P1346
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference DataStructure Determination of Isolated Metal Clusters via Far-Infrared SpectroscopyHow cations change peptide structure.Obituary: Walter Kohn (1923-2016).Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length.Insight into organic reactions from the direct random phase approximation and its corrections.Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNEReproducibility in density functional theory calculations of solids.CO oxidation as a prototypical reaction for heterogeneous processes.Computational materials: Open data settled in materials theory.GW100: Benchmarking G0W0 for Molecular Systems.On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies.Native like helices in a specially designed β peptide in the gas phase.Modeling adsorption and reactions of organic molecules at metal surfaces.Correction to Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE.Controlling crystal phases in GaAs nanowires grown by Au-assisted molecular beam epitaxy.Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+).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.Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?Accurate and efficient method for many-body van der Waals interactions.Hydrogen bonds and van der waals forces in ice at ambient and high pressures.Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids.Role of subsurface oxygen in oxide formation at transition metal surfaces.Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory.Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation.Big data of materials science: critical role of the descriptor.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.Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx.Van der Waals interactions in ionic and semiconductor solids.Localized and itinerant states in lanthanide oxides united by GW @ LDA+U.Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloys.Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: a density-functional theory study.Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking.Space-charge transfer in hybrid inorganic-organic systems.Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010).Thermodynamic equilibrium conditions of graphene films on SiC.Concentration of vacancies at metal-oxide surfaces: case study of MgO(100).Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems.Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.
P50
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P50
description
Duits natuurkundige
@nl
German physicist
@en
German physicist
@en-ca
German physicist
@en-gb
Saksamaa füüsik
@et
deutscher theoretischer Festkörperphysiker
@de
fisiceoir Gearmánach
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fizician german
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fizikan gjerman
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físic alemany
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name
Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
@en
Matthias Scheffler
@es
Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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type
label
Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
@es
Matthias Scheffler
@fr
Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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prefLabel
Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
@en
Matthias Scheffler
@es
Matthias Scheffler
@fr
Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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Matthias Scheffler
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