Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Fabian Bohle"'
Publikováno v:
Journal of Computational Chemistry. 43:279-288
The recently developed efficient protocol combining implicit and explicit, accurate quantum-mechanical modeling of the condensed state (Katsyuba et al., J. Chem. Phys. 155, 024507 [2021]) is used to describe the IR spectra of liquid ethanol and its s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6eb8e3ee6c019102512ea97e2b6299a3
https://doi.org/10.1002/jcc.26788
https://doi.org/10.1002/jcc.26788
Publikováno v:
The Journal of Organic Chemistry. 86:15522-15531
The calculation of optical rotation (OR, [α]D) for nonrigid molecules was limited to small systems due to the challenging problem of generating reliable conformer ensembles, calculating accurate Boltzmann populations and the extreme sensitivity of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::218de8a4e4071786c8e5ef1cba5d9f98
https://doi.org/10.1021/acs.joc.1c02008
https://doi.org/10.1021/acs.joc.1c02008
Publikováno v:
Angewandte Chemie (International Ed. in English)
Described here is a titanocene‐catalyzed reaction for the synthesis of acetals and hemiaminals from benzylic ethers and benzylic amines, respectively, with pendant epoxides. The reaction proceeds by catalysis in single‐electron steps. The oxidati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e636672a896dfedf64ab8318b387b79
https://doi.org/10.1002/anie.202013561
https://doi.org/10.1002/anie.202013561
Autor:
Kari Rissanen, Andreas Schneider, Arne Lützen, Stefan Grimme, Lucia Volbach, Gregor Schnakenburg, Filip Topić, Niklas Struch, Fabian Bohle
Publikováno v:
Chemistry (Weinheim an Der Bergstrasse, Germany)
Two isostructural ligands with either nitrile (Lnit) or isonitrile (Liso) moieties directly connected to a [2.2]paracyclophane backbone with pseudo‐meta substitution pattern have been synthesized. The ligand itself (Lnit) or its precursors (Liso) w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::839acafaf4a5071c6c246b73601e3768
http://europepmc.org/articles/PMC7154700
http://europepmc.org/articles/PMC7154700
Autor:
Stefan Grimme, Fabian Bohle
Publikováno v:
Angewandte Chemie. 134
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7428349ecc24500af56f1a8d90ef41ae
https://doi.org/10.1002/ange.202113905
https://doi.org/10.1002/ange.202113905
Publikováno v:
Journal of computational chemistryREFERENCES. 43(4)
The recently developed efficient protocol combining implicit and explicit, accurate quantum-mechanical modeling of the condensed state (Katsyuba et al., J. Chem. Phys. 155, 024507 [2021]) is used to describe the IR spectra of liquid ethanol and its s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::67e0a2c44c25ace961376973bb85154b
https://pubmed.ncbi.nlm.nih.gov/34846764
https://pubmed.ncbi.nlm.nih.gov/34846764
Autor:
Fabian, Bohle, Stefan, Grimme
Publikováno v:
Angewandte Chemie (International ed. in English). 61(14)
NMR as a routine analytical method provides important three-dimensional structure information of compounds in solution. Here we apply the recently released CRENSO computational workflow for the automated generation of conformer ensembles to the quant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d3ba43a58658743669f4e987e914f5dc
https://pubmed.ncbi.nlm.nih.gov/35099097
https://pubmed.ncbi.nlm.nih.gov/35099097
Autor:
Jack R. Norton, Thilina Gunasekara, Andreas Hansen, Fabian Bohle, Jonathan L. Kuo, Hunter B. Vibbert, Stefan Grimme, Patrick J. Quinlivan
Publikováno v:
Organometallics. 38:4319-4328
Hydrogen atom (H•) donors generated from H2 facilitate the atom efficient reduction of small molecule substrates. However, generating H• donors with X–H bond dissociation free energies (BDFEs) belo...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::727bd881712021a59b7f117f60ca2e6d
https://doi.org/10.1021/acs.organomet.9b00586
https://doi.org/10.1021/acs.organomet.9b00586
Autor:
Sönke Oswald, Stefan Grimme, Nathan A. Seifert, Wolfgang Jäger, Yunjie Xu, Fabian Bohle, Maxim Gawrilow, Martin A. Suhm
Publikováno v:
Angewandte Chemie International Edition. 58:5080-5084
1,1,1,3,3,3-hexafluoro-propan-2-ol aggregates preferentially into an achiral dimer of achiral monomers, but the trimer is found to prefer three metastable chiral monomer units arranged into a strained OH⋅⋅⋅O hydrogen-bonded ring, which is reinf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5cfa530c10b5fca20f639398286699a
https://doi.org/10.1002/anie.201813881
https://doi.org/10.1002/anie.201813881
Autor:
Fabian Bohle, Stefan Grimme
Publikováno v:
Journal of the Serbian Chemical Society, Vol 84, Iss 8, Pp 837-844 (2019)
Recently, Tanaka et al. have synthesized an organometallic supramolecular double decker macrocycle for encapsulating fullerene C70. We investigate this captivating system consisting of about 500 atoms with the robust quantum mechanical tight binding
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1839aeb15aac9975bc24c4e1da67fd6c
https://doi.org/10.2298/jsc190701079b
https://doi.org/10.2298/jsc190701079b