Publications
| ö | "On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules" Shee, J., Rudshteyn, B., Arthur, E.J., Zhang, S., Reichman, D.R., Friesner, R.A., Journal of Chemical Theory and Computation, 2019, 15 (4), 2346-2358 | 2019 | |
| ö | "Mechanisms for Benzene Dissociation through the Excited State of T4 Lysozyme L99A Mutant" Feher, V.A., Schiffer, J.M., Mermelstein, D.J., Mih, N., Pierce, L.C.T., McCammon, J.A., Amaro, R.E., Biophysical Journal, 2019, 116 (2), 205-214 | 2019 | |
| ö | "Inhibition of Acetyl-CoA Carboxylase by Phosphorylation or the Inhibitor ND-654 Suppresses Lipogenesis and Hepatocellular Carcinoma" Lally, J.S.V., Ghoshal, S., DePeralta, D.K., Moaven, O., Wei, L., Masia, R., Erstad, D.J., Fujiwara, N., Leong, V., Houde, V.P., Anagnostopoulos, A.E., Wang, A., Broadfield, L.A., Ford, R.J., Foster, R.A., Bates, J., Sun, H., Wang, T., Liu, H., Ray, A.S., Cell Metabolism, 2019, 29 (1), 174 | 2019 | |
| ö | "Using molecular simulation with high-temperature composites resins" Faiz Afzal, M.A., Sanders, J., Goldberg, A., Browning, A.R., Halls, M.D., International SAMPE Technical Conference, 2019, 2019-May, 1 | 2019 | |
| "Exploring the Mechanism of Hypochlorous Acid Decomposition in Aqueous Solutions" Busch, M.; Simic, N.; Ahlberg, A., Phys. Chem. Chem. Phys., 2019, 21, 19342 | MS Jaguar | 2019 | |
| 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 |
| ö | "GemSpot: A Pipeline for Robust Modeling of Ligands into CryoEM Maps" Robertson, M.J.; van Zundert, G.C.P.; Borrelli, K.; Skiniotis, S., bioRxiv, 2019, 750778, Preprint | Desmond, Glide, | 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 |
ö indicates papers (co)authored by Schrödinger scientist(s).