Standout Papers
Citation Impact
Citing Papers
Perovskite solar cells with atomically coherent interlayers on SnO2 electrodes
2021 StandoutNature
Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond
2008 Standout
Transformation of spin information into large electrical signals using carbon nanotubes
2007 StandoutNatureNobel
Intrinsicn In 2 O 3 SnO 2
2009
First principles study of defect formation in thermoelectric zinc antimonide, β-Zn4Sb3
2015
Experimental Evidence for Quantum Interference and Vibrationally Induced Decoherence in Single-Molecule Junctions
2012 StandoutNobel
FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations
2009
Half-metallic graphene nanoribbons
2006 StandoutNature
[Cd16In64S134]44−: 31‐Å Tetrahedron with a Large Cavity
2003 StandoutNobel
Driving Current through Single Organic Molecules
2002 StandoutNobel
Sulfur(VI) Fluoride Exchange (SuFEx): Another Good Reaction for Click Chemistry
2014 StandoutNobel
Photoconductance and inverse photoconductance in films of functionalized metal nanoparticles
2009 StandoutNatureNobel
Theory of Defect Levels and the “Band Gap Problem” in Silicon
2006
2001 StandoutNobel
Fundamentals of zinc oxide as a semiconductor
2009 Standout
2D materials and van der Waals heterostructures
2016 StandoutScienceNobel
Native point defects in ZnO
2007 Standout
Supercell size scaling of density functional theory formation energies of charged defects
2009
Blue Light Emitting Defective Nanocrystals Composed of Earth‐Abundant Elements
2019 StandoutNobel
Structure of a Thiol Monolayer-Protected Gold Nanoparticle at 1.1 A Resolution
2007 StandoutScienceNobel
First-principles calculations for point defects in solids
2014 Standout
Graphene/MoS2 Hybrid Technology for Large-Scale Two-Dimensional Electronics
2014
On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations
2001
Defect properties andp
2006
Unexpected Roles of Guest Polarizability and Maximum Hardness, and of Host Solvation in Supramolecular Inclusion Complexes: A Dual Theoretical and Experimental Study
1996
Origins of Coexistence of Conductivity and Transparency inSnO 2
2002
Computer Simulation of Liquids
2017 Standout
Critical evaluation of the LDA + U approach for band gap corrections in point defect calculations: The oxygen vacancy in ZnO case study
2010
The microscopic origin of the doping limits in semiconductors and wide-gap materials and recent developments in overcoming these limits: a review
2002
The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water
2003
Polarization rotation mechanism for ultrahigh electromechanical response in single-crystal piezoelectrics
2000 StandoutNature
Self-interaction correction with Wannier functions
2008
Polarization of Water in the First Hydration Shell of K+ and Ca2+ Ions
2008
Substitutional carbon in group-III nitrides:Ab initiodescription of shallow and deep levels
2002
GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)
2013
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
Photoionization spectroscopy of yttrium clusters: Ionization potentials for Yn and YnO (n=2–31)
1995
n-type doping of oxides by hydrogen
2002
The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches
1993
Ultraviolet photoelectron spectra of coinage metal clusters
1992 StandoutNobel
Electrical activity of chalcogen-hydrogen defects in silicon
2003
Photoionization spectra of cesium and cesium oxide clusters
1989
Attosecond physics
2009 StandoutNobel
First-principles studies of the hydrogenation effects in silicene sheets
2012
Popular Electronic Structure Principles in a Dynamical Context
1996
Electrostatic interactions between charged defects in supercells
2010
A computational framework for automation of point defect calculations
2017
First-principles study of CuAlS2 for p-type transparent conductive materials
2010
Maximally localized Wannier functions for simulations with supercells of general symmetry
1999
Electronic and geometric structure in silver clusters
1992
A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion
2009
A Periodic Structure Density Functional Theory Study of Propylene Chemisorption in Acidic Chabazite: Effect of Zeolite Structure Relaxation
2002
2005
A Periodic DFT Study of Isobutene Chemisorption in Proton-Exchanged Zeolites: Dependence of Reactivity on the Zeolite Framework Structure
2003
Conceptual Density Functional Theory
2003 Standout
Strongly Enhanced Photovoltaic Performance and Defect Physics of Air‐Stable Bismuth Oxyiodide (BiOI)
2017 StandoutNobel
Many-body pseudopotential theory of excitons in InP and CdSe quantum dots
1999
First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach
2008
Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off
2016 StandoutNature
Theoretical Metastability of Semiconductor Crystallites in High-Pressure Phases, with Application to β-Tin Structure Silicon
1996 StandoutNobel
Finite-size effects in ionization potentials and electron affinities of metal clusters
1991
Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case
2011
Theory of metallic clusters: Asymptotic size dependence of electronic properties
1991
Understanding TiO2Photocatalysis: Mechanisms and Materials
2014 Standout
Charged Local Defects in Extended Systems
2000
Graphene-Like Two-Dimensional Materials
2013 Standout
Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects
2006
Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction
2004
Electronic states of prototype supertetrahedral framework materials
2002
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide
2006
Fluorine‐Doped Antiperovskite Electrolyte for All‐Solid‐State Lithium‐Ion Batteries
2016 StandoutNobel
The influences of temperature and microstructure on the tensile properties of a CoCrFeMnNi high-entropy alloy
2013 Standout
Population analysis of plane-wave electronic structure calculations of bulk materials
1996
Electronic structure basic theory and practical methods
2004
Electrostatics in periodic boundary conditions and real-space corrections
2008
ELECTRON TRANSMISSION THROUGH MOLECULES AND MOLECULAR INTERFACES
2001
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
2006
Functional theory of extended Coulomb systems
1997
Intrinsicn-type versusp-type doping asymmetry and the defect physics of ZnO
2001 Standout
Hardness Profile: A Critical Study
2001
Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex
2001
Finite-size supercell correction schemes for charged defect calculations
2012
Electron Transport in Molecular Wire Junctions
2003 StandoutScience
First-principles study of native defects in anataseTi O 2
2006
Maximally localized Wannier functions: Theory and applications
2012 Standout
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
1992 Standout
The electronic structure at the atomic scale of ultrathin gate oxides
1999 StandoutNature
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
2005
Semiclassical variational calculation of liquid-drop model coefficients for metal clusters
1991
INCLUSION COMPLEXATION OF CYCLOBIS(PARAQUAT-p-PHENYLENE) AND RELATED CYCLOPHANE DERIVATIVES WITH SUBSTITUTED AROMATICS: COOPERATIVE NON-COVALENT CAVITY AND EXTERNAL INTERACTIONS
1997
Molecular Aspects of Halide Ion Hydration: The Cluster Approach
2003
Comment on ‘‘Photoionization of mass-selectedK n +
1990
Connecting Cluster Anion Properties to Bulk: Ion Solvation Free Energy Trends with Cluster Size and the Surface vs Internal Nature of Iodide in Water Clusters
1997
Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
2004 StandoutNobel
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
2015 StandoutScience
Chemistry and Properties of Nanocrystals of Different Shapes
2005 Standout
Analysis of experiments on ion-induced nucleation and aerosol formation in the presence of UV light and ionizing radiation
2009 StandoutNobel
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
2005
Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon
1998
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
2008
Convergence of density and hybrid functional defect calculations for compound semiconductors
2013
Improving the Carrier Lifetime of Tin Sulfide via Prediction and Mitigation of Harmful Point Defects
2017 StandoutNobel
Three-dimensional orientation measurements of symmetric single chromophores using polarization microscopy
1999 StandoutNatureNobel
Ab initioformation volume of charged defects
2012
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
2016 StandoutNobel
The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set
2005
Phase Stability and Transport Mechanisms in Antiperovskite Li3OCl and Li3OBr Superionic Conductors
2013
Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters
1998
Theory of Li in ZnO: A limitation for Li-basedp
2005
Accurate prediction of defect properties in density functional supercell calculations
2009
Defect physics ofCuGaS 2
2010
Microscopic Origin of the Phenomenological Equilibrium “Doping Limit Rule” inn
2000
Evolutionary method for predicting surface reconstructions with variable stoichiometry
2013
The SIESTA method forab initioorder-Nmaterials simulation
2002 Standout
A chemistry and material perspective on lithium redox flow batteries towards high-density electrical energy storage
2015 StandoutNobel
Ultraviolet photoelectron spectra of mass-selected copper clusters: Evolution of the 3dband
1990 StandoutNobel
Ab initiocalculation of the lattice dynamics and phase diagram of boron nitride
1999
Ultraviolet photoelectron spectra of gallium arsenide clusters
1990 StandoutNobel
Theory of Si 2pcore-level shifts at the Si(001)-SiO 2
1996
Density functional theory calculations of defect energies using supercells
2009
Ab Initio Molecular Dynamics Study of Formate Ion Hydration
2003
A fracture-resistant high-entropy alloy for cryogenic applications
2014 StandoutScience
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
Exact Coulomb cutoff technique for supercell calculations
2006
System-size convergence of point defect properties: The case of the silicon vacancy
2011
The physics of simple metal clusters: experimental aspects and simple models
1993 Standout
Issues in first-principles calculations for defects in semiconductors and oxides
2009
First-principles calculations for defects and impurities: Applications to III-nitrides
2004 Standout
A first principles investigation of water dipole moment in a defective continuous hydrogen bond network
2009
Electronic Structure of Partially Reduced Rutile TiO2(110) Surface: Where Are the Unpaired Electrons Located?
2011
Role of charged defects and impurities in kinetics of hydrogen storage materials: A first-principles study
2007
Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and theab initiodielectric constant
2006
Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling
2005
Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term
2010
Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2
2011
Works of Guy Makov being referenced
On the ionization potential of small metal and dielectric particles
1988 StandoutNobel
Theoretical studies of the spectroscopy of excess electrons in water clusters
1990
Chemical Hardness in Density Functional Theory
1995
Solvation and Ionization near a Dielectric Surface
1994
Periodic boundary conditions inab initiocalculations
1995 Standout
Association of ion pairs in clusters of dielectric solvents
1992
Periodic boundary conditions inab initiocalculations. II. Brillouin-zone sampling for aperiodic systems
1996
Surface and interior anion solvation in water clusters
1995
Microstructure Evolution in Deformed Copper and Nickel
2006
On the nonclassical asymptotic behavior of electronic properties in metal clusters
1991