"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties.

Autor: Medrano Sandonas L; Department of Physics and Materials Science, University of Luxembourg L-1511 Luxembourg City Luxembourg leonardo.medrano@uni.lu alexandre.tkatchenko@uni.lu., Hoja J; Department of Physics and Materials Science, University of Luxembourg L-1511 Luxembourg City Luxembourg leonardo.medrano@uni.lu alexandre.tkatchenko@uni.lu.; Institute of Chemistry, University of Graz 8010 Graz Austria., Ernst BG; Department of Chemistry and Chemical Biology, Cornell University Ithaca NY 14853 USA distasio@cornell.edu., Vázquez-Mayagoitia Á; Computational Science Division, Argonne National Laboratory Lemont IL 60439 USA., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University Ithaca NY 14853 USA distasio@cornell.edu., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg L-1511 Luxembourg City Luxembourg leonardo.medrano@uni.lu alexandre.tkatchenko@uni.lu.

Publikováno v: Chemical science [Chem Sci] 2023 Aug 18; Vol. 14 (39), pp. 10702-10717. Date of Electronic Publication: 2023 Aug 18 (Print Publication: 2023).

[The crucial role of color-coded duplex sonography before planning microvascular tissue transfer in the lower extremities].

Autor: Wahl U; Medizinische Klinik (Dir.: Dr. Friedrich Ernst), BG Klinikum Bergmannstrost Halle, Merseburger Str. 165, 06112, Halle (Saale), Deutschland. uwe.wahl@bergmannstrost.de., Hirsch T; Praxis für Innere Medizin und Gefäßkrankheiten, Leipziger Str. 5, 06108, Halle (Saale), Deutschland. info@gefaessmedizin-hirsch.de.

Publikováno v: Der Unfallchirurg [Unfallchirurg] 2022 May; Vol. 125 (5), pp. 422-424. Date of Electronic Publication: 2022 Mar 21.

Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies.

Autor: Yang Y; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Peltier CR; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Zeng R; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Schimmenti R; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States., Li Q; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China., Huang X; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States., Yan Z; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Potsi G; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Selhorst R; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Lu X; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Xu W; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Tader M; Department of Physics, Cornell University, Ithaca, New York 14853, United States., Soudackov AV; Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States., Zhang H; Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Krumov M; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Murray E; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States., Xu P; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Hitt J; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Xu L; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Ko HY; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Ernst BG; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Bundschu C; Department of Physics, Cornell University, Ithaca, New York 14853, United States., Luo A; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Markovich D; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States., Hu M; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China., He C; Chemical and Materials Science Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States., Wang H; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Fang J; Department of Chemistry, State University of New York at Binghamton, Binghamton, New York 13902, United States., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Kourkoutis LF; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States.; Kavli Institute at Cornell for Nanoscale Science, Cornell University, Ithaca, New York 14853, United States., Singer A; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Noonan KJT; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Xiao L; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China., Zhuang L; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China., Pivovar BS; Chemical and Materials Science Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States., Zelenay P; Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Herrero E; Instituto de Electroquímica, Universidad de Alicante, Alicante E-03080, Spain., Feliu JM; Instituto de Electroquímica, Universidad de Alicante, Alicante E-03080, Spain., Suntivich J; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States.; Kavli Institute at Cornell for Nanoscale Science, Cornell University, Ithaca, New York 14853, United States., Giannelis EP; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Hammes-Schiffer S; Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States., Arias T; Department of Physics, Cornell University, Ithaca, New York 14853, United States., Mavrikakis M; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States., Mallouk TE; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Brock JD; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States., Muller DA; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States.; Kavli Institute at Cornell for Nanoscale Science, Cornell University, Ithaca, New York 14853, United States., DiSalvo FJ; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Coates GW; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Abruña HD; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.; Center for Alkaline Based Energy Solutions (CABES), Cornell University, Ithaca, New York 14853, United States.

Publikováno v: Chemical reviews [Chem Rev] 2022 Mar 23; Vol. 122 (6), pp. 6117-6321. Date of Electronic Publication: 2022 Feb 08.

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules.

Autor: Hoja J; Department of Physics and Materials Science, University of Luxembourg, L-1511, Luxembourg City, Luxembourg.; Institute of Chemistry, University of Graz, 8010, Graz, Austria., Medrano Sandonas L; Department of Physics and Materials Science, University of Luxembourg, L-1511, Luxembourg City, Luxembourg., Ernst BG; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, 14853, USA., Vazquez-Mayagoitia A; Computational Science Division, Argonne National Laboratory, Lemont, IL, 60439, USA., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, 14853, USA. distasio@cornell.edu., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, L-1511, Luxembourg City, Luxembourg. alexandre.tkatchenko@uni.lu.

Publikováno v: Scientific data [Sci Data] 2021 Feb 02; Vol. 8 (1), pp. 43. Date of Electronic Publication: 2021 Feb 02.

Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes.

Autor: Song L; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA., Fu N; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA., Ernst BG; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA., Lee WH; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA., Frederick MO; Small Molecule Design and Development, Eli Lilly and Company, Indianapolis, IN, USA., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA. distasio@cornell.edu., Lin S; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA. songlin@cornell.edu.

Publikováno v: Nature chemistry [Nat Chem] 2020 Aug; Vol. 12 (8), pp. 747-754. Date of Electronic Publication: 2020 Jun 29.