about
Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles.Benchmark tests and spin adaptation for the particle-particle random phase approximation.Quantification of "fuzzy" chemical concepts: a computational perspective.Molecular adsorption at Pt(111). How accurate are DFT functionals?Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.Layer-dependent electrocatalysis of MoS2 for hydrogen evolution.A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers.Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models.Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces".Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics.Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?How strained are carbomeric-cycloalkanes?A Force Field for Water over Pt(111): Development, Assessment and Comparison.How do electron localization functions describe π-electron delocalization?Tetrazine-Based Ligand Transformation Driving Metal–Metal Bond and Mixed-Valence HgI/HgIIShining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap VariationsBranched Alkanes Have Contrasting StabilitiesOvercoming systematic DFT errors for hydrocarbon reaction energiesRole of π-acceptor effects in controlling the lability of novel monofunctional Pt(II) and Pd(II) complexes: crystal structure of [Pt(tripyridinedimethane)Cl]ClA generalized-gradient approximation exchange hole model for dispersion coefficientsDispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methodsA density dependent dispersion correctionThe norbornene mystery revealedπ-Depletion as a criterion to predict π-stacking abilityA ratiometric fluorescence sensor for caffeineFluorescence sensing of caffeine in water with polysulfonated pyrenesHow are small endohedral silicon clusters stabilized?Direct assessment of electron delocalization using NMR chemical shiftsModeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are KeyComprehensive Benchmarking of a Density-Dependent Dispersion CorrectionUnified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional TheoryA System-Dependent Density-Based Dispersion CorrectionImpacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approachesCan microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interfaceTwo-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarizationImplicit self-consistent electrolyte model in plane-wave density-functional theoryParameter-free coordination numbers for solutions and interfacesTheory and experiments join forces to characterize the electrocatalytic interfaceEnergy Decomposition Analysis for Metal Surface-Adsorbate Interactions by Block Localized Wave Functions
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Stephan N Steinmann
@ast
Stephan N Steinmann
@en
Stephan N Steinmann
@es
Stephan N Steinmann
@nl
Stephan N Steinmann
@sl
type
label
Stephan N Steinmann
@ast
Stephan N Steinmann
@en
Stephan N Steinmann
@es
Stephan N Steinmann
@nl
Stephan N Steinmann
@sl
prefLabel
Stephan N Steinmann
@ast
Stephan N Steinmann
@en
Stephan N Steinmann
@es
Stephan N Steinmann
@nl
Stephan N Steinmann
@sl
P1053
P-1508-2016
P106
P21
P31
P3829
P4450
stephan-n-steinmann
P496
0000-0002-2777-356X
P569
2000-01-01T00:00:00Z