Citation Impact
Citing Papers
Laser-driven nonlinear cluster dynamics
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Full configuration interaction perspective on the homogeneous electron gas
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Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal–Organic Framework
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Heterogeneous photocatalyst materials for water splitting
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Competition between heavy fermion and Kondo interaction in isoelectronic A-site-ordered perovskites
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Theory of gold on ceria
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Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
2007
Multiferroic and magnetoelectric materials
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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Mechanism for Orbital Ordering inKCuF 3
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Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
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Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond
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Transition from Orbital Liquid to Jahn-Teller Insulator in Orthorhombic PerovskitesR TiO 3
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High‐Performance LiNi0.5Mn1.5O4 Spinel Controlled by Mn3+ Concentration and Site Disorder
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Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal‐Organic Framework
2013
Quantum Monte Carlo Calculations of Nanostructure Optical Gaps: Application to Silicon Quantum Dots
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Strain-induced metal–insulator phase coexistence in perovskite manganites
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Significant Reduction in NiO Band Gap Upon Formation of LixNi1−xO alloys: Applications To Solar Energy Conversion
2013
Relevance of the Slowly Varying Electron Gas to Atoms, Molecules, and Solids
2006
Bond- versus site-centred ordering and possible ferroelectricity in manganites
2004
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Towards an exact description of electronic wavefunctions in real solids
2012 Nature
Pushing the frontiers of density functionals by solving the fractional electron problem
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Effect of Fock exchange on the electronic structure and magnetic coupling in NiO
2002
First-principles calculations for point defects in solids
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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Electrically tunable band gap in silicene
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Curved Pi-Conjugation, Aromaticity, and the Related Chemistry of Small Fullerenes (<C60) and Single-Walled Carbon Nanotubes
2005
Computer Simulation of Liquids
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Magnetism in FeO at Megabar Pressures from X-Ray Emission Spectroscopy
1999 StandoutNobel
Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory
2002
Intrinsic Hole Migration Rates in TiO2from Density Functional Theory
2008
Raman Spectroscopy of Graphene Edges
2009 StandoutNobel
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
Orbital ordering, Jahn-Teller distortion, and resonant x-ray scattering in KCuF3
2004
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
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Efficient and stable large-area perovskite solar cells with inorganic charge extraction layers
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Copper impurities in bulk ZnO: A hybrid density functional study
2011
Visible Light Sensitive Photocatalyst, Delafossite Structured α-AgGaO2
2006
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
1998 Standout
Challenges for Density Functional Theory
2011 Standout
Particulate Photocatalysts for Light-Driven Water Splitting: Mechanisms, Challenges, and Design Strategies
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Possible polytypism in FeO at high pressures
1998
Strongly Enhanced Photovoltaic Performance and Defect Physics of Air‐Stable Bismuth Oxyiodide (BiOI)
2017 StandoutNobel
Computational Modeling and Simulation of CO2Capture by Aqueous Amines
2017
Density functional theory in surface chemistry and catalysis
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On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
2008
Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane
2017 StandoutNobel
Character of the insulating state in NiO: A mixture of charge-transfer and Mott-Hubbard character
2005
Graphene-Like Two-Dimensional Materials
2013 Standout
Impurity-bound small polarons in ZnO: Hybrid density functional calculations
2009
Sustainable Conversion of Carbon Dioxide: An Integrated Review of Catalysis and Life Cycle Assessment
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Ab initiostudy of lithium intercalation in metal oxides and metal dichalcogenides
1997 Standout
Jahn–Teller distortion in perovskite KCuF3 under high pressure
2011 StandoutNobel
Analyzing the errors of DFT approximations for compressed water systems
2014
Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
2006
Electronic structure of NiO and related 3d-transition-metal compounds
1994
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Electronic Structure of 1 to 2 nm Diameter Silicon Core/Shell Nanocrystals: Surface Chemistry, Optical Spectra, Charge Transfer, and Doping
2003 StandoutNobel
Metal-Free Catalysts for Oxygen Reduction Reaction
2015 Standout
Electronic structure and magnetic properties of graphitic ribbons
2007
Electronic excitations: density-functional versus many-body Green’s-function approaches
2002 Standout
Quantum Monte Carlo simulations of solids
2001 Standout
Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation
1980
Semiconductor-based Photocatalytic Hydrogen Generation
2010 Standout
Quantum Monte Carlo calculations of the surface energy of an electron gas
2007
Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
2004 StandoutNobel
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
2012 StandoutNobel
Complexity in Strongly Correlated Electronic Systems
2005 StandoutScience
Visible light response of AgLi1/3M2/3O2(M = Ti and Sn) synthesized from layered Li2MO3using molten AgNO3
2007
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
2005
Electronic structure and orbital ordering in perovskite-type 3dtransition-metal oxides studied by Hartree-Fock band-structure calculations
1996
Orbital Physics in Transition-Metal Oxides
2000 StandoutScience
Li and Na Diffusion in TiO2 from Quantum Chemical Theory versus Electrochemical Experiment
1997
Alloy Negative Electrodes for Li-Ion Batteries
2014 Standout
On the prediction of band gaps from hybrid functional theory
2001
Electronic Structure and Luminescence of 1.1- and 1.4-nm Silicon Nanocrystals: Oxide Shell versus Hydrogen Passivation
2003 StandoutNobel
Molecular Structure of Metal Halides
2000
Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations
2012 StandoutNobel
Accuracy of quantum Monte Carlo methods for point defects in solids
2010
Fundamentals and Catalytic Applications of CeO2-Based Materials
2016 Standout
Recent Advances in Ultrathin Two-Dimensional Nanomaterials
2017 Standout
Role of defects in ferromagnetism inZn 1 − x Co x O
2006
Research Development on Sodium-Ion Batteries
2014 Standout
Unveiling the Inhomogeneous Nature of Strong Field Ionization in Extended Systems
2022 StandoutNobel
Isomerization of Bicyclo[1.1.0]butane by Means of the Diffusion Quantum Monte Carlo Method
2010
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
2010
Surface states on NiO (100) and the origin of the contrast reversal in atomically resolved scanning tunneling microscope images
1997
Unusual structural evolution in KCuF3
2013 StandoutNobel
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Advanced Nanoarchitectures for Solar Photocatalytic Applications
2011 Standout
Chemistry of Carbon Nanotubes
2006 Standout
Exact Coulomb cutoff technique for supercell calculations
2006
Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures
2007
Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!
2010
Na3MnZr(PO4)3: A High-Voltage Cathode for Sodium Batteries
2018 StandoutNobel
Metal Oxides and Oxysalts as Anode Materials for Li Ion Batteries
2013 Standout
Multivalency Iodine Doped TiO2: Preparation, Characterization, Theoretical Studies, and Visible-Light Photocatalysis
2008
Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design
2016 Standout
Works of M. D. Towler being referenced
Minimum principles and level splitting in quantum Monte Carlo excitation energies: Application to diamond
2000
Inhomogeneous backflow transformations in quantum Monte Carlo calculations
2006
Continuum variational and diffusion quantum Monte Carlo calculations
2009
Oxygen Stripes inL a 0.5 C a 0.5 M n O 3
2003
All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
2005
Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane
2001
Ab initioHartree-Fock calculations of CaO, VO, MnO and NiO
1993
Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations
1996
Coulomb finite-size effects in quasi-two-dimensional systems
2004
Diamond andβ
2004
Quantum Monte Carlo calculations of the dissociation energy of the water dimer
2006
Excitons in small hydrogenated Si clusters
2001
Quantum Monte Carlo calculations for ground and excited states
2001
Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon
1998
THE DIFFUSION QUANTUM MONTE CARLO METHOD: DESIGNING TRIAL WAVE FUNCTIONS FOR NiO
2003
Carbon clusters near the crossover to fullerene stability
2000
Ab initiostudy of MnO and NiO
1994
Cluster and supercell calculations for carbon-doped silicon
1996
Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations
2010
Electronic structure of p-type conducting transparent oxides
2002
Magnetic interactions and the cooperative Jahn-Teller effect inKCuF 3
1995
The quantum Monte Carlo method
2006
Quantum Monte Carlo study of the Ne atom and the Ne+ ion
2006