tag :: Chemie

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1Bioanorganische Chemie in der Restaurierung: Zur Reaktivität von Metallkomplexbildnern auf historischen Gemäldeoberflächen
http://https://publikationen.uni-tuebingen.de/xmlui/bitstream/handle/10900/48606/pdf/Dissertation_23-06-04.pdf?sequence=1
4 years ago by @fndetta
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Gemäldeoberflächen
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Gemäldeoberflächenbioanorganischechemierestaurierung
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1The mchem bundle
LaTeX-Dokumentation Chemiepaket mchem
6 years ago by @droessler
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1ISO-31-konformer Formelsatz in LaTeX - formelsatz.pdf
ISO-31-konformer Formelsatz in LATEX
6 years ago by @droessler
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4Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue
J. De Vos, B. Schröder, and G. Rauhut. Spectrochim. Acta A, (2023)
9 months ago by @theochem
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4Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue
J. De Vos, B. Schröder, and G. Rauhut. Spectrochim. Acta A, (2023)
10 months ago by @g.rauhut
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4Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue
J. De Vos, B. Schröder, and G. Rauhut. Spectrochim. Acta A, (2023)
10 months ago by @theochem
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2Tethering 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). Catal. Sci. Technol., 13 (12): 3709-3724 (2023)
10 months ago by @kgugeler
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2Tethering 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). Catal. Sci. Technol., 13 (12): 3709-3724 (2023)
10 months ago by @theochem
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2A Framework and Benchmark for Deep Batch Active Learning for Regression
D. Holzmüller, V. Zaverkin, J. Kästner, and I. Steinwart. J. Mach. Learn. Res., 24 (164): 1–81 (2023)
10 months ago by @kgugeler
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2A Framework and Benchmark for Deep Batch Active Learning for Regression
D. Holzmüller, V. Zaverkin, J. Kästner, and I. Steinwart. J. Mach. Learn. Res., 24 (164): 1–81 (2023)
10 months ago by @theochem
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5Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials - Microscopic energy partition revealed from the P + H → PH reaction
Molpeceres, G., Zaverkin, V., Furuya, K., Aikawa, Y., and Kästner, J.. Astron. Astrophys., (2023)
11 months ago by @theochem
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5Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials - Microscopic energy partition revealed from the P + H → PH reaction
Molpeceres, G., Zaverkin, V., Furuya, K., Aikawa, Y., and Kästner, J.. Astron. Astrophys., (2023)
11 months ago by @kgugeler
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4Spectroscopic Characterization of Diazophosphane - A Candidate for Astrophysical Observations
M. Tschöpe, and G. Rauhut. Astrophys. J., (2023)
11 months ago by @g.rauhut
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4Spectroscopic Characterization of Diazophosphane - A Candidate for Astrophysical Observations
M. Tschöpe, and G. Rauhut. Astrophys. J., (2023)
11 months ago by @theochem
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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. Inorg. Chem., 62 (19): 7283-7295 (2023)
11 months ago by @theochem
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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. Chem. Eur. J., (2023)
11 months ago by @theochem
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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. J. Phys. Chem. Lett., (2023)
12 months ago by @g.rauhut
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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. J. Phys. Chem. Lett., (2023)
12 months ago by @theochem
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1Oxo-Bridged Zr Dimers as Well-defined Models of Oxygen Vacancies on ZrO₂
E. Wimmer, S. Klostermann, M. Ringenberg, J. Kästner, and D. Estes. Eur. J. Inorg. Chem., (2023)
12 months ago by @theochem
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1Processing of hydroxylamine, NH₂OH, an important prebiotic precursor, on interstellar ices
G. Molpeceres, V. Rivilla, K. Furuya, J. Kästner, B. Maté, and Y. Aikawa. Mon. Not. R. Astron. Soc., (2023)
a year ago by @theochem
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3Positioning of grid points for spanning potential energy surfaces–How much effort is really needed?
M. Schneider, D. Born, J. Kästner, and G. Rauhut. J. Chem. Phys., 158 (14): 144118 (2023)
a year ago by @danielborn
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EXC2075chemiekaestnerkästnermyownpn3rauhutstuttgarttheochemtheoretische
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3Positioning of grid points for spanning potential energy surfaces–How much effort is really needed?
M. Schneider, D. Born, J. Kästner, and G. Rauhut. J. Chem. Phys., 158 (14): 144118 (2023)
a year ago by @theochem
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myown
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1A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions
A. Hans, P. Becker, J. Haußmann, S. Suhr, D. Wanner, V. Lederer, F. Willig, W. Frey, B. Sarkar, J. Kästner and 1 other author(s). Angew. Chem. Int. Ed., (2023)
a year ago by @theochem
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1Bioanorganische Chemie in der Restaurierung: Zur Reaktivität von Metallkomplexbildnern auf historischen Gemäldeoberflächen

1The mchem bundle

1ISO-31-konformer Formelsatz in LaTeX - formelsatz.pdf

publications (hide)788
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4Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue

4Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue

4Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue

2Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis

2Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis

2A Framework and Benchmark for Deep Batch Active Learning for Regression

2A Framework and Benchmark for Deep Batch Active Learning for Regression

5Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials - Microscopic energy partition revealed from the P + H → PH reaction

5Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials - Microscopic energy partition revealed from the P + H → PH reaction

4Spectroscopic Characterization of Diazophosphane - A Candidate for Astrophysical Observations

4Spectroscopic Characterization of Diazophosphane - A Candidate for Astrophysical Observations

3How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes—A Solid-State NMR Study

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

3Hydrogen-Bonded pi Complexes between Phosphaethyne and Hydrogen Chloride

3Hydrogen-Bonded $\pi$ Complexes between Phosphaethyne and Hydrogen Chloride

1Oxo-Bridged Zr Dimers as Well-defined Models of Oxygen Vacancies on ZrO₂

1Processing of hydroxylamine, NH₂OH, an important prebiotic precursor, on interstellar ices

3Positioning of grid points for spanning potential energy surfaces–How much effort is really needed?

3Positioning of grid points for spanning potential energy surfaces–How much effort is really needed?

1A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions

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