Johannes Karwounopoulos (J Kästner, Johannes Kästner)

ORCID

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 57

Top Venues

Physical chemistry chemical physics : PCCP

Journal of chemical theory and computation

The journal of physical chemistry. A

Chemistry (Weinheim an der Bergstrasse, Germany)

University of Stuttgart

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Stuttgart Nov 01 2008

Germany

Professor :: Institute for Theoretical Chemistry

Publications

S V Klostermann, J Kappler, Alexander Waigum, Michael R Buchmeiser, Andreas Köhn, Johannes Karwounopoulos
The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium-sulfur batteries using a carbonate electrolyte: a computational study. Physical chemistry chemical physics : PCCP 26 (13) (2024)
Lars Grunenberg, Christopher Keßler, Tiong Wei Teh, Robin Schuldt, Fabian Heck, Johannes Karwounopoulos, Joachim Groß, Niels Hansen, Bettina V Lotsch
Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. ACS nano 18 (25) (2024)
Lars Grunenberg, Christopher Keßler, Tiong Wei Teh, Robin Schuldt, Fabian Heck, Johannes Karwounopoulos, Joachim Groß, Niels Hansen, Bettina V Lotsch
Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. ACS nano (2024)
Fabian Zills, Moritz René Schäfer, Samuel Tovey, Johannes Karwounopoulos, Christian Holm
Machine learning-driven investigation of the structure and dynamics of the BMIM-BF 4 room temperature ionic liquid. Faraday discussions (2024)
Giulia M Bovolenta, Gabriela Silva-Vera, Stefano Bovino, Germán Molpeceres, Johannes Karwounopoulos, Stefan Vogt-Geisse
In-depth exploration of catalytic sites on amorphous solid water: I. The astrosynthesis of aminomethanol. Physical chemistry chemical physics : PCCP 26 (27) (2024)
Fabian Zills, Moritz René Schäfer, Nico Segreto, Johannes Karwounopoulos, Christian Holm, Samuel Tovey
Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly. The journal of physical chemistry. B 128 (15) (2024)
S V Klostermann, J Kappler, Alexander Waigum, Michael R Buchmeiser, Andreas Köhn, Johannes Karwounopoulos
The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium-sulfur batteries using a carbonate electrolyte: a computational study. Physical chemistry chemical physics : PCCP (2024)
Lars Grunenberg, Christopher Keßler, Tiong Wei Teh, Robin Schuldt, Fabian Heck, Johannes Karwounopoulos, Joachim Groß, Niels Hansen, Bettina V Lotsch
Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. ACS nano 18 (25) (2024)
Patrick Probst, Jonas Groos, Dongren Wang, Alexander Beck, Katrin Gugeler, Johannes Karwounopoulos, Wolfgang Frey, Michael R Buchmeiser
Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes. Journal of the American Chemical Society 146 (12) (2024)
Fabian Zills, Moritz René Schäfer, Nico Segreto, Johannes Karwounopoulos, Christian Holm, Samuel Tovey
Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly. The journal of physical chemistry. B (2024)
Giulia M Bovolenta, Gabriela Silva-Vera, Stefano Bovino, Germán Molpeceres, Johannes Karwounopoulos, Stefan Vogt-Geisse
In-depth exploration of catalytic sites on amorphous solid water: I. The astrosynthesis of aminomethanol. Physical chemistry chemical physics : PCCP (2024)
Patrick Probst, Jonas Groos, Dongren Wang, Alexander Beck, Katrin Gugeler, Johannes Karwounopoulos, Wolfgang Frey, Michael R Buchmeiser
Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes. Journal of the American Chemical Society (2024)
Lars Grunenberg, Christopher Keßler, Tiong Wei Teh, Robin Schuldt, Fabian Heck, Johannes Karwounopoulos, Joachim Groß, Niels Hansen, Bettina V Lotsch
Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. ACS nano 18 (25) (2024)
Viktor Zaverkin, David Holzmüller, Luca Bonfirraro, Johannes Karwounopoulos
Transfer learning for chemically accurate interatomic neural network potentials. Physical chemistry chemical physics : PCCP 25 (7) (2023)
Marc Schnierle, Sina Klostermann, Elif Kaya, Zheng Li, Daniel Dittmann, Carolin Rieg, Deven P Estes, Johannes Karwounopoulos, Mark R Ringenberg, Michael Dyballa
How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu I (dppf) Complexes─A Solid-State NMR Study. Inorganic chemistry (2023)
Viktor Zaverkin, David Holzmüller, Luca Bonfirraro, Johannes Karwounopoulos
Transfer learning for chemically accurate interatomic neural network potentials. Physical chemistry chemical physics : PCCP 25 (7) (2023)
Moritz Schneider, Daniel Born, Johannes Karwounopoulos, Guntram Rauhut
Positioning of grid points for spanning potential energy surfaces-How much effort is really needed? The Journal of chemical physics 158 (14) (2023)
Marc Schnierle, Sina Klostermann, Elif Kaya, Zheng Li, Daniel Dittmann, Carolin Rieg, Deven P Estes, Johannes Karwounopoulos, Mark R Ringenberg, Michael Dyballa
How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu I (dppf) Complexes─A Solid-State NMR Study. Inorganic chemistry 62 (19) (2023)
Viktor Zaverkin, David Holzmüller, Luca Bonfirraro, Johannes Karwounopoulos
Transfer learning for chemically accurate interatomic neural network potentials. Physical chemistry chemical physics : PCCP (2023)
Brian C Ferrari, Germán Molpeceres, Johannes Karwounopoulos, Yuri Aikawa, Marc van Hemert, Jörg Meyer, Thanja Lamberts
Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices. ACS earth & space chemistry 7 (7) (2023)
Ricardo Rodrigues Oliveira, Germán Molpeceres, Ricardo Montserrat, Felipe Fantuzzi, Alexandre B Rocha, Johannes Karwounopoulos
Gas-phase C 60 H n + q ( n = 0-4, q = 0,1) fullerenes and fulleranes: spectroscopic simulations shed light on cosmic molecular structures. Physical chemistry chemical physics : PCCP (2023)
Patrick Stender, Baptiste Gault, Tim M Schwarz, Eric V Woods, Se-Ho Kim, Jonas Ott, Leigh T Stephenson, Guido Schmitz, Christoph Freysoldt, Johannes Karwounopoulos, Ayman A El-Zoka
Status and Direction of Atom Probe Analysis of Frozen Liquids. Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada (2022)
Christopher N Shingledecker, Tahamida Banu, Yi Kang, Hongji Wei, Joseph Wandishin, Garrett Nobis, Virginia Jarvis, Faith Quinn, Grace Quinn, Germán Molpeceres, Michael C McCarthy, Brett A McGuire, Johannes Karwounopoulos
Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H 2 CCS and CH 3 CH 2 SH. The journal of physical chemistry. A 126 (32) (2022)
Philipp Ehni, Soeren M Bauch, Patrick M Becker, Wolfgang Frey, Anna Zens, Johannes Karwounopoulos, Yann Molard, Sabine Laschat
Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units. Physical chemistry chemical physics : PCCP 24 (36) (2022)
Nico Segreto, Tim M Schwarz, Carolin A Dietrich, Patrick Stender, Robin Schuldt, Guido Schmitz, Johannes Karwounopoulos
Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields. The journal of physical chemistry. A 126 (33) (2022)
Marvin Titze, Juliane Heitkämper, Thorsten Junge, Johannes Karwounopoulos, René Peters
Highly Active Cooperative Lewis Acid-Ammonium Salt Catalyst for the Enantioselective Hydroboration of Ketones. Angewandte Chemie (International ed. in English) 60 (10) (2021)
Manuel Kirchhof, Karina Abitaev, Abdulwahab Abouhaileh, Katrin Gugeler, Wolfgang Frey, Anna Zens, Johannes Karwounopoulos, Thomas Sottmann, Sabine Laschat
Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (68) (2021)
Germán Molpeceres, Johannes Karwounopoulos, Gleb Fedoseev, Danna Qasim, Richard Schömig, Harold Linnartz, Thanja Lamberts
Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO. The journal of physical chemistry letters 12 (44) (2021)
Viktor Zaverkin, David Holzmüller, Ingo Steinwart, Johannes Karwounopoulos
Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments. Journal of chemical theory and computation 17 (10) (2021)
Viktor Zaverkin, Julia Netz, Fabian Zills, Andreas Köhn, Johannes Karwounopoulos
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments. Journal of chemical theory and computation (2021)
Sebastián Miranda-Rojas, Kevin Blanco-Esperguez, Iñaki Tuñón, Johannes Karwounopoulos, Fernando Mendizábal
Exploration of the Activation Mechanism of the Epigenetic Regulator MLL3: A QM/MM Study. Biomolecules 11 (7) (2021)
Sebastian T Emmerling, Robin Schuldt, Sebastian Bette, Liang Yao, Robert E Dinnebier, Johannes Karwounopoulos, Bettina V Lotsch
Interlayer Interactions as Design Tool for Large-Pore COFs. Journal of the American Chemical Society 143 (38) (2021)
Daniel Born, Johannes Karwounopoulos
Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches. Journal of chemical theory and computation 17 (9) (2021)
V Zaverkin, Johannes Karwounopoulos
Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials. Journal of chemical theory and computation 16 (8) (2020)
Alexander Denzel, Johannes Karwounopoulos
Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression. Journal of chemical theory and computation 16 (8) (2020)
Carolin A Dietrich, Robin Schuldt, Daniel Born, Helena Solodenko, Guido Schmitz, Johannes Karwounopoulos
Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT. The journal of physical chemistry. A 124 (41) (2020)
April M Cooper, Johannes Karwounopoulos
Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2 Shed Light on the Deuteration of Methanol in Space. The journal of physical chemistry. A 123 (42) (2019)
Robin Schuldt, Johannes Karwounopoulos, Stefan Naumann
Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design. The Journal of organic chemistry 84 (4) (2019)
Daniel Brodbeck, Sonia Álvarez-Barcia, Jan Meisner, Florian Broghammer, Julian Klepp, Delphine Garnier, Wolfgang Frey, Johannes Karwounopoulos, René Peters
Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (6) (2019)
Alexander Denzel, Bernard Haasdonk, Johannes Karwounopoulos
Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search. The journal of physical chemistry. A 123 (44) (2019)
Jan Meisner, Philipp P Hallmen, Johannes Karwounopoulos, Guntram Rauhut
Vibrational analysis of methyl cation-Rare gas atom complexes: CH3 +-Rg (Rg = He, Ne, Ar, Kr). The Journal of chemical physics 150 (8) (2019)
Sean R McConnell, Andreas Löhle, Johannes Karwounopoulos
Rate constants from instanton theory via a microcanonical approach. The Journal of chemical physics 146 (7) (2018)
Thanja Lamberts, Pradipta Kumar Samanta, Andreas Köhn, Johannes Karwounopoulos
Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH. Physical chemistry chemical physics : PCCP 18 (48) (2018)
Alexander Denzel, Johannes Karwounopoulos
Gaussian Process Regression for Transition State Search. Journal of chemical theory and computation 14 (11) (2018)
Lei Song, Johannes Karwounopoulos
Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations. Physical chemistry chemical physics : PCCP 18 (42) (2018)
Jan Meisner, Johannes Karwounopoulos, Patrick Walther, Stefan Naumann
The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights. Molecules (Basel, Switzerland) 23 (2) (2018)
Jan Meisner, Johannes Karwounopoulos
Dual-Level Approach to Instanton Theory. Journal of chemical theory and computation 14 (4) (2018)
Andreas Löhle, Johannes Karwounopoulos
Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble. Journal of chemical theory and computation 14 (11) (2018)
Jan Meisner, Max N Markmeyer, Matthias U Bohner, Johannes Karwounopoulos
Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory. Physical chemistry chemical physics : PCCP 19 (34) (2018)
Johannes E M N Klein, Gerald Knizia, Laura Nunes Dos Santos Comprido, Johannes Karwounopoulos, A Stephen K Hashmi
C(sp3 )-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process? Chemistry (Weinheim an der Bergstrasse, Germany) 23 (63) (2017)
Daniel Brodbeck, Florian Broghammer, Jan Meisner, Julian Klepp, Delphine Garnier, Wolfgang Frey, Johannes Karwounopoulos, René Peters
An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes. Angewandte Chemie (International ed. in English) 56 (14) (2017)
Thanja Lamberts, Johannes Karwounopoulos
Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium. The journal of physical chemistry. A 121 (51) (2017)
Sonia Álvarez-Barcia, Johannes Karwounopoulos
Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations. The journal of physical chemistry. B 121 (21) (2017)
Subhendu Roy, Johannes Karwounopoulos
Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (37) (2017)
Sean R McConnell, Johannes Karwounopoulos
Instanton rate constant calculations close to and above the crossover temperature. Journal of computational chemistry 38 (30) (2017)
Laura Nunes Dos Santos Comprido, Johannes E M N Klein, Gerald Knizia, Johannes Karwounopoulos, A Stephen K Hashmi
On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (45) (2017)
Jan Meisner, Johannes Karwounopoulos
Atom Tunneling in Chemistry. Angewandte Chemie (International ed. in English) 55 (18) (2016)
Subhendu Roy, Johannes Karwounopoulos
Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations. Angewandte Chemie (International ed. in English) 55 (3) (2015)

Johannes Karwounopoulos.css-eqlu8i{font-size:small;padding-left:4px;} (J Kästner, Johannes Kästner)

Publication Activity (10 Years)

Top Topics

Top Venues

Johannes Karwounopoulos (J Kästner, Johannes Kästner)