Publications of Matthias Stein

Joshi, M. & Stein, M.Electrocatalytic Hydrogen Production Using Transition Metal−based Molecular CatalystsPresented at: Bunsen-Tagung 2023 - Physical Chemistry of the Energy Transition / 122nd Annual Conference of the German Bunsen Society for Physical ChemistryBerlin, Germany, June 5, 2023.

Kumar, R. & Stein, M.Oxidizing Ni or Fe in the Glutamate Coordinated O2-Tolerant (NiFe)-Hydrogenase: Broken-Symmetry DFT ExplorationPresented at: 6th Quantum Bio-Inorganic Chemistry ConferenceWarsaw, Poland, August 29, 2023.

Stein, M.Bio-inspired Catalysis and TherapeuticsPresented at: 6th Quantum Bio-Inorganic Chemistry ConferenceWarsaw, Poland, August 29, 2023.

Ilter, M., Schulze-Niemand, E., Naumann, M., & Stein, M.Conformational Transitions in the Catalytic Cycle of Cezanne-1Presented at: 17th German Conference on Cheminformatics and EuroSAMPL Satellite WorkshopGarmisch-Partenkirchen, Germany, May 8, 2022.

Jameel, F. & Stein, M.The multitude of roles of solvent in homogeneous catalysisPresented at: ACS Fall MeetingChicago, IL, USA, August 21, 2022.

Stein, M.Screening, identification and targeting of active moleculesPresented at: First annual meeting of ProteoCureLjubljana, Slovenia, May 17, 2022.

Stein, M., Boz, E., & Heimsaat, M.Non-Covalent Interactions in Molecular Receptors and CrystalsPresented at: Bunsen-Tagung 2022 - Understanding Dispersion Interactions in Molecular ChemistryGiessen, Germany, September 7, 2022.

Stein, M., Boz, E., & Yalçin-Özkat, G.Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space SamplingPresented at: 17th German Conference on Cheminformatics and EuroSAMPL Satellite WorkshopGarmisch-Partenkirchen, Germany, May 8, 2022.

Stein, M. & Boz, E.QM calculated free energies of binding of macromolecular ligand-receptor complexesPresented at: ACS Spring Meeting 2021virtual, April 5, 2021.

Stein, M. & Melnikov, S.The Liquid Structure and Dynamics of CO2 Sequestration in Aqueous Alkanolamine SolutionsPresented at: 4th Indo-German workshop on “Advances in Materials, Reactions & Separation Processes”Berlin, Germany, February 24, 2020.

Kweyu, C. M., Feng, L., Stein, M., & Benner, P.Fast solution of the Poisson-Boltzmann equation by the reduced basis method and range-separated canonical tensor formatPresented at: YCOPE 2019 - 1st International Young Professionals Conference on Process EngineeringMagdeburg, Germany, March 18, 2019.

Stein, M.Electrostatics of molecular interactionsPresented at: School on molecular computational biochemistry at Krakow, Poland, March 11, 2019.

Stein, M.The rate and routes of electron transfer in an enzymatic fuel cellPresented at: ICH2019 - 12th International Conference on HydrogenasesLisbon, Portugal, March 31, 2019.

Stein, M. & Melnikov, S.The Liquid Structure and Dynamics of CO2 Sequestration in Aqueous Alkanolamine SolutionsPresented at: Bunsentagung 2019 - 118th Genaral Assembly of the German Bunsen Society for Physical ChemistryJena, Germany, May 30, 2019.

Stein, M.The rates and routes of electron transfer in an enzymatic fuel cellPresented at: International Conference on Catalysis and Surface Chemistry 2018Kraków, Poland, March 18, 2018.

Stein, M.Enzymatic Spin StatesPresented at: ECOSTBio Action WorkshopErkner, Germany, April 9, 2018.

Kweyu, C. M., Feng, L., Stein, M., & Benner, P.Reduced basis method for Poisson-Boltzmann equationPresented at: 3rd Workshop on Model Reduction of Complex Dynamical Systems (MODRED 2017)Odense, Denmark, January 11, 2017.

Schulze, E. & Stein, M.Conformational dynamics of glycoproteinsPresented at: 31st Molecular Modeling Workshop 2017Erlangen, Germany, March 27, 2017.

Schulze, E. & Stein, M.Molecular Dynamics and Markov State Modelling of OL93 N-Glycosylated ProteinsPresented at: 19th EUROCARB: European Carbohydrate SymposiumBarcelona, Spain, July 2, 2017.

Stein, M.Hydrogen conversion in [NiFe]-enzymes and bio-inspired complexesPresented at: WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational ChemistsMunich, Germany, August 27, 2017.