Matthias Scheffler

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Matthias Scheffler

Physics

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Physics

Matthias Scheffler's Degrees

PhD Physics University of Stuttgart

Why Is Matthias Scheffler Influential?

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According to Wikipedia, Matthias Scheffler is a German theoretical physicist whose research focuses on condensed matter theory, materials science, and artificial intelligence. He is particularly known for his contributions to density-functional theory and many-electron quantum mechanics and for his development of multiscale approaches. In the latter, he combines electronic-structure theory with thermodynamics and statistical mechanics, and also employs numerical methods from engineering. As summarized by his appeal "Get Real!" he introduced environmental factors into ab initio calculations. In recent years, he has increasingly focused on data-centric scientific concepts and methods and on the goal that materials-science data must become "Findable and Artificial Intelligence Ready".

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Matthias Scheffler's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. (2009) (3793)
Ab initio molecular simulations with numeric atom-centered orbitals (2009) (1846)
Composition, structure, and stability of RuO2(110) as a function of oxygen pressure (2001) (1181)
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory (1998) (1089)
Reproducibility in density functional theory calculations of solids (2016) (976)
Accurate and efficient method for many-body van der Waals interactions. (2012) (879)
The CO/Pt(111) puzzle (2000) (566)
Big data of materials science: critical role of the descriptor. (2014) (557)
CO oxidation as a prototypical reaction for heterogeneous processes. (2011) (553)
New tolerance factor to predict the stability of perovskite oxides and halides (2018) (511)
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. (2013) (495)
Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics (1997) (487)
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions (2012) (459)
Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems. (2012) (442)
LASERS, OPTICS, AND OPTOELECTRONICS 2865 Single-mode solid-state single photon source based on isolated quantum dots in pillar microcavities (2001) (436)
Adatom diffusion at GaN (0001) and (0001̄) surfaces (1998) (407)
The hematite (Alpha-Fe_2O_3)(0001) surface: Evidence for domains of distinct chemistry (1998) (406)
Hallmark of perfect graphene. (2004) (406)
Random-phase approximation and its applications in computational chemistry and materials science (2012) (398)
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions (2009) (391)
Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2 (2003) (351)
Understanding band gaps of solids in generalized Kohn–Sham theory (2016) (345)
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN (2008) (322)
First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regions. (2002) (321)
On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality (2004) (308)
Sources of electrical conductivity in SnO2. (2008) (300)
Adatom kinetics on and below the surface: the existence of a new diffusion channel. (2003) (264)
Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks (2004) (264)
The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. (2004) (251)
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. (2011) (243)
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates (2017) (242)
Structural, electronic, and chemical properties of nanoporous carbon. (2006) (240)
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis : Application to the Co oxidation at RuO2(110) (2005) (238)
Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces (2010) (236)
Oxygen adsorption on Ag(111): A density-functional theory investigation (2002) (235)
Converged properties of clean metal surfaces by all-electron first-principles calculations (2006) (234)
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding (2012) (225)
NOMAD: The FAIR concept for big data-driven materials science (2018) (225)
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors (2005) (211)
Insightful classification of crystal structures using deep learning (2017) (204)
THE ADSORPTION OF OXYGEN AT GAN SURFACES (1999) (204)
Dissociation of O2 at Al(111): the role of spin selection rules. (2004) (203)
Dispersion-corrected Møller-Plesset second-order perturbation theory. (2009) (201)
The influence of lateral interactions on the vibrational spectrum of adsorbed CO (1979) (196)
Improving the efficiency of FP-LAPW calculations (1999) (195)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit. (2007) (194)
Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces (2014) (186)
First-principles modeling of localized d states with the GW@LDA+U approach (2010) (185)
Catalysis and corrosion: the theoretical surface-science context (2002) (185)
A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane (2011) (183)
Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. (2003) (179)
GW100: Benchmarking G0W0 for Molecular Systems. (2015) (179)
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) (178)
Surface electronic structure of the Fe3O4(100) : Evidence of a half-metal to metal transition (2005) (178)
Hydrogen bonds and van der waals forces in ice at ambient and high pressures. (2011) (177)
Influence of surface stress on the equilibrium shape of strained quantum dots (1998) (170)
Electronic band structure of zirconia and hafnia polymorphs from the GW perspective (2010) (168)
Quantum theory of dissociative chemisorption on metal surfaces. (2002) (160)
Performance of various density-functional approximations for cohesive properties of 64 bulk solids (2018) (159)
Thermodynamic stability of PdO surfaces (2003) (158)
Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations. (2010) (158)
Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics (2003) (156)
The NOMAD laboratory: from data sharing to artificial intelligence (2019) (153)
Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001). (2005) (151)
Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst. (2003) (151)
Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: a density functional theory study. (2005) (151)
Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation. (1997) (145)
Novel Diffusion Mechanism on the GaAs(001) Surface: The Role of Adatom-Dimer Interaction (1997) (142)
Defect formation energies without the band-gap problem: combining density-functional theory and the GW approach for the silicon self-interstitial. (2008) (141)
Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations. (2002) (141)
Atomic Structure of the GaAs$001$-$2×4$ Surface Resolved Using Scanning Tunneling Microscopy and First-Principles Theory (1999) (140)
Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100) (1997) (140)
Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response (2013) (140)
First-Principles Theory of Surface Thermodynamics and Kinetics (1999) (140)
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory (2006) (138)
Role of subsurface oxygen in oxide formation at transition metal surfaces. (2002) (136)
Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory (1994) (136)
Structure determination of isolated metal clusters via far-infrared spectroscopy. (2004) (136)
Surface core-level shifts of clean and oxygen-covered Ru(0001) (2001) (134)
Unified description of ground and excited states of finite systems: The self-consistent GW approach (2012) (134)
Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN (2009) (133)
Localized and itinerant states in lanthanide oxides united by GW @ LDA+U. (2009) (133)
Formation and Stability of Self-Assembled Coherent Islands in Highly Mismatched Heteroepitaxy (1999) (132)
Effect of the cluster size in modeling the H2 desorption and dissociative adsorption on Si(001) (1998) (131)
AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions (2004) (130)
Strain dependence of surface diffusion: Ag on Ag(111) and Pt(111) (1997) (130)
Self-consistent study of the electronic and structural properties of the clean Si(001)(2 × 1) surface (1992) (129)
Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN (1995) (127)
The Pd(100)-(√5 x √5)R27º-O surface oxide revisited (2003) (126)
Exploring the random phase approximation: Application to CO adsorbed on Cu(111) (2009) (124)
Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation (2003) (124)
First-principles optical spectra for F centers in MgO. (2012) (120)
Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). (2006) (120)
First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). (2006) (119)
Assessment of correlation energies based on the random-phase approximation (2011) (119)
Proceedings of the 23rd International Conference on THE PHYSICS OF SEMICONDUCTORS (1996) (117)
Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation (2002) (116)
Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres (2008) (116)
Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? (2007) (116)
Van der Waals interactions in ionic and semiconductor solids. (2011) (115)
Beyond Scaling Relations for the Description of Catalytic Materials (2019) (114)
Unusual chemisorption geometry of Na on Al(111) (1991) (111)
Effect of a humid environment on the surface structure of RuO2(110) (2003) (111)
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework (2015) (111)
Role of nitrogen vacancies in the luminescence of Mg-doped GaN (2012) (108)
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. (2013) (108)
Photoemission from physisorbed xenon: Evidence for lateral interactions (1978) (108)
STRUCTURAL AND ELECTRONIC PROPERTIES OF CHEMISORBED OXYGEN ON RH(111) (1999) (107)
Shape and stability of quantum dots (1997) (107)
Oxygen Overlayers on Pd(111) Studied by Density Functional Theory (2004) (107)
Origins of optical absorption and emission lines in AlN (2014) (106)
Self-consistent GW: an all-electron implementation with localized basis functions (2013) (106)
CO oxidation at Pd"100…: A first-principles constrained thermodynamics study (2007) (105)
Two-step mechanism for low-temperature oxidation of vacancies in graphene. (2009) (105)
Magnetism in C- or N-doped MgO and ZnO: a density-functional study of impurity pairs. (2010) (102)
First-principles calculation of the thermal properties of silver (1998) (101)
Atomic exchange processes and bimodal initial growth of Co/Cu(001) (1999) (100)
Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor (2013) (99)
Towards an exact treatment of exchange and correlation in materials: application to the "CO adsorption puzzle" and other systems. (2007) (97)
Atomistic description of oxide formation on metal surfaces: the example of ruthenium (2002) (97)
Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach (2013) (97)
Temperature‐Dependent Morphology, Magnetic and Optical Properties of Li‐Doped MgO (2010) (95)
Metastable precursors during the oxidation of the Ru(0001) surface (2001) (94)
Size, shape, and stability of InAs quantum dots on the GaAs(001) substrate (2000) (94)
Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface (2007) (94)
Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2 O_2 -> CO_2 (1997) (94)
Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers. (2010) (92)
Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface (2006) (92)
Physical origin of exchange diffusion on fcc(100) metal surfaces (1997) (91)
Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics (2003) (90)
Tight-binding study of the influence of the strain on the electronic properties of InAs 'GaAs quantum dots (2003) (90)
Density Functional Theory in Surface Science and Heterogeneous Catalysis (2006) (90)
Strained tetragonal states and bain paths in metals (1996) (90)
Concentration of vacancies at metal-oxide surfaces: case study of MgO(100). (2013) (90)
When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? (2005) (89)
First-principles studies of kinetics in epitaxial growth of III–V semiconductors (2001) (89)
Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations (2008) (88)
Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. (2009) (88)
Unraveling the stability of polypeptide helices: critical role of van der Waals interactions. (2011) (87)
X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe3O4(001) Surface at Near-Ambient Conditions (2013) (87)
Effect of strain on surface diffusion in semiconductor heteroepitaxy (2001) (87)
Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory (2015) (85)
Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks (2012) (85)
Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices (2003) (84)
Role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study. (2001) (84)
Electronic properties of lanthanide oxides from the GW perspective (2012) (82)
The influence of soft vibrational modes on our understanding of oxide surface structure (1999) (80)
Angle-resolved photoemission from the p(2x2) oxygen overlayer on Ni(001): Measurements and calculations (1977) (80)
Parameter-free calculations of total energies, interatomic forces and vibrational entropies of defects in semiconductors (1988) (80)
New perspective on formation energies and energy levels of point defects in nonmetals. (2012) (80)
Alkali adsorption on GaAs(110): atomic structure, electronic states and surface dipoles (1993) (79)
Alloy catalyst in a reactive environment: the example of ag-cu particles for ethylene epoxidation. (2010) (79)
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar (2013) (78)
Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO (2019) (78)
Xe adsorption on metal surfaces: First-principles investigations (2005) (77)
Effects of strain on the band structure of group-III nitrides (2014) (77)
Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces (2005) (76)
Quantum Monte Carlo calculations of H2 dissociation on Si(001). (2002) (75)
Theory of adsorption on metal substrates (2000) (75)
Understanding the growth mechanisms of GaAs and InGaAs thin films by employing first-principles calculations (2003) (75)
A self-consistent surface-Green-function (SSGF) method (1991) (75)
Experimental and theoretical study of oxygen adsorption structures on Ag(111) (2009) (75)
Arsenic dimer dynamics during MBE growth: Theoretical evidence for a novel chemisorption state of As_2 molecules on GaAs surfaces (1999) (75)
Highly Site-Specific H2 Adsorption on Vicinal Sis001d Surfaces (1998) (75)
CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study (2008) (75)
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats (2017) (74)
A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(0 0 1) (2008) (74)
Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors. (2008) (74)
Optical properties of As antisite and EL2 defects in GaAs (1984) (73)
Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? (2010) (71)
Partial dissociation of water on Fe3O4(001): adsorbate induced charge and orbital order. (2009) (71)
Reaction-limited island nucleation in molecular beam epitaxy of compound semiconductors. (2002) (70)
Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010). (2013) (70)
Nonadiabatic potential-energy surfaces by constrained density-functional theory (2006) (70)
Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations (2007) (69)
CLEAN AND AS-COVERED ZINC-BLENDE GAN(001) SURFACES : NOVEL SURFACE STRUCTURES AND SURFACTANT BEHAVIOR (1997) (69)
Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN (2006) (68)
GW 100 : Benchmarking G 0 W 0 for Molecular Systems (2015) (68)
All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals (2015) (67)
Density-functional theory study of the initial oxygen incorporation in Pd(111) (2005) (67)
TRENDS IN THE CHEMICAL REACTIVITY OF SURFACES STUDIED BY AB INITIO QUANTUM-DYNAMICS CALCULATIONS (1999) (67)
Benchmark of GW methods for azabenzenes (2012) (66)
Oxygen induced Rh 3d_5/2 surface core-level shifts on Rh(111) (2001) (65)
Angle-resolved photoemission from adsorbates: Theoretical considerations of polarization effects and symmetry (1977) (64)
Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx. (2013) (63)
Angular-resolved photoemission from physisorbed xenon (1979) (63)
Band parameters and strain effects in ZnO and group-III nitrides (2010) (63)
Surface coordination chemistry: dihydrogen versus hydride complexes on RuO2(110). (2003) (62)
Poisoning of Pd(100) for the dissociation of H2 : a theoretical study of co-adsorption of hydrogen and sulphur (1995) (61)
Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra. (2005) (60)
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis (2018) (60)
Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory. (2012) (59)
Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory (2013) (59)
Ab initio study of step formation and self-diffusion on Ag(100) (1996) (58)
Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids. (2016) (58)
Coverage-Dependent Adsorption Mode of Water on Fe3O4(001): Insights from First Principles Calculations (2010) (58)
Strain effects and band parameters in MgO, ZnO, and CdO (2012) (58)
Erratum: Composition, structure, and stability of RuO2(110) as a function of oxygen pressure [Phys. Rev. B 65, 035406 (2001)] (2007) (57)
Influence of molecular vibrations on dissociative adsorption (1996) (57)
Oxygen adsorption on the Ru(1010) surface: Anomalous coverage dependence (1997) (57)
Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si. (2007) (57)
Identifying domains of applicability of machine learning models for materials science (2019) (57)
Space-charge transfer in hybrid inorganic-organic systems. (2013) (56)
Density-functional theory calculations of hopping rates of surface diffusion (1998) (56)
Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting (2019) (56)
Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces (1999) (56)
Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations. (2009) (56)
First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001). (2004) (55)
Theory of alkali metal adsorption on close-packed metal surfaces (1995) (55)
Ab initio study of the half-metal to metal transition in strained magnetite (2007) (55)
Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films. (2009) (54)
First-principles study of nucleation, growth, and interface structure of Fe/GaAs (2002) (54)
Equilibrium shapes and energies of coherent strained InP islands (1999) (53)
Role of zero-point effects in catalytic reactions involving hydrogen (1997) (53)
First-principles study of low-index surfaces of lead (2004) (53)
Evidence for photogenerated intermediate hole polarons in ZnO (2015) (52)
Stable and metastable structures of Co on Cu(001): An ab initio study (1999) (52)
Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE (2015) (51)
FHI-gap: A GW code based on the all-electron augmented plane wave method (2013) (51)
Thermodynamics of the Heusler alloy Co2-xMn1+xSi: A combined density functional theory and cluster expansion study (2008) (51)
Roadmap on organic–inorganic hybrid perovskite semiconductors and devices (2021) (50)
Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach (2008) (50)
Surface Core-Level Shifts at an oxygen-rich Ru Surface: O/Ru(0001) vs. RuO2(110) (2001) (49)
Hydrogen on W(110): an adsorption structure revisited (1997) (49)
Ab initio molecular dynamics study of the desorption of D_2 from Si(100) (1996) (48)
Full-potential LMTO calculations for atomic relaxations at semiconductor-semiconductor interfaces (1991) (48)
A kinetic Monte Carlo investigation of island nucleation and growth in thin-film epitaxy in the presence of substrate-mediated interactions (2002) (48)
LEED structural analysis of Al(111)-K(sqrt 3 x sqrt 3)R30°: Identification of stable and metastable adsorption sites (1994) (48)
Angular-resolved photoemission from an ordered oxygen overlayer on aluminium (111) (1979) (48)
Ultrathin oxides: bulk-oxide-like model surfaces or unique films? (2007) (47)
Calculated surface energies of the 4d transition metals: A study of bond-cutting models (1992) (47)
Controlling crystal phases in GaAs nanowires grown by Au-assisted molecular beam epitaxy (2013) (47)
The adsorption of sulphur on Pd(111). I: A LEED analysis of the (sqrt{2} x sqrt{3}) R 30° adsorbate structure (1985) (47)
Electronic structure and bonding in the metallocarbohedrene Ti_8C_12 (1993) (47)
Temperature-dependent surface relaxations of Ag(111) (1998) (47)
ANOMALOUSLY LARGE THERMAL EXPANSION AT THE (0001) SURFACE OF BERYLLIUM WITHOUT OBSERVABLE INTERLAYER ANHARMONICITY (1998) (46)
Stability of subsurface oxygen at Rh(111) (2002) (46)
Anisotropic diffusion of In adatoms on pseudomorphic InxGa1-xAs(001) films: First-principles total energy calculations (2004) (46)
Non-arrhenius behavior of the island density in metal heteroepitaxy: Co on Cu(001). (2003) (46)
Exchange and correlation kernels at the resonance frequency: Implications for excitation energies in density-functional theory (1999) (46)
Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation (2016) (45)
Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation (2014) (44)
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory (2010) (44)
Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory (2006) (44)
Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots (2008) (44)
Hydrogen adsorption at RuO2(110): Density-functional calculations (2004) (44)
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. (2015) (43)
Ab initio study of hydrogen adsorption on Pd(100) (1994) (42)
Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+). (2014) (42)
Lateral interactions in adsorbed layers (1979) (42)
The importance of high-index surfaces for the morphology of GaAs quantum dots (1999) (42)
Steering and ro-vibrational effects on dissociative adsorption and associative desorption of H2Pd(100) (1996) (42)
Surface relaxation and ferromagnetism of Rh (001) (1997) (41)
Model for nucleation in GaAs homoepitaxy derived from first principles (1999) (41)
Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110). (2006) (40)
Scattering of hydrogen molecules from a reactive surface: strong off-specular and rotationally inelastic diffraction (1996) (40)
Density-functional theory for f-electron systems: the α-γ phase transition in cerium. (2012) (40)
The interaction of hydrogen with the (110) surface of NiAl (1995) (40)
Free gold clusters: beyond the static, monostructure description. (2011) (40)
Ab initio calculation of the potential energy surface for the dissociation of H_2 on the sulfur-covered Pd(100) surface (1997) (40)
Ag–Cu alloy surfaces in an oxidizing environment: A first-principles study (2008) (39)
A LEED analysis of c(2 × 2)S on Pd(100) (1982) (39)
First-principles study of thin magnetic transition-metal silicide films on Si(001) (2005) (39)
Beyond the GW approximation: A second-order screened exchange correction (2015) (38)
The Effect of the Environment on -Al2O3 (0001) Surface Structures (2000) (38)
Identification and properties of native defects in GaP (1981) (38)
Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms (2014) (38)
Structural analysis of the two c(2 × 2) phases of Na adsorbed on Al(100) (1995) (37)
Composition and structure of the RuO 2 ( 110 ) surface in an O 2 and CO environment : implications for the catalytic formation of CO 2 (2003) (37)
Effect of hydrogen on Al2O3/Cu interfacial structure and adhesion (2002) (37)
Theoretical analysis of the electronic structure of the stable and metastable c(2x2) phases of Na on Al(001): Comparison with angle-resolved ultraviolet photoemission spectra (1998) (37)
First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment (2007) (37)
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length. (2012) (37)
How cations change peptide structure. (2013) (36)
Errors in Hellmann-Feynman forces due to occupation-number broadening and how they can be corrected (1997) (36)
Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study (2005) (36)
Density functional theory study of flat and stepped NaCl(001) (2007) (36)
Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition (2019) (35)
First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory (2014) (35)
Surface structures, surfactants and diffusion at cubic and wurtzite GaN (1998) (35)
Dielectric anisotropy in the GW space-time method (2006) (34)
Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001) (2002) (34)
First-principles supercell calculations of small polarons with proper account for long-range polarization effects (2017) (34)
Initial adsorption of Co on Cu(001): A first-principles investigation (2002) (33)
Lattice dynamics calculations based on density-functional perturbation theory in real space (2016) (33)
Chapter 13 Density-functional theory of epitaxial growth of metals (1997) (33)
Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). (2012) (33)
Impact of widely used approximations to the G0W0 method: an all-electron perspective (2012) (33)
Nanostructures at surfaces from substrate-mediated interactions (2003) (33)
Local Atomic Arrangements and Band Structure of Boron Carbide. (2018) (33)
Thermodynamic equilibrium conditions of graphene films on SiC. (2013) (33)
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Ab initio based tight-binding Hamiltonian for the dissociation of molecules at surfaces (1999) (33)
Tractable Approach for Calculating Lattice Distortions around Simple Defects in Semiconductors: Application to the Single Donor Ge in GaP (1982) (32)
Ab initio study of the anomalies in the He-atom-scattering spectra of H/Mo(110) and H/W(110) (1996) (32)
Elastic response of cubic crystals to biaxial strain : Analytic results and comparison to density functional theory for InAs (2007) (32)
Role of strain in polarization switching in semipolar InGaN/GaN quantum wells (2010) (31)
Electronic and structural properties of vacancies on and below the GaP(110) surface (1997) (31)
Chalcogen and Vacancy Pairs in Silicon: Electronic Structure and Stabilities (1986) (31)
Dynamics of hydrogen dissociation at the sulfur-covered Pd(100) surface (2000) (30)
Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study (2008) (29)
Benzene adsorbed on Si(001): The role of electron correlation and finite temperature (2012) (29)
Big Data-Driven Materials Science and Its FAIR Data Infrastructure (2019) (29)
Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells (2009) (29)
Calculation of the Green's function for a crystal surface or interface (1985) (29)
Atomic structure of the GaAs(001)-c(4x4) surface: first-principles evidence for diversity of heterodimer motifs. (2004) (29)
Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations (1999) (29)
Electronic structure of deep sp-bonded impurities in silicon (1982) (28)
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111) (2018) (28)
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Activation energies for diffusion of defects in silicon: the role of the exchange-correlation functional. (2011) (28)
Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept (2015) (27)
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Defect Metastability in III-V Compounds (1992) (27)
Theory of adsorption and desorption in high electric fields (1993) (26)
Density-functional theory studies on microscopic processes of gaas growth (1998) (26)
Symmetric versus nonsymmetric structure of the phosphorus vacancy on InP(110). (2000) (26)
Angle-resolved photoemission and the electronic structure of Pd(111) (1984) (26)
Theory of surfaces and interfaces of group III-nitrides (2000) (26)
Theory of Self-Diffusion in GaAs* (1996) (25)
Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature (2018) (25)
Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation (2007) (25)
Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: a density-functional theory study. (2009) (25)
Multiscale approach to the electronic structure of doped semiconductor surfaces (2014) (24)
Adlayer core-level shifts of random metal overlayers on transition-metal substrates (1997) (24)
All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT (2018) (24)
Lattice relaxations at substitutional impurities in semiconductors (1987) (24)
Island dissolution during capping layer growth interruption (2001) (24)
Surface knowledge: toward a predictive theory of materials (2001) (24)
The influence of the isotopic composition on the thermal expansion of crystalline Si (1994) (23)
Electronic structure and identification of deep defects in GaP (1984) (23)
Adhesion of Copper and Alumina from First Principles (2003) (22)
A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough? (2012) (22)
Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8x2) ζ surface (2004) (22)
Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach (2015) (22)
How strong is the bond between water and salt (2008) (22)
CO Oxidation as a Prototypical Reaction for Heterogeneous Processes (2012) (21)
First-principles study of the mechanism of ethylene epoxidation over Ag–Cu particles (2010) (21)
Density-functional theory calculations for polyatomic systems : Electronic structure , static and elastic properties and ab initio molecular dynamics (1997) (21)
Morphology, surface core-level shifts and surface energy of the faceted GaAs(112)A and (1̄1̄2̄)B surfaces (1999) (21)
Hydrogen-induced polymorphism of the Pd(110) surface (1997) (21)
Anharmonicity measure for materials (2020) (20)
Exchange-correlation kernels for excited states in solids (2001) (20)
STRUCTURE AND DYNAMICS OF RH SURFACES (1997) (20)
Ferroelastic switching of doped zirconia: Modeling and understanding from first principles (2014) (19)
Theoretical evidence for unusual bonding geometry and phase transitions of Na on Al(001) (1994) (19)
Nanophysics: A step up to self-assembly (2004) (19)
Electronic structure changes of Si ( 001 ) − ( 2 × 1 ) from subsurface Mn observed by STM (2007) (19)
Theory of photoexcitation of adsorbates: An analysis of atomic, adlayer, and substrate effects (1979) (19)
Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO (2015) (19)
The stability of vicinal surfaces and the equilibrium crystal shape of Pb by first principles theory (2006) (18)
A Model for the Thermal Expansion of Ag(111) and other Metal Surfaces (1996) (18)
Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization (2016) (18)
Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. (2016) (18)
Exact-exchange calculations of the electronic structure of AlN, GaN and InN (2005) (18)
Ab-initio calculations of the initial- and final-state effects on the surface core-level shift of transition metals (1993) (18)
Towards Experimental Handbooks in Catalysis (2020) (17)
Microscopic aspects of homoepitaxial growth (1997) (17)
Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloys. (2005) (17)
On the theory of surface diffusion in InAs/GaAs(001) heteroepitaxy (2002) (17)
Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures (2020) (17)
Defect complexes in Li-doped MgO (2015) (17)
Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxy (2013) (17)
Challenges in predictive calculations of processes at surfaces:. surface thermodynamics and catalytic reactions (1999) (17)
All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks (2020) (17)
Identification of surface anion antisite defects in (110) surfaces of III–V semiconductors (2001) (16)
Optimizations of the Eigensolvers in the ELPA Library (2018) (16)
A scanning tunneling microscopy study of the GaAs(112) surfaces (1999) (16)
Transition-metal silicides as materials for magnet-semiconductor heterostructures (2007) (16)
Physics of Solid Surfaces-1987 (1987) (16)
Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites (2018) (16)
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence (2021) (16)
Electronic structure and bonding in the metallocarbohedreneTi8C12 (1993) (16)
Structural Transitions in the Polyalanine α-Helix under Uniaxial Strain (2005) (16)
Poisoning of Hydrogen Dissociation at Pd(100) by Adsorbed Sulfur (1998) (16)
Towards an understanding of surfactant action in the epitaxial growth of metals: The case of Sb on Ag (111) (1995) (15)
Effect of the Environment on aAl 2 O 3 ( 0001 ) Surface Structures (2000) (15)
Theoretical identification of a (2 × 2) composite double layer ordered surface alloy of Na on Al(111) (1994) (15)
Native like helices in a specially designed β peptide in the gas phase. (2015) (15)
Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems. (2018) (15)
Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): no need for a molecular precursor adsorption state (1996) (15)
Energetics of InAs Thin Films and Islands on the GaAs(001) Substrate (2000) (14)
Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water (2010) (14)
Density functional theory study of the conformational space of an infinitely long polypeptide chain. (2009) (14)
Orientation-dependent surface and step energies of Pb from first principles (2006) (14)
Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study (2005) (14)
Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. (2017) (14)
Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties (2011) (14)
NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing (2018) (14)
The three-dimensional equilibrium crystal shape of Pb: Recent results of theory and experiment (2007) (13)
An Introduction to the Theory of Crystalline Elemental Solids and their Surfaces (2013) (13)
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 (2015) (13)
Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces (1996) (13)
Enhanced Electron-Phonon Coupling at the Mo and W(110) Surfaces Induced by Adsorbed Hydrogen (1995) (13)
Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory (2020) (12)
Ru(0001)上の一酸化炭素と酸素の共吸着におけるエネルギー障壁と化学的性質 (2002) (12)
ENHANCED SCREENING OF CORE HOLES AT TRANSITION-METAL SURFACES (1995) (12)
Thermodynamic Aspects of Bulk and Surface Defects–First-Principle Calculations - (1988) (11)
Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing (2018) (11)
Determination of deep donor binding energies from their g values (1982) (11)
The EL2 Defect in GaAs (1991) (11)
Li/MgO Catalysts Doped with Alio‐valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling (2017) (11)
Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study (2010) (11)
Theory of optical excitation and relaxation phenomena at semiconductor surfaces: linking density functional and density matrix theory (2007) (11)
Insight into organic reactions from the direct random phase approximation and its corrections. (2015) (10)
Wave-function inspired density functional applied to the H2/ H 2 + challenge (2016) (10)
Self-consistent Green-function method for the calculation of electronic properties of localized defects at surfaces and in the bulk (1992) (10)
Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence (2021) (10)
SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties (2017) (10)
Surface green's function for a rumpled crystal surface (1988) (10)
Correction: Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO (2015) (10)
Density-functional theory of surface diffusion and epitaxial growth of metals (1997) (10)
Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface (2008) (10)
The structure of Al(111)-K-(√3×√3)R30° determined by LEED : stable and metastable adsorption sites (1993) (9)
Parametrically constrained geometry relaxations for high-throughput materials science (2019) (9)
Stability and Meta-stability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of Mg$_M$O$_x$ (2013) (9)
Mechanism of efficient carbon monoxide oxidation at Ru(0001) (1996) (9)
Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations (2018) (9)
Density-functional theory of sp-bonded defects in III/V semiconductors (1993) (9)
Enhanced dipole moments in photo-excited TTF–TCNQ dimers (2011) (9)
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects (2018) (9)
Dissociation of oxygen molecules on the Al(111) surface (2004) (9)
Surface reconstructions and atomic ordering in InxGa1-xAs(001) films: A density-functional theory study (2006) (8)
Parallel FP-LAPW for distributed-memory machines (2001) (8)
Relation between atomic structure and surface‐stress anisotropy: Calculations for the clean Si(001) surface (1994) (8)
Resonant Raman Scattering at Point Defects in GaAs (1986) (8)
Quasiparticle Calculations for Point Defects on Semiconductor Surfaces (2002) (8)
Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory (1998) (8)
Electronic structure of (3 × 3)R30°-Na and -K on Al(111): Comparison of “normal” and substitutional adsorption sites (1993) (7)
Erratum: Analytic many-body potential for InAsÕGaAs surfaces and nanostructures: Formation energy of InAs quantum dots [Phys. Rev. B 77, 235303 (2008)] (2010) (7)
Multivacancies, interstitials, and self-interstitial migration in silicon (1983) (7)
An Introduction to the Theory of Metal Surfaces (2007) (7)
FHI-vibes: _Ab Initio_ Vibrational Simulations (2020) (7)
"Textbook" adsorption at "nontextbook" adsorption sites: halogen atoms on alkali halide surfaces. (2006) (7)
A new version of the program for the calculation of the green's function for a crystal surface or interface (1987) (7)
Quantum size effect in Pb(100) films: Role of symmetry and implications for film growth (2005) (7)
Electronic structure of simple deep-level defects in semiconductors (1982) (7)
Theory of 4d Transition-Metal Ions in Silicon: Total-Energies, Diffusion, Electronic and Magnetic Properties (1991) (7)
Mechanisms of self-diffusion on flat and stepped Al surfaces (1994) (6)
The silicon-28 lattice parameter (1995) (6)
Behler, Reuter, and Scheffler Reply (2006) (6)
Computation of Hyperfine Interactions for Substitutional Se+and S+ Impurities in Silicon (1991) (6)
Determining surface phase diagrams including anharmonic effects (2019) (6)
Oxidative Dehydrogenation of Methane by Isolated Vanadium Oxide Clusters Supported on Au (111) and Ag (111) Surfaces (2013) (6)
Electron correlations on a potassium-covered GaAs(110) surface : ab-initio calculations of the Hubbard correlation energy (1993) (6)
Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces (2019) (6)
Computational materials: Open data settled in materials theory (2017) (6)
Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase (2011) (6)
Study of CO oxidation over Ru(0001) at high gas pressures (1996) (6)
Theory of the scanning tunneling microscope (1992) (6)
The Equilibrium Shape of Quantum Dots (1996) (6)
A step from surface fiction towards surface science (1993) (6)
Microscopic properties of thin films: Learning about point defects (1992) (6)
Growth simulations of InAs/GaAs quantum dots (2006) (6)
The face of crystals: insightful classification using deep learning (2017) (6)
Erratum: Reconstruction Mechanism of fcc Transition Metal (001) Surfaces (Phys. Rev. Lett. 71, 1051 (1993)) (1998) (5)
Structural transitions in the polyalanine alpha-helix under uniaxial strain. (2005) (5)
The electronic structure of adsorbed layers (1984) (5)
Hydrogen adsorption on RuO 2 „ 110 ... : Density-functional calculations (2004) (5)
Comment on "Anomalous mobility of strongly bound surface species: Cl on GaAs(001)-c(8 x 2)". (2002) (5)
Chemical binding, stability and metastability of defects in semiconductors (1989) (5)
Diffusivity of Ga and Al adatoms on GaAs(001) (1996) (5)
The nature and behavior of rare-gas atoms on metal surfaces (2002) (5)
Alkali-metal adsorbates on Aluminum (111): The interplay and competition of adsorbates-substrate and adsorbate-adsorbate interactions (1994) (4)
Walter Kohn - Personal Stories and Anecdotes Told by Friends and Collaborators (2003) (4)
Electron-phonon coupling in d -electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission (2019) (4)
Describing both Dispersion and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers (2010) (4)
Al(111)-(√3 x √3)R30: On-top versus substitutional adsorption for Rb and K (2003) (4)
Surface polarons and bipolarons at GaAs(110) with adsorbed alkali metals (1994) (4)
Study of strain and temperature dependence of metal epitaxy (1997) (4)
Numerical quality control for DFT-based materials databases (2020) (4)
White Paper: The Digitalization of Catalysis-Related Sciences (2019) (4)
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Substrate-Mediated Interaction on Ag(111) Surfaces from First Principles (2000) (3)
Theory of electron-phonon interactions on nanoscales: semiconductor surfaces and two dimensional electron gases (2008) (3)
Oxygen adsorption on AgÑ111Ö: A density-functional theory investigation (2002) (3)
GIMS: Graphical Interface for Materials Simulations (2021) (3)
Obituary for Walter Kohn (1923-2016) (2016) (3)
Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions (1998) (3)
M ar 2 00 0 The Effect of the Environment on α-Al 2 O 3 ( 0001 ) Surface Structures (2008) (3)
A self-consistent surface Green-function (SSGF) method for the calculation of isolated adsorbate atoms on a semi-infinite crystal (1994) (3)
Green function for crystal surfaces I (1995) (3)
AsGa-induced dichroism in GaAs. (1985) (3)
Ab initio calculation of surface core-level shifts for transition metal surfaces (1994) (3)
23rd International Conference on the Physics of Semiconductors : Berlin, Germany, July 21-26, 1996 (1996) (3)
The equilibrium shape of InAs quantum dots grown on a GaAs(001) substrate (1996) (2)
Novel Reconstruction mechanisms: A comparison between group-III-nitrides and (1998) (2)
Electronic structure and angular resolved photoemission calculations for fcc and bcc silver surfaces (1990) (2)
Ab-initio calculations of hyperfine fields for chalcogen point defects and defect pairs in silicon: Identification of the pair atomic structure (1989) (2)
Ruthenium Oxide Surface Chemistry Surface Coordination Chemistry : Dihydrogen versus Hydride Complexes on RuO 2 ( 110 ) * * (2003) (2)
Correction to Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE (2015) (2)
Formation energies and abundances of intrinsic point defects at the GaAs/AlAs(100) interface (1992) (2)
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation (2022) (2)
A total-energy calculation for isolated oxygen impurities in silicon (1988) (2)
Charged point defects in oxides – a case study of MgO bulk and surface F centers (2013) (2)
Spatial Electron Current Distribution in a Scanning Tunneling Microscope (1990) (2)
No large lattice relaxations around the arsenic antisite in GaAs (1985) (2)
Silicon Donor in Gallium Arsenide and its Relation to DX Centers (1990) (2)
Multi-Scale Modeling in Materials Science and Engineering (2010) (2)
Ab inito thermodynamics and statistical mechanics of diffusion, growth, and self-assembly of quantum dots (2002) (2)
Identifiaction of chalcogen defects in silicon (1985) (2)
Electronic structure of self-interstitials and sp-bonded interstitial impurities in semiconductors (1983) (2)
Theory of shape evolution of InAs quantum dots on In0.5Ga0.5As/InP(001) substrate (2009) (2)
Density-functional theory and quantum chemistry studies on "dry" and "wet" NaCl(001) (2008) (2)
Sub-surface Oxygen and Surface Oxide Formation at Ag ( 111 ) : A Density-functional Theory Investigation (2008) (2)
Structure, Energetics and Properties of Fe3O4(001) from First Principles (2005) (2)
Quality Control of Numerical Settings for DFT Calculations and Materials Databases (2018) (1)
Van der Waals interactions in semiconductor solids (2011) (1)
Steering and isotope effects in the dissociative adsorption of H_2/Pd(100) (1996) (1)
Structure and Energetics of Benzene Adsorbed on Transition-Metal Surfaces: Density-Functional Theory with Screened van der Waals Interactions (2012) (1)
Lattice distortions induced by B, P, As and Sb in silicon (1984) (1)
Is Cerium unique? Rare earth metals in density-functional theory (2014) (1)
Replica-Exchange Grand-Canonical Algorithm for Determining Phase Diagrams of Surfaces/Clusters in Reactive Atmospheres (2018) (1)
High-throughput descriptor for predicting potential topological insulators in the tetradymite family (2018) (1)
Heat flux for semi-local machine-learning potentials (2023) (1)
A Leed Analysis of (√3 × √3)S on Pd(111) (1985) (1)
Cover Picture: CO Oxidation as a Prototypical Reaction for Heterogeneous Processes (Angew. Chem. Int. Ed. 43/2011) (2011) (1)
Electronic-structure calculation of point defects in silicon (1987) (1)
Energy and angle-resolved photoemission (1976) (1)
Learning Rules for Materials Properties and Functions (2021) (1)
Anharmonicity in Thermal Insulators: An Analysis from First Principles (2022) (1)
Theory of Ultrafast Dynamics of Electron-Phonon Interactions in Two Dimensional Electron Gases: Semiconductor Quantum Wells, Surfaces and Graphene (2009) (1)
Order-disorder phase transitions: a DFT - (Wang-Landau) MC study (2006) (1)
Ab initio thermodynamics and statistics of semiconductor growth, and self-assembly of quantum dots (2000) (1)
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions (2022) (1)
Calculated Thermodynamic Potentials for the Vacancy and the Oxygen A-Center in Silicon (1991) (1)
Test set for materials science and engineering (2015) (1)
Beyond the \textit{GW} approximation: a second-order screened exchange correction (2013) (1)
Electronic structure calculation of 3d-transition metal point defects in silicon (1985) (1)
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions (2020) (1)
Anion–Antisite defects in GaAs: As and Sb (1990) (1)
Alkali metal (Li, K) induced reconstructions of the W(001) surface (1999) (1)
Steering and ro-vibrational effects in the dissociative adsorption and associative desorption of H_2/Pd(100) (1997) (1)
Surface alloying and surfactant action of Sb on Ag(111) (1993) (1)
Investigating the ranges of (meta)stable phase formation in (InxGa1−x)2O3 : Impact of the cation coordination (2020) (1)
Density Functional Theory Study of the Cooperativity of Hydrogen Bonds in Finite and Infinite r-Helices (1)
ELPA: A Parallel Solver for the Generalized Eigenvalue Problem (2019) (1)
Machine Learning of the Stability of Octet Binaries (2016) (1)
Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100). (2022) (1)
Parameter-Free Calculations of the Pressure Dependence of Impurity Levels, Entropies and of Defect-Formation Volumes (1991) (1)
Strain and Stress: Derivation, Implementation, and Application to Organic Crystals (2015) (1)
Accurate van-der-Waals interactions from (semi)-local density functional theory (2009) (1)
Density-functional theory and beyond for organic electronic materials (2013) (1)
Improved Tolerance Factor for Classifying the Formability of Perovskite Oxides and Halides (2018) (1)
Theory of point defects and deep impurities in semiconductors (1981) (1)
The Pd(100)-( p 5 × p 5)R27 o -O surface oxide revisited (2008) (1)
Electronic structure calculation of 3d and 4d transition metal point defects in silicon (1987) (1)
Strain effects on the Electronic and Optical Properties of InAs/GaAs Quantum Dots: Tight-binding Study (2005) (1)
Compensation Mechanisms and Functionality of Transition Metal Oxide Surfaces and Interfaces: A Density Functional Theory Study (2009) (1)
First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques (2016) (1)
Ab initio study of transition‐metal silicide films on Si(001) (2005) (1)
Island Nucleation in Metal Thin-Film Growth (2002) (1)
Effects of strain on the band structure of wurtzite group-III nitrides (2014) (0)
On the Physics of Semiconductors (1996) (0)
The importance of van der Waals dispersion forces in ice (2010) (0)
Electronic origin of the H-induced phonon anomalies on Mo(110) (1995) (0)
Hydrogen adsorption on Si(100): a quantum Monte Carlo study (2002) (0)
Folding an infinitely long polypeptide into a helical conformation (2006) (0)
Finding Patterns, Correlations, and Descriptors in Materials Data Using Subgroup Discovery and Compressed Sensing (2018) (0)
The band gap of InN and ScN: a quasiparticle energy study based on exact-exchange density-functional theory (2006) (0)
Title Role of electronic correlation in the Si(100) reconstruction: A quantum Monte Carlo study (2019) (0)
Unusually Large Thermal Expansion of Ag(111) (1995) (0)
14 v 1 3 0 Ju l 1 99 6 Structure and stability of a high-coverage ( 1 × 1 ) oxygen phase on Ru (2008) (0)
Calculation of electronic structure for a crystal surface or interface (1988) (0)
Dramatic destabilization of the Ru(0001) surface upon oxygen adsorption (2000) (0)
Modeling materials with optimized transport properties (2010) (0)
ELASTIC PROPERTIES OF STRAINED FCC AND HCP IRON (1993) (0)
A new DFT approach to model small polarons in oxides with proper account for long-range polarization (2017) (0)
Multiscale materials design : from electrons to structures and properties (2010) (0)
Towards simple orbital-dependent density functionals for molecular dissociation (2015) (0)
Stabilization of peptide helices by length and vibrational free energies: \emph{Ab initio} case study of polyalanine (2012) (0)
Potential-Energy Surface of Infinite Helical Polypeptides (2005) (0)
Microscopic Processes behind Homoepitaxial Growth of Metallic Systems (1997) (0)
Evaluation of Machine Learning Methods for the Prediction of Key Properties for Novel Transparent Semiconductors (2018) (0)
Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations (2019) (0)
Renormalized second-oder perturbation theory for the electron correlation energy: concepts and benchmarks (2012) (0)
Investigation of the Nature of Atomic Oxygen Species at Ag(111): A DFT-GGA study (2001) (0)
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale (2022) (0)
High-throughput Screening and Statistical Learning for the Design of Transparent Conducting Oxides (2016) (0)
Applying hybrid functional and many body methods to rare earth: a study of Cerium clusters (2010) (0)
Level Alignment in Large-Scale Hybrid Organic-Inorganic Systems from Hybrid Density Functional Theory (2019) (0)
Critical Interplay of Atomic and Electronic Structures at Organic/Inorganic Interfaces: The Examples of F4-TCNQ and F6-TCNNQ on H-Si(111) (2018) (0)
Hydrogen adsorption on and desorption from Si(001) (1995) (0)
DFT and beyond: A discussion of exact exchange plus local- and nonlocal-density approximations to the correlation functional (2010) (0)
Diffusion Monte Carlo applied to weak interactions - hydrogen bonding and aromatic stacking in (bio-)molecular model systems (2006) (0)
Interface stability and valence-band offsets for the GaAs/ZnSe(001) heterojunction (1995) (0)
Electronic Properties of Surfaces and Interfaces with Self-Consistent van der Waals Density Functional (2014) (0)
Photoemission and the electronic structure of a c(2x2) sulfur adsorbate-layer on Pd (1980) (0)
Defect Formation Energies without the Band-Gap Problem: Combining DFT and \textit{GW} for the Silicon Self-Interstitial (2008) (0)
Strongly Anharmonic Nuclear Dynamics in Solids: Accurate Computations and Rapid Estimates for Statistical Mechanics (2018) (0)
Large-scale surface reconstructions from first principles: Au(100) and Pt(100) by all-electron DFT (2010) (0)
Strengthening of Au-Au bonds in small gold clusters by adsorbing noble gases (2012) (0)
ug 1998 Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics (2021) (0)
Adsorbate-Induced Faceting of Ir and Re Surfaces (2008) (0)
First-Principles determination of deformation potentials and band parameters in group-II oxide semiconductors (2010) (0)
¯ 0Ö surface: Anomalous coverage dependence (1998) (0)
Quasiparticle Corrections to the Electronic Properties of Point Defects (2006) (0)
\textit{Atoms in Solids} Perspective on Polarizabilities and van der Waals Coefficients in Semiconductors (2014) (0)
Determining the structure of Ac-Ala$_n$LysH$^+$ \textit{in vacuo}: computational spectroscopy using DFT (2010) (0)
Oxygen-Induced Faceting of Ir(210) (2006) (0)
Compact representation of crystal structures using three-dimensional diffraction patterns and deep learning (2018) (0)
Indium induced changes of GaN growth (2000) (0)
First-principles study of thin magnetic transition-metal alloy films on Si(001) (2004) (0)
Polarons in ZnO : A Combined Experimental and Theoretical Study (2014) (0)
How localized is ``local?'' Efficiency vs. accuracy of $O(N)$ domain decomposition in local orbital based all-electron electronic structure theory (2007) (0)
Reliable Modeling of Complex Organic/Metal Interfaces (2013) (0)
Structure and Property Prediction of Hybrid Inorganic-Organic Systems: Tetracene and Pentacene at H:Si(111) (2018) (0)
Structure Determination of Small Metal Clusters by Density-Functional Theory and Comparison with Experimental Far-Infrared Spectra (2005) (0)
Multi-lattice approach to first-principles kinetic Monte Carlo simulations: Application to catalytic CO oxidation at Pd(100) (2012) (0)
Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications (2014) (0)
Total and self-energies beyond LDA and GGA: exact-exchange, {\it GW} and MP2 united by numeric atom-centered orbitals (2008) (0)
DFT, Its Impact on Condensed Matter and on ``Materials-Genome'' Research (2017) (0)
Localized resolution of identity for efficient Hartree-Fock exchange, based on numeric atom-centered orbitals (2011) (0)
{\em Ab Initio} Modeling of Transition-Metal Impurities in MgO (2016) (0)
The Role of van der Waals Interactions Among Organic Adsorbates and in Organic/Inorganic Interfaces (2010) (0)
Hybrid Density Functionals Tuned towards Fulfillment of Fundamental DFT Conditions (2014) (0)
Atomic structure of the GaAs(114) surface (2001) (0)
Self-Consistent Density Functional Including Long-Range van der Waals Interactions (2013) (0)
Nitrogen Adsorption on Graphite: Defying Physisorption (2010) (0)
Understanding surface energies of transition metals with density-functional theory (2009) (0)
Calculation of total energies, reaction and diffusion processes of transition-metal point defects in silicon (1989) (0)
The random phase approximation and beyond: an assessment for molecular binding energies and reaction barrier heights (2011) (0)
A unified description of ground and excited state properties of finite systems: the self-consistent GW approach (2009) (0)
Combining quasiparticle energy calculations with exact-exchange density-functional theory (2005) (0)
A LEED analysis of sqrt{3} x sqrt{3} S on Pd(111) (1985) (0)
Local Conformational Preferences of Peptides Near Attached Cations: Structure Determination by First-Principles Theory and IR-Spectroscopy (2012) (0)
A novel imaging mechanism to determine the atomic structure of the GaAs(001)-(2x4) surface (2000) (0)
Formation, stability, and electronic properties of the (1 × 1)-O layer on Ru (0001), and its relevance in catalyis (1996) (0)
Pressure Dependent Electronic Properties of Organic Semiconductors from First Principles (2015) (0)
Phase stability and segregation of In_xGa_1-xN alloys (1999) (0)
Not so loosely bound: temperature dependent vibrational fingerprints of Au$_N$Kr$_M$ clusters (2010) (0)
Why is a noble metal catalytically active? The behavior of the oxygen/silver system as studied by DFT-GGA including effects of the environment. (2002) (0)
Ultra-thin transition-metal silicide films on Si: trends with chemical composition and substrate orientation (2005) (0)
Correlation Consistent Basis Sets and Explicitely Correlated Wavefunctions in a Numerical Atom-Centered Framework (2015) (0)
Focus on Advances in Surface and Interface Science (2007) (0)
The CO / Pt ( lll ) puzzle (2000) (0)
Quantum mechanics and the automobile: Tailoring the reactivity of sulfur for lubricant applications (1999) (0)
Structure of adsorbates on metalsThe structure of Al(111)-K-(√3 × √3) R30° determined by LEED: stable and metastable adsorption sites (1993) (0)
Point defects on III-V semiconductor surfaces (2000) (0)
New Amiditderivate for synthesizing polymers on surfaces (2000) (0)
Calculated Surface Geometries and Electronic Structures for Clean and Sodium Covered GaAs(110) Surfaces (1990) (0)
Hydrogen storage in charge compensated organic molecular crystals (2009) (0)
Surface stress, relaxation and reconstruction in fcc transition metals (1995) (0)
The bond-breaking and bond-making puzzle: many-body perturbation versus density-functional theory (2013) (0)
Thin oxide films: analysis of finite-size effects (2006) (0)
Quantum-Monte-Carlo study of hydrogen bonded molecules (2003) (0)
Pt surface structure in presence of an oxygen atmosphere (2005) (0)
Monday O 6 : Metal Substrates : Clean Surfaces Time : Monday (0)
Finding patterns, correlations, and descriptors in materials-science data using subgroup discovery (2017) (0)
2 Ju l 1 99 5 Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H 2 at Pd ( 100 ) : Steering and Steric Effects (2008) (0)
Focus on Advances in Surface and Interface Science 2008 (2007) (0)
Photoemission from physisorbed xenon (1978) (0)
Report on Workshop Density-Functional Theory and Beyond with Numeric Atom-Centered Orbitals (2014) (0)
Low-temperature dehydrogenation catalysis of isophorone (C$_9$H$_{14}$O) on Pd(111) (2012) (0)
Considerations in the Stability of Ternary Oxide Alloys (2018) (0)
Basis set limit and systematic errors in local-orbital based all-electron DFT (2006) (0)
Understanding charge-transfer phenomena in a canonical electron donor-acceptor complex: Tetrathiafulvalene (TTF)-Tetracyanoquinodimethane (TCNQ) (2014) (0)
Quasiparticle Electronic Structure and Energetics of Point Defects on Semiconductor Surfaces (2003) (0)
Fe b 19 99 Improving the Efficiency of FP-LAPW Calculations (2000) (0)
Supplementary material : Thermodynamic equilibrium conditions in the growth of graphene films on SiC (2013) (0)
Importance of Space-Charge effects for the Concentration of Defects at Metal-Oxide Surfaces (2014) (0)
Kink Stability and the ``γ Phase" on the GaAs (001) Surface (2002) (0)
The Shape, Size, and Stability of InAs Quantum Dots on GaAs (100) (1996) (0)
Vibrational Dynamics of Filled Skutterudites (2016) (0)
Formation, properties, and function of vacancies in Si/Ge Clathrates: The importance of broken symmetries (2016) (0)
(Un)folding of a high-temperature stable polyalanine helix from first principles (2010) (0)
Electronic Transport Coefficients from First Principles (2018) (0)
Dependence of the band gap in the high-k dielectric HfO$_2$ on crystalline phase (2005) (0)
Density-functional Theory and Beyond for Donor-Acceptor Complexes: The Example of TTF/TCNQ (2012) (0)
Novel Materials Discovery from Big-Data Analytics (2018) (0)
Van der Waals interactions in complex materials: Beyond the pairwise approximation (2011) (0)
Toward Predictive Growth Simulations: MBE on GaAs(001) (2001) (0)
Three European Centers of Excellence in Computational Science (2016) (0)
Here to stay: Stability and structure of (6$\sqrt{3}\times$6$\sqrt{3}$)-R30$^\circ$ graphene on SiC(111) by all-electron DFT including van der Waals effects (2012) (0)
How van der Waals Interactions Influence Cohesive Properties of Non-Metallic Solids (2013) (0)
Optical excitation and electron relaxation at the Si (001) 2x1 surface: A combined approach of density functional and density matrix theory (2007) (0)
The influence of strain on the electronic and optical properties of InAs/GaAs quantum dots -- a tight-binding study (2004) (0)
Constrained Geometry Relaxations in Materials Science (2019) (0)
Electronic and vibrational properties of deep centers in semiconductors (1989) (0)
How van der Waals interactions affect alanine-based polypeptides (2011) (0)
Water Adsorption on Fe 3 O 4 ( 001 ) : A First Principles Study — • (2008) (0)
Defect pairing and magnetism in C or N-doped MgO and ZnO: a density-functional study (2010) (0)
The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search (2019) (0)
P-OGD15: Semi-empiric potentials for studying adsorption, diffusion and reac- tions on solid surfaces (2004) (0)
A process for producing chemical-assembled surfaces (1999) (0)
GW quasiparticle energy calculations for surfaces: the influence of polarization effects in a repeated-slab approach (2005) (0)
ResearchNitride Semiconductor Surface Structures , Surfactants and Diffusion at Cubic and Wurtzite (1999) (0)
Photo-induced modulation in the dipole moment of a donor-acceptor pair of organic molecules (2011) (0)
First-principles Investigation of Small Polarons in Metal Oxides (2018) (0)
The Role of As 2 in MBE Growth of GaAs (1998) (0)
Curvature effects on vacancies in nanotubes (2005) (0)
Theoretical NMR , IR / RAMAN calculations in sodium pravastatin : unraveling experimental results in drug carrier materials (2012) (0)
Walking and Talking in Berlin (2003) (0)
Free gold clusters in CO and O$_2$ atmosphere: an ab initio study (2011) (0)
Oxides -- a challenge for (theoretical) spectroscopy (2011) (0)
Atomic-Scale Modeling of Shape Stability-Regimes and Stacking in InAs/GaAs Quantum Dot Nanostructures (2006) (0)
Multi-Scale Modeling from First-Principles (2008) (0)
Theory of the Initial Growth Phase of Iron on GaAs (2000) (0)
82 57 v 1 2 4 A ug 1 99 8 Poisoning of Hydrogen Dissociation at Pd ( 100 ) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics (2008) (0)
Pressure Dependences of Transition Energies of the As Antisite and the Ga-Vacancy-As-Interstitital Pair Compared to Stable and Metastable EL2 (1993) (0)
Unraveling the (3 ×3)-SiC(1 1 1) reconstruction and its role as an interface structure (2014) (0)
Unified many-body approach to van der Waals interactions based on semi-local polarizability functional (2017) (0)
Workshop on Theoretical challenges : simulating materials out of equilibrium (2016) (0)
The relevance of sub-nanometer thin oxide films in the CO oxidation on Pd(100) (2005) (0)
Adsorption and diffusion of a Cl adatom on the GaAs „ 001 ...-c „ 8 Ã 2 ... z surface (2004) (0)
Strain Dependence of the Surface Diffusion Constant for Ag on Ag(111): A First Principle Calculation (1997) (0)
He scattering from metal surfaces (1997) (0)
Homoepitaxial Growth of Metals and the Role of Surfactants (1996) (0)
Simulation of Self-Organized Growth of Quantum Wires (1998) (0)
Structure and dynamics of Na adsorption on Al(100) (2002) (0)
A DFT-GGA based thermodynamic analysis of the secondary structure of proteins (2005) (0)
Analysis of core-valence linearization in $G_{\mathrm{0}}W_{\mathrm{0}}$ calculations (2007) (0)
Hydrogen adsorption at RuO2(110) (2003) (0)
First Principles Simulations of Ice Nucleation at Metal Surfaces (2005) (0)
Formation and function of vacancies in Si/Ge Clathrates: The importance of broken symmetries (2015) (0)
Stabilization of CH$_2$ on Ru(0001) by hydrogen co-adsorption (2015) (0)
Concentration of point defects at metal-oxide surfaces: case study of MgO (100) (2013) (0)
Angle-resolved photoemission of the oxygen overlayer on Ni,(001): Part 1 (Calculations) (1977) (0)
Charged and neutral oxygen vacancies at MgO surfaces under realistic temperature and pressure conditions (2012) (0)
Role of native defects and related complexes in absorption and luminescence of AlN (2012) (0)
Optimization of materials with time dependent density functional theory (2011) (0)
The Pd ( 100 ) – ð ffiffiffi 5 p ffiffiffi 5 p Þ R 27-O surface oxide revisited (2003) (0)
Assessing the graphene and SiC ( 1̄1̄1̄ ) interface : Surface equilibria and the ( 3 × 3 )-3 CSiC ( 1̄1̄1̄ ) reconstruction (2014) (0)
Tackling localized $d$-states: a systematic investigation by \textit{GW}@LDA+\textit{U} (2009) (0)
Origins of transparent conductivity in SnO$_{2}$ (2007) (0)
Why is a noble metal catalytically active? Role and nature of the O-Ag interaction (2002) (0)
Chemical bonding and lattice relaxations of deep-level defects (1985) (0)
First-principles calculations of the thermal expansion of metal surfaces (1998) (0)
High Temperature Thermal Conductivity from First Principles (2013) (0)
The formation of a Schottky barrier: Na on GaAs(110) (1994) (0)
The Chemical Nature of Atomic Oxygen Adsorbed on Rh(111) (1998) (0)
How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides (2014) (0)
Conformational hierarchies of weakly bonded systems: Accuracy of dispersion corrected DFT (2008) (0)
Exploring the GW Ground State-the Self-Consistent GW Approach Applied to Molecules (2014) (0)
The (3$\times$3)-SiC-($\bar{1}\bar{1}\bar{1}$) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search. (2019) (0)
Helical secondary structure of polyalanine peptides in vacuo: Ac-Ala$_n$-LysH$^+$ ($n$=5,10,15), experiment and theory (2009) (0)
Two-stage protecting groups for the synthesis of biopolymer (2002) (0)
The structure of Al ( 111 )-- K-( dx x \ i 3 ) R 30 ° determined by LEED : stable and metastable adsorption sites (2002) (0)
Accurate description of the bonding of C$_6$H$_6$ at noble metal surfaces, using a local exchange-correlation correction scheme (2008) (0)
Electronic Properties of Polarizable Systems with Self-Consistent Interatomic van der Waals Density Functional (2015) (0)
Size-effect surfactants for metal-on-metal growth: Sb on Ag(111) (1995) (0)
Calculated Surface Geometries, Photothresholds, and Schottky-Barrier Heights for Alkalis Adsorbed on GaAs(110) (1990) (0)
How Large are Cooperative Effects in Hydrogen Bonded Molecular Chains (2008) (0)
Ab-initio calculation of the initial- and final-state effects on core-level shifts at transition metal surfaces (1993) (0)
29p-T-4 Thermal expansion of the Be(0001)surface (1997) (0)
Kinetic Monte Carlo Simulation of Cu and Ag Homoepitaxy (2002) (0)
Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles (2018) (0)
How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala19-Lys + H+ Vs. Ac-Lys-Ala19 + H+ (2013) (0)
The decoupling of epitaxial graphene on SiC by hydrogen intercalation: an \textit{ab initio} study (2015) (0)
Parameter-free total-energy and force calculations for defects in semiconductors (1987) (0)
Ab-initio calculation of the effect of d-band occupation on the relaxation of transition metal surfaces (1991) (0)
Combining first principles and replica exchange for the structure of two large peptides: Ac-Ala 19 -LysH^+ vs. Ac-LysH^+-Ala 19 (2012) (0)
Theory of Catalytic Oxidation of CO at Ru (0001): High O Coverages (1997) (0)
Self-organized growth on V-grooved substrates (1999) (0)
Thermal Conductivities in Solids from First Principles: Accurate Computations and Rapid Estimates (2016) (0)
A 3 Ã A 3 ... R 30 : On-top versus substitutional adsorption for Rb and K (2003) (0)
Sub-Monolayer Water Adsorption on Alkaline Earth Metal Oxide Surfaces: A First-Principles Study (2014) (0)
When Seeing is Not Believing: The case of O on Ag(111) (2005) (0)
Van der Waals forces in solids: Challenges for density functionals (2010) (0)
Modeling of Real Life Catalysis from First Principles (2006) (0)
Clustering and correlations on GaAs-metal interface (1993) (0)
Electronic properties of strained bonds in amorphous silicon: The origin of the band‐tail states? (2008) (0)
Many-body dispersion meets non-local density functionals: A unified approach for van der Waals correlations (2015) (0)
Unraveling the (3$\times$3)-SiC($\bar{1} \bar{1} \bar{1}$) reconstruction and its role as an interface structure (2014) (0)
Ab-initio calculations for native point defects in GaAs (1988) (0)
Finding descriptors for material properties from billions of candidates via compressed sensing: accurate prediction of crystal structures and band gaps from only chemical composition (2017) (0)
Textbook adsorption at non-textbook adsorption sites: alkali atoms on alkali halide surfaces (2006) (0)
Gold clusters at finite temperature: influence of fluxionality on ligand adsorption (2011) (0)
Hydrogen adsorption on RuO2Ñ110Ö: Density-functional calculations (2004) (0)
Adsorbate phases of H on ZnO $(10 \overline{1}0)$ surface as a function of temperature and pressure from first principles (2017) (0)
Abstract Submitted for the MAR07 Meeting of The American Physical Society (2006) (0)
New mechanism for work-function tuning: ZnO surfaces modified by a strong organic electron acceptor (2012) (0)
Insight into water molecules bonding on 4d metal surfaces (2008) (0)
Topological Regions in a 'Map of Materials Properties' of Two-dimensional Materials (*) (2020) (0)
First-principles Evidence for Intermediate Hole Polarons in ZnO (2015) (0)
A Compressed Sensing Approach to Select Optimal Atom-Centered Basis Functions for DFT and Beyond (2016) (0)
Scrutinizing concepts in chemical kinetics: Sensitivity analysis and mean-field approximation (2007) (0)
Unraveling the α-γ phase transition in Ce from first principles (2012) (0)
Morphology of alloy catalysts in an oxidizing environment: Structure-sensitivity of ethylene epoxidation over Ag-Cu particles (2009) (0)
Obituary: Walter Kohn (1923-2016). (2016) (0)
Zincblende GaN (001) surfaces: Ga-stabilized structures and metallic bonding (1997) (0)
Towards an exact treatment of exchange and correlation in materials: Application to CO adsorption at tran\-sition-metal surfaces (2006) (0)
Angle-resolved photoemission of the oxygen overlayer on Ni(001): Part 2 (Experiments) (1977) (0)
Tight-Binding Simulationen von InAs/GaAs Quantenpunkten (2008) (0)
Single-electron excitations of molecules and solids -- reliability and robustness of density-functional theory and \textit{GW} calculations (2012) (0)
Exact-exchange based quasiparticle energy calculations applied to (transition) metal nitrides: ScN, InN and more (2007) (0)
Density-Functional Theory Applied to Rare Earth Metals: Approaches Based on the Random-Phase Approximation (2013) (0)
The role of vdW interactions for the cohesive properties of the coinage metals (2010) (0)
Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures (2014) (0)
The Influence of Structural Relaxation on the Valence-Band Offset at Semiconductor-Semiconductor Interfaces (1990) (0)
Formation of 1D adsorbed water structures on CaO(001) (2015) (0)
Efficient description of point defects within a supercell formalism (2002) (0)
Density-functional theory study of the Co$_2$MnSi/MgO interface (2009) (0)
Adsorption of organic molecules at metal and metal-oxide surfaces: Theoretical challenges, concepts, and insights (2013) (0)
Exact-Exchange-Based Quasiparticle Calculations of II-VI Compounds (2004) (0)
Phase Diagrams of Titanium Clusters in a Reactive Oxygen Atmosphere: A Replica-Exchange Grand-Canonical Ab Initio Molecular-Dynamics Study (2018) (0)
Alloy surface segregation in reactive environments via density functional theory and atomistic thermodyanamics (2005) (0)
The As_Ga-As_i pair in GaAs, the arsenic antisite and the properties of EL2 (1989) (0)
Microscopic processes behind metal homoepitaxy (1997) (0)
Size , charge , and isomer specific vibrational spectroscopy of metal clusters (2005) (0)
Ab initio Molecular Dynamics Study of D_2 Desorption from Si(100) (1996) (0)
Theory of defect metastabilities in III-V compounds (1992) (0)
Interstitial Mn in Si: half-metallic heterostructures studied by density-functional theory (2007) (0)
The strong influence of configurations of graphane islands to electronic properties of graphene/graphane mixing structure (2011) (0)
Chemical Binding, Stability and Semiconductors (1989) (0)
Formation of islands of substitutional Li defects on the MgO (001) surface (2010) (0)
Predicting and Understanding Quantum Spin Hall Insulators with the Help of Compressed Sensing/SISSO. (2018) (0)
Oxygen adsorption structures on Ag(111) (2009) (0)
60 90 09 v 1 2 5 Se p 19 96 Steering and isotope effects in the dissociative adsorption of H / Pd ( 100 ) (1996) (0)
Modeling Electrocatalysis -- Electro-oxidation of Pt(111) (2006) (0)
Optimized growth procedure for self-organized InAs quantum dots (2001) (0)
Abstract Submitted for the MAR17 Meeting of The American Physical Society A new DFT approach to model small polarons in oxides with proper account for long-range polarization1 SEBASTIAN KOKOTT, (2017) (0)
Homoepitaxial growth of metals -- basic mechanisms (1996) (0)
The role of data and artiﬁcial intelligence (2019) (0)
Subgroup Discovery for Finding Interpretable Local Patterns in Data from Materials-Science (2018) (0)
Importance of many-body dispersion and temperature effects on gas-phase gold cluster (meta)stability (2017) (0)
Density Functional Theory in Surface Science and Heterogeneous (2006) (0)
Analysis of Metallic Conduction at the Interface of TTF and TCNQ Crystals (2011) (0)
A conventional, massively parallel eigensolver for electronic structure theory (2011) (0)
Ab initio study of half-metal to metal transition in magnetite (2004) (0)
Unified description of ground and excited states of finite systems: the self-consistent \textit{GW} approach (2012) (0)
Role of van der Waals interactions for the intrinsic stability of polyalanine helices (2009) (0)
New Concepts , Methods , and Techniques TH 1 Beyond the Random-Phase Approximation for Correlation (2011) (0)
First-principles calculations of thermodynamic potentials of perfect-crystal semiconductors and for defects in semiconductors (1990) (0)
Benzene and Its Derivatives Adsorbed on Metal Surfaces: A Bag Full of Surprises (2014) (0)
Surfaces and growth of group-III nitrides (1999) (0)
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects (2019) (0)
A quantum chemistry roadmap towards highly accurate adsorption energies at ionic surfaces (2008) (0)
Formation of localized excitons and the breaking of chemical bonds at III-V (110) surfaces (1995) (0)
Anisotropic diffusion of In adatoms on pseudomorphic In x Ga 1 À x As films : First-principles total energy calculations (2004) (0)
F eb 2 01 9 Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations (2019) (0)
DFT-LDA calculations ofsurface core-level shifts for Si(001), Ge(001), and Ge on Si(001) (2x1) surfaces (1992) (0)
Efficient Oscillator-Based Approach for Polarizability and van der Waals Interactions (2013) (0)
Stoichiometry, Structure, and Electronic Properties of Fe_2O 3 (Hematite) (0001) (1998) (0)
Half-metallicity at the (001) surface of Co$_2$MnSi and magnetic properties of thin Co$_2$MnSi films on Si(001) (2005) (0)
Theoretical evidence of a mixed adsorption mode of water on Fe3O4(001) (2009) (0)
Electronic structure of metals/adsorbatesElectronic structure of (√3 × √3)R30°Na and -K on Al(111): comparison of “normal” and substitutional adsorption sites (1993) (0)
Role of nitrogen vacancies and related complexes in compensation and luminescence of Mg-doped GaN (2011) (0)
Hydrogen-bond strength and cooperative interaction in finite and infinite alpha-helices (2001) (0)
Towards Catalysis by Gold Clusters: reaction cycles and poisons (2012) (0)
Quantum Theory of Dissociative Chemisorption on Metal (2001) (0)
Atomic structure of the GaAs(001)-$c(4\times4)$ surface (2005) (0)
Insightful crystal-structure classification using deep learning (2018) (0)
The structure of Al(111)-K-(sqrt 3 x sqrt 3) R30° determined by LEED: stable and metastable adsorption sites (1993) (0)
Calculations of Energy and Angle Resolved Photoemission from Oxygen Adsorbed on Nickel (100) in the p (2x2) Structure (1976) (0)
A Primer to NOMAD (2017) (0)
Spin- and Angle-Resolved UPS spectrum calculation for ferromagnetic Nickel (1994) (0)
molecular dynamics study of the gallium vacancy diffusion in GaAs (1996) (0)
Interpretable Machine Learning for Materials Design (2021) (0)
Adsorption of Xe atoms on metal surfaces: surprising results and understanding - a DFT study (2001) (0)
High-throughput screening of transparent conducting oxides (2017) (0)
Strain effect in group-III nitride semiconductors and their alloys (2009) (0)
Charge transfer from first principles: self-consistent GW applied to donor-acceptor systems (2015) (0)
Method and apparatus for integrated synthesis and analyte determination on a support (2001) (0)
Finite size effect on hydrogen bond cooperativity in (Ala)$_n$ polypeptides: A DFT study using numeric atom-centered orbitals (2007) (0)

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