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3How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu-I(dppf) Complexes : A Solid-State NMR Study
M. Schnierle, S. Klostermann, E. Kaya, Z. Li, D. Dittmann, C. Rieg, D. Estes, J. Kästner, M. Ringenberg, and M. Dyballa. Inorganic chemistry, 62 (19): 7283–7295 (2023)
19 days ago by @unibiblio
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1Use of the N-O Bonds in N -Mesyloxyamides and N -Mesyloxyimides To Gain Access to 5-Alkoxy-3,4-dialkyloxazol-2-ones and 3-Hetero-Substituted Succinimides : A Combined Experimental and Theoretical Study
L. Pfitzer, J. Heitkämper, J. Kästner, and R. Peters. Synthesis, 55 (16): 2460-2472 (2023)
19 days ago by @unibiblio
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1Toward an efficient implementation of internally contracted coupled-cluster methods
J. Black, A. Waigum, R. Adam, K. Shamasundar, and A. Köhn. The journal of chemical physics, 158 (13): 134801 (2023)
19 days ago by @unibiblio
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1Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials Microscopic energy partition revealed from the P plus H -> PH reaction
G. Molpeceres, V. Zaverkin, K. Furuya, Y. Aikawa, and J. Kästner. Astronomy & astrophysics, (2023)
19 days ago by @unibiblio
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3Hydrogen-Bonded pi Complexes between Phosphaethyne and Hydrogen Chloride
J. Jiang, B. Lu, B. Zhu, X. Li, G. Rauhut, and X. Zeng. The journal of physical chemistry letters, 14 (18): 4327-4333 (2023)
19 days ago by @unibiblio
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1Positioning of grid points for spanning potential energy surfaces : How much effort is really needed?
M. Schneider, D. Born, J. Kästner, and G. Rauhut. The journal of chemical physics, 158 (14): 144118 (2023)
19 days ago by @unibiblio
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1The role of the A monovalent cation in the AVF(3) perovskite series : A quantum mechanical investigation
F. Pascale, N. Atallah, K. El-Kelany, K. Doll, and R. Dovesi. Physical chemistry, chemical physics, 25 (18): 12961-12973 (2023)
26 days ago by @unibiblio
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1A Non Expected Alternative Ni(0) Species in the Ni-Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5-Diaza-3,7-diphosphacyclooctane Ligand
J. Heitkämper, S. Posada-Pérez, S. Escayola, M. Solà, J. Kästner, and A. Poater. Chemistry - a European journal, (2023)
27 days ago by @unibiblio
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1Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis"
K. Gugeler, and J. Kästner. Dataset, (2023)Related to: Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Felix Richard Fischer, Derman Batman, Soeren M. Bauch, Sofia Kolin, Elliot Nicholas, Roland Schoch, Charlotte Vogler, Shravan R. Kousik, Anna Zens, Bernd Plietker, Petia Atanasova, Stefan Naumann, Matthias Bauer, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner and Sabine Laschat. Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis. Catal. Sci. Technol., 2023,13, 3709-3724. doi: 10.1039/D3CY00381G.
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1Replication data of Kästner group for: "How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study"
S. Klostermann, and J. Kästner. Dataset, (2023)Related to: Marc Schnierle, Sina Klostermann, Elif Kaya, Zheng Li, Daniel Dittmann, Carolin Rieg, Deven P. Estes, Johannes Kästner, Mark R. Ringenberg, and Michael Dyballa. How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study. Inorg. Chem. 2023, 62, 19, 7283-7295. doi: 10.1021/acs.inorgchem.3c00351.
2 months ago by @unibiblio
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1Replication data of Kästner group for: Ünderstanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields"
N. Segreto, and J. Kästner. Dataset, (2023)Related to: Nico Segreto, Tim M. Schwarz, Carolin A. Dietrich, Patrick Stender, Robin Schuldt, Guido Schmitz, and Johannes Kästner. Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields. J. Phys. Chem. A 2022, 126, 33, 5663-5671. doi: 10.1021/acs.jpca.2c04163.
2 months ago by @unibiblio
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6Transfer learning for chemically accurate interatomic neural network potentials
V. Zaverkin, D. Holzmüller, L. Bonfirraro, and J. Kästner. Physical chemistry, chemical physics, 25 (7): 5383-5396 (2023)
2 months ago by @unibiblio
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3Spectroscopic Identification of Diphosphene HPPH and Isomeric Diphosphinyldene PPH2
B. Lu, L. Wang, X. Jiang, G. Rauhut, and X. Zeng. Angewandte Chemie. International edition, 62 (10): e202217353 (2023)
3 months ago by @unibiblio
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1Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries
J. Kappler, G. Tonbul, R. Schoch, S. Murugan, M. Nowakowski, P. Lange, S. Klostermann, M. Bauer, T. Schleid, J. Kästner and 1 other author(s). Journal of the Electrochemical Society, 170 (1): 010526 (2023)
3 months ago by @unibiblio
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5Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules
C. Rieg, M. Kirchhof, K. Gugeler, A. Beurer, L. Stein, K. Dirnberger, W. Frey, J. Bruckner, Y. Traa, J. Kästner and 3 other author(s). Catalysis science & technology, 13 (2): 410-425 (2023)
3 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.
3 months ago by @unibiblio
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1Replication data of C4 group for: " Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"
S. Klostermann, and J. Kästner. Dataset, (2023)Related to: Erik J. Wimmer, Sina V. Klostermann, Mark Ringenberg, Johannes Kästner, Deven P. Estes. Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2. European Journal of Inorganic Chemistry 2023, 26, e202200709. doi: 10.1002/ejic.202200709.
4 months ago by @unibiblio
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1Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine-based NMR Probe Molecules"
K. Gugeler, and J. Kästner. Dataset, (2023)Related to: Carolin Rieg, Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Lukas Stein, Klaus Dirnberger, Wolfgang Frey, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner, Sabine Ludwigs, Sabine Laschat and Michael Dyballa. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules. Catal. Sci. Technol. 13, 410-425, 2023. doi: 10.1039/d2cy01578a.
4 months ago by @unibiblio
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1Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"
T. Schwarz, C. Dietrich, J. Ott, E. Weikum, R. Lawitzki, H. Solodenko, E. Hadjixenophontos, B. Gault, J. Kästner, G. Schmitz and 1 other author(s). Dataset, (2023)Related to: Schwarz, T.M., Dietrich, C.A., Ott, J. et al. 3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography. Sci Rep 11, 11607 (2021). doi: 10.1038/s41598-021-90862-8.
4 months 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.
4 months ago by @unibiblio
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3How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu-I(dppf) Complexes : A Solid-State NMR Study

1Use of the N-O Bonds in N -Mesyloxyamides and N -Mesyloxyimides To Gain Access to 5-Alkoxy-3,4-dialkyloxazol-2-ones and 3-Hetero-Substituted Succinimides : A Combined Experimental and Theoretical Study

1Toward an efficient implementation of internally contracted coupled-cluster methods

1Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials Microscopic energy partition revealed from the P plus H -> PH reaction

3Hydrogen-Bonded pi Complexes between Phosphaethyne and Hydrogen Chloride

1Positioning of grid points for spanning potential energy surfaces : How much effort is really needed?

1The role of the A monovalent cation in the AVF(3) perovskite series : A quantum mechanical investigation

1A Non Expected Alternative Ni(0) Species in the Ni-Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5-Diaza-3,7-diphosphacyclooctane Ligand

1Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis"

1Replication data of Kästner group for: "How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study"

1Replication data of Kästner group for: Ünderstanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields"

6Transfer learning for chemically accurate interatomic neural network potentials

3Spectroscopic Identification of Diphosphene HPPH and Isomeric Diphosphinyldene PPH2

1Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries

5Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules

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

1Replication data of C4 group for: " Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"

1Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine-based NMR Probe Molecules"

1Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"

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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