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1Machine 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)
11 days 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)
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5Probing 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)
2 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.
2 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)
2 months ago by @unibiblio
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9Uncertainty-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)
3 months ago by @unibiblio
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9Collaboration 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)
3 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)
4 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.
6 months 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)
8 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.
9 months ago by @unibiblio
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6Towards a phenomenological understanding of neural networks: data
S. Tovey, S. Krippendorf, K. Nikolaou, and C. Holm. Machine learning-science and technology, 4 (3): 035040 (2023)
11 months ago by @unibiblio
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1Gas-phase C60Hn+q (n = 0-4, q = 0,1) fullerenes and fulleranes : spectroscopic simulations shed light on cosmic molecular structures
R. Oliveira, G. Molpeceres, R. Montserrat, F. Fantuzzi, A. Rocha, and J. Kästner. Physical chemistry, chemical physics, 25 (37): 25746-25760 (2023)
12 months ago by @unibiblio
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2Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis : Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides
D. Wanner, P. Becker, S. Suhr, N. Wannenmacher, S. Ziegler, J. Herrmann, F. Willig, J. Gabler, K. Jangid, J. Schmid and 5 other author(s). Angewandte Chemie. International edition, 62 (36): e202307317 (2023)
a year ago by @unibiblio
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1Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis
K. Kundu, J. Musso, M. Benedikter, W. Frey, K. Gugeler, J. Kästner, and M. Buchmeiser. Chemistry - a European journal, 29 (52): e202301818 (2023)
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2Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides
D. Wanner, P. Becker, S. Suhr, N. Wannenmacher, S. Ziegler, J. Herrmann, F. Willig, J. Gabler, K. Jangid, J. Schmid and 5 other author(s). Angewandte Chemie International Edition, 62 (36): e202307317 (2023)
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1Kooperative Lewis-Säure-1,2,3-Triazolium-Aryloxid-Katalyse: Addition von Pyrazolonen an Nitroolefine als Zugang zu Diaminoamiden
D. Wanner, P. Becker, S. Suhr, N. Wannenmacher, S. Ziegler, J. Herrmann, F. Willig, J. Gabler, K. Jangid, J. Schmid and 5 other author(s). Angewandte Chemie, 135 (36): e202307317 (2023)
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1Performance of two complementary machine-learned potentials in modelling chemically complex systems
K. Gubaev, V. Zaverkin, P. Srinivasan, A. Duff, J. Kästner, and B. Grabowski. npj computational materials, 9 (1): 129 (2023)
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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)
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1Floating in Space : How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
B. Ferrari, G. Molpeceres, J. Kästner, Y. Aikawa, M. Hemert, J. Meyer, and T. Lamberts. ACS earth and space chemistry, 7 (7): 1423-1432 (2023)
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1Machine learning-driven investigation of the structure and dynamics of the BMIM-BF4 room temperature ionic liquid

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

5Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework : Simulation and Experiment

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

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

9Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials

9Collaboration on Machine-Learned Potentials with IPSuite : A Modular Framework for Learning-on-the-Fly

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

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

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

6Towards a phenomenological understanding of neural networks: data

1Gas-phase C60Hn+q (n = 0-4, q = 0,1) fullerenes and fulleranes : spectroscopic simulations shed light on cosmic molecular structures

2Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis : Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides

1Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis

2Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides

1Kooperative Lewis-Säure-1,2,3-Triazolium-Aryloxid-Katalyse: Addition von Pyrazolonen an Nitroolefine als Zugang zu Diaminoamiden

1Performance of two complementary machine-learned potentials in modelling chemically complex systems

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

1Floating in Space : How to Treat the Weak Interaction between CO Molecules in Interstellar Ices

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