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List of works by Stephan N Steinmann

A Force Field for Water over Pt(111): Development, Assessment and Comparison.

scientific article published on 16 April 2018

A System-Dependent Density-Based Dispersion Correction

scientific article published on 11 June 2010

A density dependent dispersion correction

scientific article published on 01 January 2011

A generalized-gradient approximation exchange hole model for dispersion coefficients

scientific article published on 01 January 2011

A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers.

scientific article published in August 2017

A ratiometric fluorescence sensor for caffeine

scientific article published on 09 August 2012

Benchmark tests and spin adaptation for the particle-particle random phase approximation.

scientific article

Branched Alkanes Have Contrasting Stabilities

scientific article published on 01 July 2010

Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interface

scientific article published on 01 March 2019

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

scientific article published on 18 October 2011

Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation

scientific article published on 12 August 2020

Direct assessment of electron delocalization using NMR chemical shifts

scientific article published on 01 January 2009

Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods

scientific article published on 10 May 2011

DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

scientific article published in 2021

Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.

scientific article

Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions by Block Localized Wave Functions

scientific article published on 07 December 2018

Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles.

scientific article

Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics.

scientific article published on 16 October 2012

Fluorescence sensing of caffeine in water with polysulfonated pyrenes

scientific article published on 26 August 2011

How are small endohedral silicon clusters stabilized?

scientific article published on 12 September 2012

How do electron localization functions describe π-electron delocalization?

scientific article published on 9 June 2011

How strained are carbomeric-cycloalkanes?

scientific article published in June 2010

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

scientific article published on 07 May 2015

Implicit self-consistent electrolyte model in plane-wave density-functional theory

scientific article published on 01 December 2019

Layer-dependent electrocatalysis of MoS2 for hydrogen evolution.

scientific article published on 16 January 2014

Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key

scientific article published on 10 June 2015

Molecular adsorption at Pt(111). How accurate are DFT functionals?

scientific article

Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces".

scientific article published on 4 July 2017

Overcoming systematic DFT errors for hydrocarbon reaction energies

Parameter-free coordination numbers for solutions and interfaces

scientific article published on 01 January 2020

Quantification of "fuzzy" chemical concepts: a computational perspective

scientific article published on June 2012

Role of π-acceptor effects in controlling the lability of novel monofunctional Pt(II) and Pd(II) complexes: crystal structure of [Pt(tripyridinedimethane)Cl]Cl

scientific article published on 20 January 2012

Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models.

scientific article published on 14 November 2016

Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4

scientific article published on 05 October 2020

Tetrazine-Based Ligand Transformation Driving Metal–Metal Bond and Mixed-Valence HgI/HgII

scientific article published on 30 August 2018

The norbornene mystery revealed

scientific article published on 24 June 2010

Theory and experiments join forces to characterize the electrocatalytic interface

scientific article published on 28 March 2019

Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis

scientific article published in 2019

Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

scientific article published on 01 April 2020

Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory

scientific article published on 01 November 2009

Water adlayers on noble metal surfaces: Insights from energy decomposition analysis

scientific article published on 01 August 2020

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

scientific article published on 6 April 2012

π-Depletion as a criterion to predict π-stacking ability

scientific article published on 08 August 2012

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