereπbonds in benzene?
1987
Unusual Structural Relaxation for Rare-Earth Impurities in Sapphire:Ab InitioStudy of Lanthanum
1998
Fast through-bond diffusion of nitrogen in silicon
2001
Local electrostatic moments and periodic boundary conditions
1999
Ab initio calculations of Ru, Pd, and Ag cluster structure with 55, 135, and 140 atoms
1997
Efficient hybrid evolutionary optimization of interatomic potential models
2010
Valence-bond theory of off-center impurities in silicon: Substitutional nitrogen
1986
Toward understanding photoemission in K+CO coadsorption systems
1990
K–CO on transition metals: A local ionic interaction
1987
Charged Local Defects in Extended Systems
2000
Oxygen-induced restructuring of the TiO2(110) surface: a comprehensive study
1999
Ab InitioAmmonia and CO Lateral Interactions on Pt(111)
1996
Ab initiostructural predictions for ultrathin aluminum oxide films on metallic substrates
1999
Designing meaningful density functional theory calculations in materials science—a primer
2004
Small rings and amorphous tetrahedral carbon
1999
Simple intrinsic defects in gallium arsenide
2009
Basis-set convergence of highly defected sites in amorphous carbon
1995
Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials
2008
Layer intermixing during metal/metal oxide adsorption: Ti/sapphire(0001)
2002
All-atom ab initio energy minimization of the kaolinite crystal structure
1997
First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices
2006
Nonequivalence of the generalized gradient approximations PBE and PW91
2006
Molecular orientation with visible light: Reflectance-anisotropy spectroscopy of 3-thiophene carboxylate on Cu(110) surfaces
1998
Sapphire (0001) Surface, Clean and withd
1999