Advanced search

Authors whose works are in public domain in at least one jurisdiction

List of works by Georg Kresse

(2 × 1) reconstruction and hydrogen-induced de-reconstruction of the diamond (100) and (111) surfaces

A first-principles study of bulk oxide formation on Pd(100)

scientific article published on 01 August 2009

A photoelectron diffraction study of the surface-V2O3 (2×2) layer on Pd(111)

A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations

article by S.P. Bates et al published August 1997 in Surface Science

A theoretical study of the H-induced reconstructions of the Pd(110) surface

Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites

Ab Initiothermodynamic and elastic properties of alkaline-earth metals and their hydrides

scholarly article in Physical Review B, vol. 76 no. 1, July 2007

Ab initio Hellmann-Feynman molecular dynamics for liquid metals

Ab initio calculation of the lattice dynamics and phase diagram of boron nitride

scholarly article in Physical Review B, vol. 59 no. 13, April 1999

Ab initio calculation of the origin of the distortion of α-PbO

scholarly article in Physical Review B, vol. 59 no. 13, April 1999

Ab initio calculations of the interaction between native point defects in silicon

Ab initio calculations of the structural properties of the YSi₂ (0001) surface

scholarly article in Physical Review B, vol. 58 no. 16, October 1998

Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface

scientific article published in November 2005

Ab initio molecular dynamics for liquid metals

article

Ab initio molecular dynamics: recent progresses and limitations

article

Ab initio phase diagram of PbSe crystals calculated with the random phase approximation

scholarly article in Physical Review B, vol. 98 no. 14, October 2018

Ab initio simulation of the metal/nonmetal transition in expanded fluid mercury

scholarly article in Physical Review B, vol. 55 no. 12, March 1997

Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations

scholarly article in Physical Review B, vol. 70 no. 12, September 2004

Ab initioForce Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

Ab initiocalculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials

scientific article published on 01 December 1994

Ab initiocalculations of the cohesive, elastic, and dynamical properties ofCoSi2by pseudopotential and all-electron techniques

scientific article published on 01 July 1996

Ab initiodensity functional studies of transition-metal sulphides: I. Crystal structure and cohesive properties

Ab initiodensity functional studies of transition-metal sulphides: II. Electronic structure

Ab initiomolecular dynamics for liquid metals

article

Ab initiomolecular dynamics for open-shell transition metals

article

Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

scientific article published on 01 May 1994

Ab initioreflectance difference spectra of the bare and adsorbate covered Cu(110) surfaces

scholarly article in Physical Review B, vol. 76 no. 3, July 2007

Ab initiostudies of the (100), (110), and (111) surfaces ofCoSi2

scholarly article in Physical Review B, vol. 57 no. 7, February 1998

Ab-InitioMD Studies of the Structure of C(111): nH Surfaces

Ab-initio calculations of the 6D potential energy surfaces for the dissociative adsorption of H2 on the (100) surfaces of Rh, Pd and Ag

Ab-initiotheory of semiconductor band structures: New developments and progress

Accurate Bulk Properties from Approximate Many-Body Techniques

scientific article published in Physical Review Letters

Accurate Quasiparticle Spectra from Self-ConsistentGWCalculations with Vertex Corrections

scientific article published in Physical Review Letters

Accurate band gaps and dielectric properties from one-electron theories (abstract only).

scientific article published on 24 January 2008

Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals

scholarly article in Physical Review B, vol. 80 no. 3, July 2009

Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes

scholarly article in Physical Review B, vol. 67 no. 3, January 2003

Accurate surface and adsorption energies from many-body perturbation theory.

scientific article published on 25 July 2010

Adsorption Sites and Ligand Effect for CO on an Alloy Surface: A Direct View

scientific article published in Physical Review Letters

Adsorption and diffusion of water on graphene from first principles

article by Jie Ma et al published 1 July 2011 in Physical Review B

Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation

Adsorption of Methanol on TiO2(110): A First-Principles Investigation

Adsorption of Thiophene on the Catalytically Active Surface of MoS2: An Ab Initio Local-Density-Functional Study

scientific article published in Physical Review Letters

Adsorption of thiophene on RuS2: An ab initio density-functional study

scholarly article in Physical Review B, vol. 58 no. 4, July 1998

An ab initio based structure model of i(Al–Pd–Mn)

Analytic Interatomic Forces in the Random Phase Approximation ⬇️

scientific article published on 7 March 2017

Anionic chemistry of noble gases: formation of Mg-NG (NG = Xe, Kr, Ar) compounds under pressure

scientific article published on 21 October 2015

Anisotropic magnetic couplings and structure-driven canted to collinear transitions inSr2IrO4by magnetically constrained noncollinear DFT ⬇️

article by Peitao Liu et al published 19 August 2015 in Physical Review B

Anomalous behavior of the semiconducting gap inWO3from first-principles calculations

scholarly article in Physical Review B, vol. 59 no. 4, January 1999

Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu−SAPO-34 and Co−SAPO-34: A Periodic DFT Study

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites

scientific article published on 6 October 2017

Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

scientific article published on 04 September 2019

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

scholarly article in Physical Review B, vol. 81 no. 11, March 2010

Assessment of correlation energies based on the random-phase approximation

Atomic and electronic structure of diamond (111) surfaces I. Reconstruction and hydrogen-induced de-reconstruction of the one dangling-bond surface

Atomic and electronic structure of diamond (111) surfaces II. (2 × 1) and (√3 × √3) reconstructions of the clean and hydrogen-covered three dangling-bond surfaces

Atomic and electronic structure of diamond (111) surfaces: III. Electronic structure of the clean and hydrogen-covered three-dangling-bond surfaces

Atomic and electronic structure of icosahedral Al-Pd-Mn alloys and approximant phases

scientific article published on 01 June 1995

Atomic networks and clustering in liquid Te and K–Te alloys

article published in 2001

Atomic-level growth study of vanadium oxide nanostructures on Rh(111)

scholarly article in Physical Review B, vol. 69 no. 15, April 2004

Band alignment of semiconductors from density-functional theory and many-body perturbation theory

scholarly article in Physical Review B, vol. 90 no. 15, October 2014

Behavior of Methylammonium Dipoles in MAPbX3 (X = Br and I)

scientific article published on 16 August 2017

Bethe-Salpeter correlation energies of atoms and molecules

Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization

scholarly article in Physical Review B, vol. 92 no. 4, July 2015

Beyond the quasiparticle approximation: Fully self-consistent GW calculations

scholarly article in Physical Review B, vol. 98 no. 15, October 2018

Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study

CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set

scholarly article in Physical Review B, vol. 76 no. 19, November 2007

Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disorderedFe1−xCoxalloys

scholarly article in Physical Review B, vol. 93 no. 22, June 2016

Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

scholarly article in Physical Review B, vol. 80 no. 15, October 2009

Carbon in palladium catalysts: A metastable carbide

scientific article published on 01 January 2010

Characterization of carbon-carbon bonds on the SiC(001)c(2×2) surface

scientific article published on 01 October 1996

Charge self-consistent many-body corrections using optimized projected localized orbitals

Charge trapping at the step edges of TiO(2) anatase (101).

scientific article

Chemisorption of H on Pd(111): Anabinitioapproach with ultrasoft pseudopotentials

scientific article published on 01 July 1996

Coexistence of Atomic and Molecular Chemisorption States:H2/Pd(210)

scientific article published in Physical Review Letters

Coherent epitaxy and magnetism of face-centred-cubic Fe films on Cu(100)

article published in 1999

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

scholarly article in Physical Review B, vol. 77 no. 4, January 2008

Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation.

scientific article published in November 2010

Comment on “Huge Excitonic Effects in Layered Hexagonal Boron Nitride”

scientific article published in Physical Review Letters

Comment on “Magnetism of the V(001) surface: Contradictory results from pseudopotential and linearized augmented plane-wave calculations”

scholarly article in Physical Review B, vol. 66 no. 14, October 2002

Comment on “Taming multiple valency with density functionals: A case study of defective ceria”

scholarly article in Physical Review B, vol. 72 no. 23, December 2005

Comparing quasiparticleGW+DMFT and LDA+DMFT for the test bed material SrVO3

scholarly article in Physical Review B, vol. 88 no. 16, October 2013

Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

scholarly article in Physical Review B, vol. 73 no. 3, January 2006

Competing stabilization mechanism for the polar ZnO(0001)-Zn surface

scholarly article in Physical Review B, vol. 68 no. 24, December 2003

Complex surface reconstructions solved by ab initio molecular dynamics

Computational materials science

scholarly article by Gerhard Kahl & Georg Kresse published 19 September 2011 in Journal of Physics: Condensed Matter

Computing Gibbs free energy differences by interface pinning

scholarly article in Physical Review B, vol. 88 no. 9, September 2013

Converged GW quasiparticle energies for transition metal oxide perovskites

Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

scholarly article in Physical Review B, vol. 86 no. 3, July 2012

Copernicium: A Relativistic Noble Liquid

scientific article published on 25 October 2019

Correction to GW Vertex Corrected Calculations for Molecular Systems

scientific article published on 26 February 2018

Correlated excited states in the narrow band gap semiconductor FeSi and antiferromagnetic screening of local spin moments

scholarly article in Physical Review B, vol. 98 no. 12, September 2018

Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation ⬇️

scholarly article in Physical Review B, vol. 93 no. 23, June 2016

Cu2ZnSnS4as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

scholarly article in Physical Review B, vol. 79 no. 11, March 2009

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

scholarly article in Physical Review B, vol. 90 no. 5, August 2014

Cubic scalingGW: Towards fast quasiparticle calculations ⬇️

scholarly article in Physical Review B, vol. 94 no. 16, October 2016

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

scholarly article in Physical Review B, vol. 77 no. 24, June 2008

Defect formation and phase stability ofCu2ZnSnS4photovoltaic material

scholarly article in Physical Review B, vol. 81 no. 11, March 2010

Defects and defect healing in amorphous Si3N4−xHy: Anab initiodensity functional theory study

scholarly article in Physical Review B, vol. 88 no. 15, October 2013

Defects in liquid selenium

scholarly article in Physical Review B, vol. 59 no. 5, February 1999

Density functional calculations forC60peapods

scholarly article in Physical Review B, vol. 70 no. 16, October 2004

Density functional study of CO on Rh(111)

scholarly article in Physical Review B, vol. 70 no. 16, October 2004

Density functional study of the adsorption of CO on Fe()

Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces

Density functional theory studies on stress stabilization of the Cu(110) striped phase

Density functional theory study of MnO by a hybrid functional approach

scholarly article in Physical Review B, vol. 72 no. 4, July 2005

Density functional theory study of the structural and electronic properties of amorphous silicon nitrides: Si3N4−x:H

scholarly article in Physical Review B, vol. 86 no. 23, December 2012

Density of constitutional and thermal point defects inL12Al3Sc

scholarly article in Physical Review B, vol. 63 no. 9, January 2001

Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials

scientific article published on 01 June 2020

Dielectric properties and excitons for extended systems from hybrid functionals

scholarly article in Physical Review B, vol. 78 no. 12, September 2008

Dimer reconstruction and electronic surface states on clean and hydrogenated diamond (100) surfaces

scientific article published on 01 March 1996

Direct View at Excess Electrons inTiO2Rutile and Anatase ⬇️

scientific article published in Physical Review Letters

Dissociation and sticking ofH2on the Ni(111), (100), and (110) substrate

scholarly article in Physical Review B, vol. 62 no. 12, September 2000

Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models

Dissociation pathways of oxygen on copper (110) surface: a first principles study

Dissociative adsorption of H2 on the Pd(111) surface

Donor defects and small polarons on the TiO2(110) surface

Dual behavior of excess electrons in rutile TiO2

Dynamic structure factor of liquid and amorphous Ge from ab initio simulations

scholarly article in Physical Review B, vol. 67 no. 10, March 2003

Effective on-site interaction for dynamical mean-field theory

scholarly article in Physical Review B, vol. 86 no. 8, August 2012

Effects of Lattice Expansion on the Reactivity of a One-Dimensional Oxide

scientific article published on 01 March 2009

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

scientific article

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

scientific article

Electron and hole doping in the relativistic Mott insulator Sr2IrO4 : A first-principles study using band unfolding technique ⬇️

scholarly article in Physical Review B, vol. 94 no. 19, November 2016

Electronic correlation effects in transition-metal sulfides

Embedding for bulk systems using localized atomic orbitals.

scientific article published in July 2017

Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study

Erratum to “Atomic and electronic structure of diamond (111) surfaces. I. Reconstruction and hydrogen-induced deconstruction of the one dangling-bond surface” [Surf. Sci. 366 (1996) 445]

scholarly article published in Surface Science

Erratum: Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes [Phys. Rev. B67, 035401 (2003)]

scholarly article published in Physical Review B

Erratum: “Hybrid functionals including random phase approximation correlation and second-order screened exchange” [J. Chem. Phys. 132, 094103 (2010)]

correction of a scholarly article

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]

scholarly article published in Journal of Chemical Physics

Estimating soft-mode frequencies of surface overlayers by means of photoelectron diffraction: The(2×2)surface-V2O3/Pd(111)

article

Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row andd-electron elements

scholarly article in Physical Review B, vol. 61 no. 7, February 2000

Fast iterative interior eigensolver for millions of atoms

Finite-field implementation of NMR chemical shieldings for molecules: direct and converse gauge-including projector-augmented-wave methods.

scientific article

Finite-temperature structure of the MAPbI3 perovskite: Comparing density functional approximations and force fields to experiment

First principles calculation of oxygen adsorption and reconstruction of Cu(110) surface

First principles calculations on crystalline and liquid iron at Earth's core conditions

article published in 1997

First-order phase transitions by first-principles free-energy calculations: The melting of Al

article by Gilles A. de Wijs et al published 1 April 1998 in Physical Review B

First-principles calculation of the phonon spectrum ofMgAl2O4spinel

scholarly article in Physical Review B, vol. 65 no. 9, February 2002

First-principles calculations for VxOy grown on Pd(111)

article by Georg Kresse et al published October 2001 in Surface Science

First-principles calculations for point defects in solids

article by Christoph Freysoldt et al published 28 March 2014 in Reviews of Modern Physics

First-principles calculations for the surface termination of pure and yttria-doped zirconia surfaces

scholarly article in Physical Review B, vol. 69 no. 4, January 2004

First-principles calculations of the radial breathing mode of single-wall carbon nanotubes

article by J. Kürti et al published 1 October 1998 in Physical Review B

First-principles calculations to describe zirconia pseudopolymorphs

article by G. Jomard et al published 1 February 1999 in Physical Review B

First-principles investigation of phase stability inLixCoO2

scholarly article in Physical Review B, vol. 58 no. 6, August 1998

First-principles molecular dynamics studies of liquid selenium close to the critical point

First-principles study of Cu2ZnSnS4and the related band offsets for photovoltaic applications

scientific article published on 19 September 2011

First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)

Formation of a Positive Fixed Charge atc−Si(111)/a−Si3N3.5:HInterfaces ⬇️

From ultrasoft pseudopotentials to the projector augmented-wave method

scientific article

Fully unconstrained noncollinear magnetism within the projector augmented-wave method

scholarly article in Physical Review B, vol. 62 no. 17, November 2000

GW Vertex Corrected Calculations for Molecular Systems.

scientific article published on 5 September 2017

GW100: A Plane Wave Perspective for Small Molecules

scientific article published on 31 January 2017

Gaussian charge-transfer charge distributions for non-self-consistent electronic structure calculations

scholarly article in Physical Review B, vol. 85 no. 11, March 2012

Graphene on Ni(111): Strong interaction and weak adsorption

scholarly article in Physical Review B, vol. 84 no. 20, November 2011

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations

scholarly article in Physical Review B, vol. 75 no. 19, May 2007

Growth and decay of the Pd(111)–Pd5O4 surface oxide: Pressure-dependent kinetics and structural aspects

Growth and structure of ultrathin vanadium oxide layers on Pd(111)

scholarly article by S. Surnev et al published 15 May 2000 in Physical Review B

H-induced reconstructions on Pd(110)

scholarly article in Physical Review B, vol. 57 no. 19, May 1998

Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors

scholarly article in Physical Review B, vol. 80 no. 11, September 2009

Hidden scale invariance of metals ⬇️

scholarly article in Physical Review B, vol. 92 no. 17, November 2015

High Pressure Polymorphism in Silica

scientific article published in Physical Review Letters

High-Coverage Oxygen Structures on Rh(111): Adsorbate Repulsion and Site Preference Is Not Enough

scientific article published in Physical Review Letters

High-resolution core-level spectroscopy study of the ultrathin aluminum oxide film on NiAl(110)

scholarly article by Natalia M. Martin et al published 22 March 2011 in Physical Review B

Hybrid functional studies of the oxygen vacancy inTiO2

scholarly article in Physical Review B, vol. 81 no. 8, February 2010

Hybrid functionals applied to extended systems

scientific article published on 24 January 2008

Hybrid functionals applied to rare-earth oxides: The example of ceria

scholarly article in Physical Review B, vol. 75 no. 4, January 2007

Hybrid functionals including random phase approximation correlation and second-order screened exchange

scientific article

Hydrogen Adsorption in Potassium-Intercalated Graphite of Second Stage: An ab Initio Molecular Dynamics Study

Hydrogen adsorption on the (100) surfaces of rhodium and palladium: the influence of non-local exchange - correlation interactions

Implementation and performance of the frequency-dependentGWmethod within the PAW framework

scholarly article in Physical Review B, vol. 74 no. 3, July 2006

Improved hybrid functional for solids: The HSEsol functional

scientific article published on 01 January 2011

Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional

scholarly article in Physical Review B, vol. 83 no. 12, March 2011

Indirect-to-direct gap transition in strained and unstrainedSnxGe1−xalloys

scholarly article in Physical Review B, vol. 89 no. 16, April 2014

Influence of magnetic interaction on lattice dynamics of FeBO3

article

Initial oxidation of the Rh(110) surface: Ordered adsorption and surface oxide structures

scientific article published on 01 September 2006

Ionization potentials of solids: the importance of vertex corrections

scientific article published on 7 March 2014

Iron as a source of efficient Shockley-Read-Hall recombination in GaN

Irradiation and interface induced formation of a nonequilibrium Ag3Co phase predicted by ab initio calculation

scholarly article in Physical Review B, vol. 64 no. 5, June 2001

Isotope velocity differentiation in thin carbon nanotubes through quantum diffusion

Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation. ⬇️

scientific article

Lack of surface oxide layers and facile bulk oxide formation on Pd(110)

scholarly article in Physical Review B, vol. 80 no. 12, September 2009

Laplace transformed MP2 for three dimensional periodic materials using stochastic orbitals in the plane wave basis and correlated sampling

scientific article published in February 2018

Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

scholarly article in Physical Review B, vol. 87 no. 21, June 2013

Linear optical properties in the projector-augmented wave methodology

scholarly article in Physical Review B, vol. 73 no. 4, January 2006

Local embedding of coupled cluster theory into the random phase approximation using plane waves

scientific article published on 01 January 2021

Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations

scientific article published on 13 May 2014

Macroscopic dielectric function within time-dependent density functional theory-Real time evolution versus the Casida approach

scientific article published in February 2017

Making the random phase approximation to electronic correlation accurate

scientific article published on 01 October 2009

Maximally localized Wannier functions in LaMnO3within PBE +U, hybrid functionals and partially self-consistent GW: an efficient route to constructab initiotight-binding parameters for egperovskites

scientific article published on 11 May 2012

Melting Si: Beyond Density Functional Theory

scientific article published in Physical Review Letters

Merging GW with DMFT and non-local correlations beyond

Metal supported oxide nanostructures: model systems for advanced catalysis

Metastable surface oxide on CoGa(100): Structure and stability

scholarly article in Physical Review B, vol. 81 no. 11, March 2010

Migration of O vacancies in α-quartz: The effect of excitons and electron holes

scholarly article in Physical Review B, vol. 64 no. 13, September 2001

Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100)

scholarly article in Physical Review B, vol. 69 no. 7, February 2004

Morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions

scholarly article in Physical Review B, vol. 76 no. 23, December 2007

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. ⬇️

scientific article published in February 2017

Nanotemplate with Holes: Ultrathin Alumina onNi3Al(111)

scientific article published in Physical Review Letters

Nanotubes in channels

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set

scientific article published on 09 August 2011

Nonlinear behavior of the band gap ofPb1−xEuxSe(0≤x≤1)from first principles

scholarly article in Physical Review B, vol. 78 no. 16, October 2008

Nonlocal first-principles calculations in Cu-Au and other intermetallic alloys

scientific article

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

article by Georg Kresse & Jürgen Hafner published 3 October 1994 in Journal of Physics: Condensed Matter

Novel Interface-Mediated Metastable Oxide Phases: Vanadium Oxides on Pd(111)

scientific article published in Physical Review Letters

Novel Stabilization Mechanism on Polar Surfaces: ZnO(0001)-Zn

scientific article published in Physical Review Letters

On the Nature of Water Interacting with Brønsted Acidic Sites. Ab Initio Molecular Dynamics Study of Hydrated HSAPO-34

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations

scientific article published on 12 August 2020

Optical and electronic properties of Si3N4andα-SiO2

scholarly article in Physical Review B, vol. 85 no. 4, January 2012

Optical response of the sodium alanate system:GW0-BSE calculations and thin film measurements

scholarly article in Physical Review B, vol. 83 no. 3, January 2011

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

scholarly article in Physical Review B, vol. 78 no. 19, November 2008

Optimized norm-conserving pseudopotentials

Oxygen Adsorption on Zr(0001): Anab InitioStudy

Oxygen-Deficient Line Defects in an Ultrathin Aluminum Oxide Film

scientific article published in Physical Review Letters

Oxygen-induced step bunching and faceting of Rh(553): Experiment andab initiocalculations

article by J. Gustafson et al published 5 July 2006 in Physical Review B

Pathways to dissociation of O2 on Cu (110) surface: first principles simulations

Performance of the Vienna ab initio simulation package (VASP) in chemical applications

Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference

scientific article published on 01 June 2019

Phonon softening in metallic nanotubes by a Peierls-like mechanism.

scientific article published on 28 May 2002

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

scientific article published on 10 January 2019

Planar vanadium oxide clusters: two-dimensional evaporation and diffusion on Rh(111).

scientific article published on 21 May 2004

Plane wave basis set correction methods for RPA correlation energies

scientific article published on 01 April 2020

Polaron-Driven Surface Reconstructions

Polaronic Hole Trapping in DopedBaBiO3

scientific article published in Physical Review Letters

Possible metastable states in the Ni-W system predicted by ab initio calculations

scholarly article in Physical Review B, vol. 62 no. 17, November 2000

Prediction of new thermodynamically stable aluminum oxides

scientific article

PredictiveGWcalculations using plane waves and pseudopotentials ⬇️

scholarly article in Physical Review B, vol. 90 no. 7, August 2014

Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces

scientific article

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy

scientific article published in July 2017

Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations

scientific article

Publisher's Note: Hybrid functionals applied to rare-earth oxides: The example of ceria [Phys. Rev. B75, 045121 (2007)]

scholarly article in Physical Review B, vol. 75 no. 8, February 2007

Quantum Steering Effects in the Dissociative Adsorption ofH2onRh(100)

scientific article published in Physical Review Letters

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis. ⬇️

scientific article published in March 2017

Quasiparticle band structure based on a generalized Kohn-Sham scheme

scholarly article in Physical Review B, vol. 76 no. 11, September 2007

RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods

scientific article published on 01 December 2019

Raman spectroscopy of single wall carbon nanotubes grown in zeolite crystals

Raman spectroscopy of template grown single wall carbon nanotubes in zeolite crystals

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids

scientific article published on 01 August 2007

Real time observation of ultrathin epitaxial oxide growth during alloy oxidation

Reduction of vanadium-oxide monolayer structures

scholarly article in Physical Review B, vol. 71 no. 16, April 2005

Relativistic GW +BSE study of the optical properties of Ruddlesden-Popper iridates

Relaxation and electronic surface states of rhodium surfaces

Relaxed core projector-augmented-wave method

scientific article published on 01 September 2006

Reproducibility in density functional theory calculations of solids

scientific article

Resonance raman investigation of single wall carbon nanotubes

article

Reversible Dynamic Behavior in Catalyst Systems: Oscillations of Structure and Morphology

scientific article published in Physical Review Letters

Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional

scholarly article in Physical Review B, vol. 83 no. 8, February 2011

Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites ⬇️

scientific article published on 28 June 2016

Role of silicon vacancies in yttrium-disilicide compounds from ab initio calculations

scholarly article by L. Magaud et al published 15 May 1997 in Physical Review B

Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab initio molecular dynamics perspective ⬇️

scholarly article in Physical Review B, vol. 94 no. 21, December 2016

Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory

scientific article published on 11 April 2019

Screened hybrid density functionals applied to solids.

scientific article

Screened moments and absence of ferromagnetism in FeAl ⬇️

scholarly article in Physical Review B, vol. 92 no. 20, November 2015

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

scientific article published on 01 May 2009

Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties

scientific article published on 01 August 2010

Self-Limited Growth of a Thin Oxide Layer on Rh(111)

scientific article published in Physical Review Letters

Self-consistent Green function equations and the hierarchy of approximations for the four-point propagator

scholarly article in Physical Review B, vol. 85 no. 7, February 2012

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

scientific article

Self-consistentGWcalculations for semiconductors and insulators

scholarly article in Physical Review B, vol. 75 no. 23, June 2007

Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study

Significance of single-electron energies for the description of CO on Pt(111)

scholarly article in Physical Review B, vol. 68 no. 7, August 2003

Singles correlation energy contributions in solids. ⬇️

scientific article published in September 2015

Site-Selective Adsorption of C Atoms on Al(111) Surfaces

scientific article published in Physical Review Letters

Spin polarization tuning in Mn5−xFexGe3

SrTiO3/MgO(001)andMgO/SrTiO3(001)systems: Energetics and stresses

scholarly article in Physical Review B, vol. 66 no. 8, August 2002

SrTiO3andBaTiO3revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals

scholarly article in Physical Review B, vol. 78 no. 10, September 2008

Stability of a nonequilibrium phase in an immiscible Ag-Ni system studied by ab initio calculations and ion-beam-mixing experiment

scholarly article in Physical Review B, vol. 63 no. 13, March 2001

Stability, electronic properties and chemical reactivity of palladium–vanadium(111) surface alloys

Stabilization Principles for Polar Surfaces of ZnO

scientific article published on 20 June 2011

Stabilization mechanism for the polar ZnO(0001¯)-O surface

scholarly article in Physical Review B, vol. 87 no. 8, February 2013

Step-Orientation-Dependent Oxidation: From 1D to 2D Oxides

scientific article published in Physical Review Letters

Stressing Pd atoms: Initial oxidation of the Pd(110) surface

Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces

Structural and electronic properties of lead chalcogenides from first principles

article by Kerstin Hummer et al published 21 May 2007 in Physical Review B

Structural and electronic properties of liquid K–Te alloys

Structural and electronic properties of rhodium surfaces: an ab initio approach

scholarly article by A Eichler et al published February 1996 in Surface Science

Structural and electronic properties of the MoS2(101̄0) edge-surface

Structural characterization of the hydrogen-covered C(100) surface by density functional theory calculations

scholarly article in Physical Review B, vol. 66 no. 15, October 2002

Structural stability of LaCu2 and YCu2 studied by high-pressure x-ray diffraction and ab initio total energy calculations

Structural, vibrational, and quasiparticle properties of the Peierls semiconductorBaBiO3: A hybrid functional and self-consistentGW+vertex-correctionsstudy

article

Structure and bonding of liquid Se

Structure and catalytic reactivity of Rh oxides

Structure and dynamics of liquid iron under Earth’s core conditions

scholarly article in Physical Review B, vol. 61 no. 1, January 2000

Structure and dynamics of liquid selenium

article

Structure and magnetism of FCC-Fe films on Cu(100)

Structure of a thin oxide film on Rh(100)

scholarly article in Physical Review B, vol. 71 no. 11, March 2005

Structure of the Ultrathin Aluminum Oxide Film on NiAl(110)

scientific article

Structure ofAg(111)−p(4×4)−O: No Silver Oxide

scientific article published in Physical Review Letters

Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study

Superstructures of carbon on V()

Surface and subsurface alloy formation of vanadium on Pd(111)

Surface core level shift observed on NiAl(1 1 0)

Surface oxides on Pd(111): STM and density functional calculations

scholarly article in Physical Review B, vol. 76 no. 4, July 2007

Surface oxides on close-packed surfaces of late transition metals

Surface reconstruction and electronic properties of clean and hydrogenated diamond (111) surfaces

Surface structures of ultrathin vanadium oxide films on Pd()

The AM05 density functional applied to solids

scientific article published on 01 February 2008

The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set

scientific article published on 01 June 2005

The adsorption and dissociation of ROH molecules on TiO2(110)

The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory

scientific article published on 4 December 2017

The influence of generalized gradient corrections to the LDA on predictions of structural phase stability: the Peierls distortion in As and Sb

The interface of a-SiNx:H and Si: Linking the nano-scale structure to passivation quality

The multiferroic phase of DyFeO3: an ab initio study

The random phase approximation applied to ice. ⬇️

scientific article

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

article published in 2008

The structure of the oxygen induced (1×5) reconstruction of V(100)

article published in 2001

The structure of the oxygen-induced c(6×2) reconstruction of V(110)

The surface oxide as a source of oxygen on Rh(1 1 1)

The surface oxide: A LEED, DFT and STM study

The viscosity of liquid iron at the physical conditions of the Earth's core

scientific article published in Nature

Theory of Spin-Conserving Excitation of theN−V−Center in Diamond

scientific article published in Physical Review Letters

Theory of polaron bandwidth narrowing in organic molecular crystals

scholarly article in Physical Review B, vol. 69 no. 7, February 2004

Theory of the crystal structures of selenium and tellurium: The effect of generalized-gradient corrections to the local-density approximation

scientific article published on 01 November 1994

There is a true precursor for hydrogen adsorption after all: the system H 2 /Pd(1 1 1) + subsurface V

article by M. Beutl et al published July 2001 in Chemical Physics Letters

Thermal expansion coefficient of WRe alloys from first principles

scholarly article in Physical Review B, vol. 96 no. 3, July 2017

Thermodynamic modelling of the partially ordered solid solution Hf5−xNbxGe4 supported by ab initio calculations

Thermodynamically Controlled Self-Assembly of Two-Dimensional Oxide Nanostructures

scientific article published on 01 October 2004

Towards an exact description of electronic wavefunctions in real solids

scientific article

Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors

scholarly article in Physical Review B, vol. 82 no. 20, November 2010

Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations1This work has been undertaken within the “GdR Dynamique Moléculaire Quantique Appliquée à la Catalyse”

Transport coefficients of liquids from first principles

Tunable ferroelectric polarization and its interplay with spin-orbit coupling in tin iodide perovskites

scientific article published on 23 December 2014

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

scientific article published in Nature Communications

Two-Dimensional Oxide on Pd(111)

scientific article published in Physical Review Letters

Ultrasoft pseudopotentials applied to magnetic Fe, Co, and Ni: From atoms to solids

scholarly article in Physical Review B, vol. 56 no. 24, December 1997

Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional

scholarly article in Physical Review B, vol. 79 no. 20, May 2009

Unusual CO Adsorption Sites on Vanadium Oxide−Pd(111) “Inverse Model Catalyst” Surfaces

V2O3(0001) surface terminations: a density functional study

V2O3(0001) surface terminations: from oxygen- to vanadium-rich

Vanadium oxide nanostructures: from zero- to three-dimensional

Vanadium surface oxides on Pd(111):  A structural analysis

scholarly article in Physical Review B, vol. 68 no. 23, December 2003

Vibrations of O on stepped Pt(111)

article

Why clathrates are good thermoelectrics: A theoretical study of Sr8Ga16Ge30

Why does the B3LYP hybrid functional fail for metals?

scientific article published on 01 July 2007

β-Si3N4(0001)/Si(111) interface: Phosphorus defects, valence band offsets, and their role of passivating the interface states

scholarly article in Physical Review B, vol. 88 no. 16, October 2013

Paulina is supported by:

About Paulina

Help