List of works by Matthias Scheffler

A scanning tunneling microscopy study of the GaAs(112) surfaces

Ab initio molecular simulations with numeric atom-centered orbitals

Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

scientific article published on 28 April 2017

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

scientific article (publication date: 20 February 2009)

Accurate and efficient method for many-body van der Waals interactions

scientific article published on 7 June 2012

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

Adatom kinetics on and below the surface: the existence of a new diffusion channel.

scientific article published on 6 February 2003

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

scientific article published on 30 July 2013

Assessment of correlation energies based on the random-phase approximation

Atomic Structure of theGaAs(001)−(2×4)Surface Resolved Using Scanning Tunneling Microscopy and First-Principles Theory

scientific article published in Physical Review Letters

Atomic structure of the GaAs(001)-c(4x4) surface: first-principles evidence for diversity of heterodimer motifs.

scientific article published on 27 September 2004

Band parameters and strain effects in ZnO and group-III nitrides

Benchmark ofGWmethods for azabenzenes

scholarly article in Physical Review B, vol. 86 no. 24, December 2012

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

scholarly article in Physical Review B, vol. 86 no. 24, December 2012

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

scientific article published on 12 April 2011

Big data of materials science: critical role of the descriptor ⬇️

scientific article

Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory

scientific article published on 3 April 2013

CO oxidation as a prototypical reaction for heterogeneous processes

scientific article published on 29 September 2011

Chapter 13 Density-functional theory of epitaxial growth of metals

Clean and As-Covered Zinc-Blende GaN (001) Surfaces: Novel Surface Structures and Surfactant Behavior

scientific article published in Physical Review Letters

CombiningGWcalculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors

Comment on "Anomalous mobility of strongly bound surface species: Cl on GaAs(001)-c(8 x 2)".

scientific article published on 19 November 2002

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

Computational materials: Open data settled in materials theory

scientific article published on August 2017

Concentration of vacancies at metal-oxide surfaces: case study of MgO(100).

scientific article published on 26 July 2013

Controlling crystal phases in GaAs nanowires grown by Au-assisted molecular beam epitaxy

scientific article

Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films.

scientific article published on 31 July 2009

Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor

scholarly article in Physical Review B, vol. 87 no. 15, April 2013

Correction to Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE.

scientific article published on 30 July 2015

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.

scientific article published in September 2009

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

scientific article published in Physical Review Letters

Density Functional Theory Study of the Cooperativity of Hydrogen Bonds in Finite and Infinite α-Helices

Density functional theory study of flat and stepped NaCl(001)

scholarly article in Physical Review B, vol. 76 no. 7, August 2007

Density functional theory study of the conformational space of an infinitely long polypeptide chain.

scientific article published in August 2009

Density functional theory study of theα−γphase transition in cerium: Role of electron correlation andf-orbital localization

scholarly article by Marco Casadei et al published 29 February 2016 in Physical Review B

Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloys.

scientific article published in September 2005

Density-Functional Theory forf-Electron Systems: Theα−γPhase Transition in Cerium

scientific article published in Physical Review Letters

Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems.

scientific article published on 6 April 2012

Dielectric anisotropy in the GW space–time method

Dispersion-corrected Møller-Plesset second-order perturbation theory.

scientific article published in September 2009

Dissociation of O2 at Al(111): the role of spin selection rules.

scientific article published on 25 January 2005

Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?

scientific article published in May 2007

Effects of strain on the band structure of group-III nitrides

scholarly article in Physical Review B, vol. 90 no. 12, September 2014

Efficient integration for all-electron electronic structure calculation using numeric basis functions

Electronic structure and bonding in the metallocarbohedrene Ti8C12.

scientific article published in January 1993

Experimental and theoretical study of oxygen adsorption structures on Ag(111)

scholarly article in Physical Review B, vol. 80 no. 7, August 2009

Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.

scientific article published in March 2015

FHI-gap: A code based on the all-electron augmented plane wave method

First-Principles Optical Spectra forFCenters in MgO

scientific article published in Physical Review Letters

First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regions.

scientific article published on 30 January 2003

First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory ⬇️

scholarly article in Physical Review B, vol. 90 no. 8, August 2014

First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100).

scientific article published on 23 January 2007

Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking.

scientific article published on 6 June 2017

Free gold clusters: beyond the static, monostructure description.

scientific article published in January 2011

Frustrated H-Induced Instability of Mo(110)

scientific article published in Physical Review Letters

Frustrated H-Induced Instability of Mo(110)

GW100: Benchmarking G0W0 for Molecular Systems

scientific article

GaAs(001) surface under conditions of low As pressure: evidence for a novel surface geometry

scientific article published in October 2000

How cations change peptide structure.

scientific article

How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides

How strong is the bond between water and salt?

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

article published in 2015

Hydrogen bonds and van der waals forces in ice at ambient and high pressures

scientific article published on 25 October 2011

Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length

scientific article

Impact of widely used approximations to theG0W0method: an all-electron perspective

Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors.

scientific article published on 4 September 2008

Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces.

scientific article published in May 2009

Insight into organic reactions from the direct random phase approximation and its corrections

scientific article published on October 2015

Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

scientific article published on 30 April 2015

Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010).

scientific article published in November 2013

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

scholarly article in Physical Review B, vol. 82 no. 16, October 2010

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GWapproach ⬇️

scholarly article in Physical Review B, vol. 92 no. 19, November 2015

Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling

Localized and itinerant states in lanthanide oxides united by GW @ LDA+U.

scientific article published on 24 March 2009

Modeling adsorption and reactions of organic molecules at metal surfaces

scientific article published on 10 June 2014

Morphology, surface core-level shifts and surface energy of the faceted GaAs(112)A and (1̄1̄2̄)B surfaces

Nanowire-based one-dimensional electronics

Native like helices in a specially designed β peptide in the gas phase

scientific article published on February 2015

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

Obituary: Walter Kohn (1923-2016).

scientific article

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

scientific article published in November 2008

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

scientific article published in November 2007

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

scientific article

Origins of optical absorption and emission lines in AlN

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

Reaction-limited island nucleation in molecular beam epitaxy of compound semiconductors.

scientific article published on 7 January 2002

Reducing vortex losses in superconducting microwave resonators with microsphere patterned antidot arrays

scholarly article by D. Bothner et al published 2 January 2012 in Applied Physics Letters

Reproducibility in density functional theory calculations of solids

scientific article

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

Role of nitrogen vacancies in the luminescence of Mg-doped GaN

Role of strain in polarization switching in semipolar InGaN/GaN quantum wells

Role of subsurface oxygen in oxide formation at transition metal surfaces

scientific article published on 12 August 2002

Scattering of Rare-Gas Atoms at a Metal Surface: Evidence of Anticorrugation of the Helium-Atom Potential Energy Surface and the Surface Electron Density

scientific article published in Physical Review Letters

Screening in two dimensions:GWcalculations for surfaces and thin films using the repeated-slab approach

scholarly article in Physical Review B, vol. 77 no. 23, June 2008

Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?

Self-consistentGW: All-electron implementation with localized basis functions

scholarly article in Physical Review B, vol. 88 no. 7, August 2013

Sources of Electrical Conductivity inSnO2

scientific article published in Physical Review Letters

Space-charge transfer in hybrid inorganic-organic systems.

scientific article published on 27 November 2013

Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx

scientific article published on 25 September 2013

Static correlation and electron localization in molecular dimers from the self-consistent RPA andGWapproximation ⬇️

scholarly article in Physical Review B, vol. 91 no. 16, April 2015

Strain effects and band parameters in MgO, ZnO, and CdO

Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN

Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxy

Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: a density-functional theory study.

scientific article published on 20 July 2009

Structural study of monolayer cobalt phthalocyanine adsorbed on graphite ⬇️

scientific article published in February 2013

Structural transitions in the polyalanine alpha-helix under uniaxial strain.

scientific article published in December 2005

Structural, electronic, and chemical properties of nanoporous carbon.

scientific article published on 3 February 2006

Structure Determination of Isolated Metal Clusters via Far-Infrared Spectroscopy

scientific article

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

article

Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra.

scientific article published in March 2005

Surface coordination chemistry: dihydrogen versus hydride complexes on RuO2(110).

scientific article published in May 2003

The Pd()–R27°-O surface oxide revisited

The influence of soft vibrational modes on our understanding of oxide surface structure

article

The phase boundary of superconducting niobium thin films with antidot arrays fabricated with microsphere photolithography

scholarly article by D Bothner et al published 4 May 2012 in Superconductor Science and Technology

The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics.

scientific article published on 10 September 2004

Thermodynamic equilibrium conditions of graphene films on SiC.

scientific article published on 6 August 2013

Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111).

scientific article published on 14 February 2012

Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation ⬇️

scientific article published on 21 September 2016

Towards an exact treatment of exchange and correlation in materials: application to the "CO adsorption puzzle" and other systems.

scientific article

Ultrathin oxides: bulk-oxide-like model surfaces or unique films?

scientific article published on 21 August 2007

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

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

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.

scientific article published on 16 March 2011

Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+).

scientific article published on 22 January 2014

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

article

Van der Waals interactions in ionic and semiconductor solids

scientific article published on 5 December 2011

When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?

article by Angelos Michaelides et al published November 2005 in Journal of Vacuum Science & Technology A

Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the(3×3)−3C−SiC(1¯1¯1¯)reconstruction ⬇️

scholarly article in Physical Review B, vol. 91 no. 16, April 2015

X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe3O4(001) Surface at Near-Ambient Conditions

Xe adsorption on metal surfaces: First-principles investigations

article by Juarez L. F. Da Silva et al published 16 August 2005 in Physical Review B

Paulina is supported by:

About Paulina

Help