Publications
| ö | "Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters" Lionetti, D.; Suseno, S.; Tsui, E. Y.; Lu, L.; Stich, T. A.; Carsch, K. M.; Nielsen, R. J.; Goddard, W. A.; Britt, R. D.; Agapie, T., Inorg. Chem., 2019, 58(4), 2336-2345 | MS Jaguar | 2019 |
| ö | "Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's)" Moraca, F.; Negri, A.; de Oliveira, C.; Abel, R., J. Chem. Inf. Model., 2019, 59(6), 2729-2740 | FEP+ | 2019 |
| ö | "Generation of Tautomers Using Micro-pKa's" Watson, M.A.; Yu, H.S.; Bochevarov, A.D., J. Chem. Inf. Model., 2019, 59(6), 2672-2689 | 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 indicates papers (co)authored by Schrödinger scientist(s).