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List of works by Andreas Heyden

A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications

scientific article published on 30 January 2020

A Reaction Mechanism for the Nitrous Oxide Decomposition on Binuclear Oxygen Bridged Iron Sites in Fe-ZSM-5

article published in 2007

A growing string method for determining transition states: comparison to the nudged elastic band and string methods

scientific article

Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations.

scientific article published on 9 February 2007

Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites.

scientific article published in November 2014

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Bestimmung des aktiven Zentrums und der Reaktionspfade bei der Dissoziation von N2O in Fe-ZSM-5

Comprehensive DFT Study of Nitrous Oxide Decomposition over Fe-ZSM-5

Comprehensive DFT study of nitrous oxide decomposition over Fe-ZSM-5.

scientific article published in February 2005

Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations.

scientific article published in February 2008

Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method

scientific article published in December 2005

Electronic Properties of Bimetallic Metal-Organic Frameworks (MOFs): Tailoring the Density of Electronic States through MOF Modularity.

scientific article

Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces

scientific article published on 01 August 2014

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster model study.

scientific article published in October 2010

Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: a comprehensive DFT study

scientific article published in August 2006

Theoretical investigation of H2 oxidation on the Sr2Fe(1.5)Mo(0.5)O6 (001) perovskite surface under anodic solid oxide fuel cell conditions.

scientific article published on 30 May 2014

Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding

scientific article published on 01 May 2008

Upcycling Single-Use Polyethylene into High-Quality Liquid Products

scientific article published on 23 October 2019

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