Publications
| ö | "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 Press | Desmond, MS Jaguar | 2019 |
| "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), 39-50 | Desmond, MS Jaguar | 2018 | |
| "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, 916-924 | Desmond, MS Jaguar | 2018 | |
| "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.2018.01.029 | Desmond, MS Jaguar | 2018 | |
| "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. | Desmond, MS Jaguar | 2018 | |
| "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.7b04437 | MS Jaguar | 2018 | |
| "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.201704927 | MS Jaguar | 2018 | |
| "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, 278–288 | MS Jaguar | 2018 | |
| ö | "Quantum chemical pKa prediction for complex organic molecules" Philipp, D., Watson, M., Yu, H., Steinbrecher, T., Bochevarov, A. , Int. J. Quantum Chem, 2018, DOI: 10.1002/qua.25561, preprint | Jaguar | 2018 |
| ö | "Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and Methanol" Rossini, E., Bochevarov, A., Knapp, E., ACS Omega, 2018, 3 (2), 1653–1662 | Jaguar | 2018 |
ö indicates papers (co)authored by Schrödinger scientist(s).