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Blind prediction of toluene/water partition coefficients using COSMO-RS: results from the SAMPL9 challenge.
Phys Chem Chem Phys. 2023 Nov 29;25(46):31683-31691. doi: 10.1039/d3cp04077a.
Phys Chem Chem Phys. 2023.
PMID: 37987036
The first HyDRA challenge for computational vibrational spectroscopy.
Fischer TL, Bödecker M, Schweer SM, Dupont J, Lepère V, Zehnacker-Rentien A, Suhm MA, Schröder B, Henkes T, Andrada DM, Balabin RM, Singh HK, Bhattacharyya HP, Sarma M, Käser S, Töpfer K, Vazquez-Salazar LI, Boittier ED, Meuwly M, Mandelli G, Lanzi C, Conte R, Ceotto M, Dietrich F, Cisternas V, Gnanasekaran R, Hippler M, Jarraya M, Hochlaf M, Viswanathan N, Nevolianis T, Rath G, Kopp WA, Leonhard K, Mata RA.
Fischer TL, et al. Among authors: nevolianis t.
Phys Chem Chem Phys. 2023 Aug 23;25(33):22089-22102. doi: 10.1039/d3cp01216f.
Phys Chem Chem Phys. 2023.
PMID: 37610422
Free article.
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A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes.
Krep L, Schmalz F, Solbach F, Komissarov L, Nevolianis T, Kopp WA, Verstraelen T, Leonhard K.
Krep L, et al. Among authors: nevolianis t.
Chemphyschem. 2023 Apr 3;24(7):e202300135. doi: 10.1002/cphc.202300135.
Chemphyschem. 2023.
PMID: 37009991
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A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes.
Krep L, Schmalz F, Solbach F, Komissarov L, Nevolianis T, Kopp WA, Verstraelen T, Leonhard K.
Krep L, et al. Among authors: nevolianis t.
Chemphyschem. 2023 Apr 3;24(7):e202200783. doi: 10.1002/cphc.202200783. Epub 2023 Jan 16.
Chemphyschem. 2023.
PMID: 36511423
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Dicyanobenzothiadiazole Derivatives Possessing Switchable Dielectric Permittivities.
Wudarczyk J, Papamokos G, Marszalek T, Nevolianis T, Schollmeyer D, Pisula W, Floudas G, Baumgarten M, Müllen K.
Wudarczyk J, et al. Among authors: nevolianis t.
ACS Appl Mater Interfaces. 2017 Jun 21;9(24):20527-20535. doi: 10.1021/acsami.7b03060. Epub 2017 Jun 9.
ACS Appl Mater Interfaces. 2017.
PMID: 28562012
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