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Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond.
Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbers S, Tasinato N, Mendolicchio M, Kraus P, Gauss J, Puzzarini C, Grabow JU, Barone V. Obenchain DA, et al. Among authors: kraus p. Angew Chem Int Ed Engl. 2018 Nov 26;57(48):15822-15826. doi: 10.1002/anie.201810637. Epub 2018 Oct 31. Angew Chem Int Ed Engl. 2018. PMID: 30303600
XeOCS: relatively straightforward?
Kraus P, Obenchain DA, Herbers S, Wachsmuth D, Frank I, Grabow JU. Kraus P, et al. Phys Chem Chem Phys. 2020 Mar 14;22(10):5615-5624. doi: 10.1039/d0cp00334d. Epub 2020 Feb 26. Phys Chem Chem Phys. 2020. PMID: 32101224
Determination of the "Privileged Structure" of 8-Hydroxyquinoline.
McNaughton D, Wachsmuth D, Kraus P, Herbers S, Wang J, Grabow JU. McNaughton D, et al. Among authors: kraus p. Chemphyschem. 2021 Aug 18;22(16):1692-1697. doi: 10.1002/cphc.202100384. Epub 2021 Jul 7. Chemphyschem. 2021. PMID: 34132015
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, Hurtado AG, Kraus P, Kruse H, Lee SJR, Misiewicz JP, Naden LN, Ramezanghorbani F, Scheurer M, Schriber JB, Simmonett AC, Steinmetzer J, Wagner JR, Ward L, Welborn M, Altarawy D, Anwar J, Chodera JD, Dreuw A, Kulik HJ, Liu F, Martínez TJ, Matthews DA, Schaefer HF 3rd, Šponer J, Turney JM, Wang LP, De Silva N, King RA, Stanton JF, Gordon MS, Windus TL, Sherrill CD, Burns LA. Smith DGA, et al. Among authors: kraus p. J Chem Phys. 2021 Nov 28;155(20):204801. doi: 10.1063/5.0059356. J Chem Phys. 2021. PMID: 34852489 Free PMC article.
375 results