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· publication by Schrödinger author
Understanding molecular fragmentation in blue phosphorescent organic light-emitting devices
Jeong, C.; Coburn, C.; Idris, M.; Li, Y.; Djurovich, P. I.; Thompson, M. E.; Forrest, S. R.
Organic Electronics, 2019, 64, 15-21View
Materials Science
·Estimation of electron and hole mobility of 50 homogeneous fullerene amorphous structures (C60, C58B2, C58N2 and C58NB) using a percolation corrected Marcus theory model
Goldberg, A; Kwak, S; Hall, M.D.;.Matsuzawa, N.N.; Sasago, M; Arai, H; Fujii, E
Org. Electron., 2019, 105571, In PressView
Materials Science
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library
Williams, T.N., Van Den Driessche, G.A., Valery, A.R.B., Fourches, D., Freeman, H.S.
ACS Sustainable Chem. Eng., 2018, DOI: 10.1021/acssuschemeng.8b02882View
Materials Science
·High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, D. and Borrelli, K.
Nature, Scientific Reports , 2018, 8 (6585), doi:10.1038/s41598-018-24766-5View
Small Molecule Drug Discovery
In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence
Kuenemann, M.A.; Spears, P.A.; Orndorff, P.E., Fourches, D.
Mol. Inf., 2018, 37, 1800004View
Small Molecule Drug Discovery
H-Mediated Magnetic Interactions between Layers in a 2D MnII–Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations
Gillon, B.; Hammerschmied, A.; Gukasov, A.; Cousson, A.; Cauchy, T.; Ruiz, E.; Schlueter, J. A.; Manson, J. L.
Eur. J. Inorg. Chem., 2018, 3-4, 278–288View
Materials Science
Mechanistic Studies on NaHCO3 Hydrogenation and HCOOH Dehydrogenation Reactions Catalysed by a FeIILinear Tetraphosphine Complex
Marcos, R.; Bertini, F.; Rinkevicius, Z.; Peruzzini, M.; Gonsalvi, L.; Ahlquist, M. S. G.
Chem. Eur. J., 2018, online, doi:10.1002/chem.201704927View
Materials Science
Strategies for the Molecular Design of Donor–Acceptor-type Fluorescent Emitters for Efficient Deep Blue Organic Light Emitting Diodes
Woo, S.; Kim, Y.; Kim, M.; Baek, J.; Kwon, S.; Kim, Y.; Kim, J.
Chem. Mater., 2018, In Press, DOI: 10.1021/acs.chemmater.7b04437View
Materials Science
Complexes of Zn(II) and Cd(II) with 2-acetylpyridine -aminoguanidine – Syntheses, structures and DFT calculations
Radanović, M.; Rodić, M.; Vojinović-Ješić, L.; Armaković, S.; Armaković, S.; Leovac, V.
Inorganica Chimica Acta., 2018, In Press, doi: 10.1016/j.ica.2017.12.038. View
Materials Science
Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study
Hossain, M.; Renjith, T.; Mary, Y.; Resmi, K.; Armaković, S.; Armaković, S.; Ashis, N.; Vijayakumar, G.; Alsenoy, C.
J. Molec. Struct., 2018, In Press, doi.org/10.1016/j.molstruc.2018.01.029View
Materials Science
Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity
Armaković, S.; Armaković, S.; Četojević-Simin D.; Šibul, F.; Abramović, B.
Environ. Pollut., 2018, 233, 916-924View
Materials Science
Adsorption properties of graphene towards the ephedrine – A frequently used molecule in sport
Armaković, S.; Armaković, S.; Tomić, B.T.; Pillai, R.R.; Panicker, C.Y.
Comput. Theor. Chem., 2018, 1124 (15), 39-50View