| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "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 | |
| "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 | |
| 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 | "Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory" Yu, H., Watson, M., Bochevarov, A., J. Chem. Inf. Model., 2018, 58 (2), 271–286 | Jaguar | 2018 |
| "Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based Methods" Bucher, D.; Stouten, P.; Triballeau, N., J. Chem. Inf. Model., 2018, Article ASAP, DOI: 10.1021/acs.jcim.7b00642 | WaterMap | 2018 | |
| "Cheminformatics Analysis of Dynamic WNK-InhibitorInteractions" Kuenemann, M.A.; Fourches, D., Mol. Inf., 2018, Article ASAP, DOI: 10.1002/minf.201700138 | Desmond, Glide | 2018 | |
| "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, 1800004 | Glide, LigPrep | 2018 | |
| "Light Harvesting by Equally Contributing Mechanisms in a Photosynthetic Antenna Protein" Guberman-Pfeffer, M.J.; Greco, J.A.; Birge, R.R.; Frank, H.A.; Gascón, J.A., J. Phys. Chem. Lett., 2018, 9 (3), 563–568 | QSite | 2018 |
ö indicates papers (co)authored by Schrödinger scientist(s).