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1Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes
S. Haid, and J. Kästner. Dataset, (2025)Related to: Koushani Kundu, Severin Haid, Moritz R. Schäfer, Wolfgang Frey, Johannes Kästner and Michael R. Buchmeiser. Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes. ACS Catalysis 2025 15 (2) 738-747. doi: 10.1021/acscatal.4c07610.
7 months ago by @unibiblio
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1Replication Data of Kästner group for: "Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism"
K. Gugeler, and J. Kästner. Dataset, (2024)Related to: Yannick Stöckl, Katrin Gugeler, Celine M. Holzwarth, Wolfgang Frey, Sascha Wegner, Birgit Claasen, Anna Zens, Dietrich Gudat, Christian P. Sindlinger, Johannes Kästner, and Sabine Laschat. Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism. Organometallics 2024 43 (3), 330-340. doi: 10.1021/acs.organomet.3c00472.
9 months ago by @unibiblio
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4ZnTrack : Data as Code
F. Zills, M. Schäfer, S. Tovey, J. Kästner, and C. Holm. Preprint, (2024)
7 months ago by @unibiblio
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2Machine Learning-Driven Investigation of the Structure and Dynamics of the BMIM-BF4 Room Temperature Ionic Liquid
F. Zills, M. Schäfer, S. Tovey, J. Kästner, and C. Holm. Faraday discussions, (2024)
7 months ago by @unibiblio
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1The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium-sulfur batteries using a carbonate electrolyte: a computational study
S. Klostermann, J. Kappler, A. Waigum, M. Buchmeiser, A. Köhn, and J. Kästner. Physical chemistry, chemical physics, 26 (13): 9998-10007 (2024)
11 months ago by @unibiblio
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1In-depth exploration of catalytic sites on amorphous solid water : I. The astrosynthesis of aminomethanol
G. Bovolenta, G. Silva-Vera, S. Bovino, G. Molpeceres, J. Kästner, and S. Vogt-Geisse. Physical chemistry, chemical physics, 26 (27): 18692-18706 (2024)
9 months ago by @unibiblio
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1Dinitrogen Activation within Frustrated Lewis Pairs Is Promoted by Adding External Electric Fields
S. Jain, D. Danovich, and S. Shaik. The journal of physical chemistry. A, Molecules, clusters, and aerosols, 128 (23): 4595–4604 (2024)
9 months ago by @unibiblio
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1Tethering chiral Rh diene complexes inside mesoporous solids : experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis
M. Kirchhof, K. Gugeler, A. Beurer, F. Fischer, D. Batman, S. Bauch, S. Kolin, E. Nicholas, R. Schoch, C. Vogler and 10 other author(s). Catalysis science & technology, 13 (12): 3709-3724 (2024)
2 years ago by @unibiblio
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6Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework : Simulation and Experiment
L. Grunenberg, C. Keßler, T. Teh, R. Schuldt, F. Heck, J. Kästner, J. Groß, N. Hansen, and B. Lotsch. ACS nano, 18 (25): 16091-16100 (2024)
9 months ago by @unibiblio
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2Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes
P. Probst, J. Groos, D. Wang, A. Beck, K. Gugeler, J. Kästner, W. Frey, and M. Buchmeiser. Journal of the American Chemical Society, 146 (12): 8435-8446 (2024)
2 months ago by @unibiblio
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1Redox-Acid/Base Phase Diagrams as an Entry to Computational Redox Chemistry
P. Becker, K. Heinze, B. Sarkar, and J. Kästner. ChemElectroChem, 11 (20): e202400301 (2024)
4 months ago by @unibiblio
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2Machine learning-driven investigation of the structure and dynamics of the BMIM-BF4 room temperature ionic liquid
F. Zills, M. Schäfer, S. Tovey, J. Kästner, and C. Holm. Faraday discussions, (2024)
8 months ago by @unibiblio
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10Collaboration on Machine-Learned Potentials with IPSuite : A Modular Framework for Learning-on-the-Fly
F. Zills, M. Schäfer, N. Segreto, J. Kästner, C. Holm, and S. Tovey. The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry, 128 (15): 3662-3676 (2024)
10 months ago by @unibiblio
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1Replication data of Buchmeiser group for: "Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes"
P. Probst, J. Groos, D. Wang, K. Gugeler, A. Beck, J. Kästner, W. Frey, and M. Buchmeiser. Dataset, (2024)Related to: Patrick Probst, Jonas Groos, Dongren Wang, Alexander Beck, Katrin Gugeler, Johannes Kästner, Wolfgang Frey, and Michael R. Buchmeiser, Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes, Journal of the American Chemical Society 2024 146 (12), 8435-8446. doi: 10.1021/jacs.3c14457.
a year ago by @unibiblio
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10Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials
V. Zaverkin, D. Holzmüller, H. Christiansen, F. Errica, F. Alesiani, M. Takamoto, M. Niepert, and J. Kästner. npj computational materials, 10 (1): 83 (2024)
10 months ago by @unibiblio
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1Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'
L. Grunenberg, C. Keßler, T. Teh, R. Schuldt, F. Heck, J. Kästner, J. Groß, N. Hansen, and B. Lotsch. Dataset, (2024)Related to: Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina (2024): Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. In: ACS Nano, 18, 16091-16100. doi: 10.1021/acsnano.3c12167.
a year ago by @unibiblio
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1Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism
Y. Stöckl, K. Gugeler, C. Holzwarth, W. Frey, S. Wegner, B. Claasen, A. Zens, D. Gudat, C. Sindlinger, J. Kästner and 1 other author(s). Organometallics, 43 (3): 330-340 (2024)
a year ago by @unibiblio
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1Formation of the Interstellar Sugar Precursor, (Z)-1,2-Ethenediol, through Radical Reactions on Dust Grains
J. del Valle Morales, P. Redondo, J. Kästner, and G. Molpeceres. The astrophysical journal, 974 (1): 129 (2024)
4 months ago by @unibiblio
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1Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"
L. Hückmann, and J. Kästner. Dataset, (2023)Related to: Lukas Hückmann, Dr. Sonia Álvarez-Barcia, Marina Fuhrer, Prof. Dr. Bernd Plietker, and Prof. Dr. Johannes Kästner. Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory. ChemCatChem2021,13,1383-1388. doi: 10.1002/cctc.202001588.
2 years ago by @unibiblio
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1Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis"
K. Gugeler, and J. Kästner. Dataset, (2023)Related to: Koushani Kundu, Janis V. Musso, Mathis J. Benedikter, Wolfgang Frey, Katrin Gugeler, Johannes Kästner and Michael R.Buchmeiser. Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis. Chem. Eur. J. 2023, e202301818. doi: 10.1002/chem.202301818.
2 years ago by @unibiblio
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1Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes

1Replication Data of Kästner group for: "Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism"

4ZnTrack : Data as Code

2Machine Learning-Driven Investigation of the Structure and Dynamics of the BMIM-BF4 Room Temperature Ionic Liquid

1The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium-sulfur batteries using a carbonate electrolyte: a computational study

1In-depth exploration of catalytic sites on amorphous solid water : I. The astrosynthesis of aminomethanol

1Dinitrogen Activation within Frustrated Lewis Pairs Is Promoted by Adding External Electric Fields

1Tethering chiral Rh diene complexes inside mesoporous solids : experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis

6Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework : Simulation and Experiment

2Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes

1Redox-Acid/Base Phase Diagrams as an Entry to Computational Redox Chemistry

2Machine learning-driven investigation of the structure and dynamics of the BMIM-BF4 room temperature ionic liquid

10Collaboration on Machine-Learned Potentials with IPSuite : A Modular Framework for Learning-on-the-Fly

1Replication data of Buchmeiser group for: "Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes"

10Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials

1Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'

1Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism

1Formation of the Interstellar Sugar Precursor, (Z)-1,2-Ethenediol, through Radical Reactions on Dust Grains

1Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"

1Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis"

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