Dielectric properties and excitons for extended systems from hybrid functionals
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September 2008 |
Quadratic configuration interaction. A general technique for determining electron correlation energies
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November 1987 |
On the hydration and hydrolysis of carbon dioxide
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October 2011 |
Using RIXS to Uncover Elementary Charge and Spin Excitations
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May 2016 |
Projector augmented-wave method
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December 1994 |
as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study
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March 2009 |
Hybrid functionals based on a screened Coulomb potential
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May 2003 |
Chemical bonding on surfaces probed by X-ray emission spectroscopy and density functional theory
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October 2004 |
Metal segregation in hierarchically structured cathode materials for high-energy lithium batteries
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January 2016 |
Solution of an X-ray edge problem: the recoil spectrum of a suddenly perturbed Fermi sea
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March 1980 |
Ultrashort lifetime expansion for indirect resonant inelastic x-ray scattering
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March 2007 |
Visualizing Individual Nitrogen Dopants in Monolayer Graphene
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August 2011 |
X-ray photoelectron studies on some oxides and hydroxides of cobalt, nickel, and copper
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November 1975 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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January 1998 |
Maximally localized generalized Wannier functions for composite energy bands
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November 1997 |
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
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October 1986 |
X-Ray Absorption Spectra of Water from First Principles Calculations
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May 2006 |
Adatoms and Clusters of Transition Metals on Graphene: Electronic and Magnetic Configurations
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March 2013 |
Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from calculations
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October 2016 |
Hierarchically Porous Calcium-containing Manganese Dioxide Nanorod Bundles with Superior Photoelectrochemical Activity
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April 2014 |
Cumulant Green's function calculations of plasmon satellites in bulk sodium: Influence of screening and the crystal environment
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January 2018 |
Particle-hole cumulant approach for inelastic losses in x-ray spectra
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July 2016 |
Unraveling Metal-insulator Transition Mechanism of VO2Triggered by Tungsten Doping
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June 2012 |
Electronic excitations: density-functional versus many-body Green’s-function approaches
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June 2002 |
Detailed Studies of a High-Capacity Electrode Material for Rechargeable Batteries, Li 2 MnO 3 −LiCo 1/3 Ni 1/3 Mn 1/3 O 2
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March 2011 |
Real-time cumulant approach for charge-transfer satellites in x-ray photoemission spectra
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March 2015 |
Bloch-state-based interpolation: An efficient generalization of the Shirley approach to interpolating electronic structure
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December 2009 |
shakeup spectrum of : Global charge-transfer satellites and their relation to the x-ray threshold singularities in macroscopic systems
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November 1993 |
Mapping polaronic states and lithiation gradients in individual V2O5 nanowires
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June 2016 |
Probing Adsorption Interactions in Metal–Organic Frameworks using X-ray Spectroscopy
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November 2013 |
Probing the transition state region in catalytic CO oxidation on Ru
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February 2015 |
Direct Observation of Electrostatically Driven Band Gap Renormalization in a Degenerate Perovskite Transparent Conducting Oxide
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January 2016 |
Transfer of Spectral Weight and Symmetry across the Metal-Insulator Transition in
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September 2006 |
Ferroelectric distortion in thin films on by x-ray absorption fine structure spectroscopy: Experiment and first-principles calculations
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April 2007 |
Ab initio theory and calculations of X-ray spectra
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July 2009 |
Phase Transformation and Lithiation Effect on Electronic Structure of Li x FePO 4 : An In-Depth Study by Soft X-ray and Simulations
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August 2012 |
Coupled-cluster theory in quantum chemistry
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February 2007 |
Oxygen 1 s x-ray-absorption edges of transition-metal oxides
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September 1989 |
Configuration interaction calculations on the nitrogen molecule
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January 1974 |
Soft-x-ray resonant inelastic scattering at the C K edge of diamond
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October 1992 |
K-edge x-ray absorption spectra in transition-metal oxides beyond the single-particle approximation: Shake-up many-body effects
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October 2012 |
Bethe-Salpeter equation calculations of core excitation spectra
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March 2011 |
Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts
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April 2010 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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January 2008 |
Shake-up satellites in X-ray photoelectron spectroscopy
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January 1975 |
Breadth-first heuristic search
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April 2006 |
Quantitative determination of bond order and lattice distortions in nickel oxide heterostructures by resonant x-ray scattering
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April 2016 |
Excitons in Degenerate Semiconductors
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January 1967 |
Infrared Catastrophe in Fermi Gases with Local Scattering Potentials
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June 1967 |
Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen
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March 2016 |
Oxygen vacancy effect on room-temperature ferromagnetism of rutile Co:TiO2 thin films
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January 2009 |
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
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July 2016 |
The electronic structure of liquid water within density-functional theory
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July 2005 |
Bonding and structure of a reconstructed (001) surface of SrTiO3 from TEM
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October 2012 |
The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy
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October 2014 |
Adaptive multiconfigurational wave functions
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March 2014 |
Finding shortest paths on real road networks: the case for A*
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April 2009 |
The Structure of the First Coordination Shell in Liquid Water
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May 2004 |
Exact diagonalization approach to correlated fermions in infinite dimensions: Mott transition and superconductivity
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March 1994 |
Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
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March 2017 |
Enhancing Photocatalytic Activity of LaTiO 2 N by Removal of Surface Reconstruction Layer
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January 2014 |
Highly Sensitive and Selective Uranium Detection in Natural Water Systems Using a Luminescent Mesoporous Metal–Organic Framework Equipped with Abundant Lewis Basic Sites: A Combined Batch, X-ray Absorption Spectroscopy, and First Principles Simulation Investigation
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March 2017 |
Correlated electrons in high-temperature superconductors
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July 1994 |
Optimal basis sets for detailed Brillouin-zone integrations
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December 1996 |
Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations
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April 2017 |
Origin of additional capacities in metal oxide lithium-ion battery electrodes
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November 2013 |
Singularities in the X-Ray Absorption and Emission of Metals. III. One-Body Theory Exact Solution
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February 1969 |
X-ray Absorption Spectra of Dissolved Polysulfides in Lithium–Sulfur Batteries from First-Principles
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April 2014 |
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
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March 2015 |
Core Level Spectroscopy of Solids
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January 2008 |
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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April 1990 |
Surface Engineered Doping of Hematite Nanorod Arrays for Improved Photoelectrochemical Water Splitting
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October 2014 |
X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and -quartz
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November 2002 |
Theory of the soft-x-ray edge problem in simple metals: historical survey and recent developments
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October 1990 |
Towards an exact description of electronic wavefunctions in real solids
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December 2012 |
Oxidation energies of transition metal oxides within the framework
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May 2006 |
Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries
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June 2011 |
Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution
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April 2015 |
Size‐consistent self‐consistent truncated or selected configuration interaction
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July 1993 |
Compensation in Al-Doped ZnO by Al-Related Acceptor Complexes: Synchrotron X-Ray Absorption Spectroscopy and Theory
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January 2013 |
Real-time observation of collective excitations in photoemission
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June 2015 |
Orbital character of unoccupied states near the Fermi level in
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April 2000 |
Many-body aspects of the near-edge structure in x-ray absorption
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March 1983 |
Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra
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February 2010 |
Electron-hole excitations and optical spectra from first principles
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August 2000 |
Nonperturbative Series Expansion of Green’s Functions: The Anatomy of Resonant Inelastic X-Ray Scattering in the Doped Hubbard Model
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December 2017 |
Experimental and theoretical investigation of the electronic structure of Cu 2 O and CuO thin films on Cu(110) using x-ray photoelectron and absorption spectroscopy
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January 2013 |
Importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of -MnO from DFT+
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November 2012 |