| Evaluation of the performance of the B3LYP, PBE0, and M06 DFT functionals, and DBLOC-corrected versions, in the calculation of redox potentials and spin splittings for … D Coskun, SV Jerome, RA Friesner Journal of chemical theory and computation 12 (3), 1121-1128, 2016 | 78 | 2016 |
| Predicting ligand-dissociation energies of 3d coordination complexes with auxiliary-field quantum Monte Carlo B Rudshteyn, D Coskun, JL Weber, EJ Arthur, S Zhang, DR Reichman, ... Journal of Chemical Theory and Computation 16 (5), 3041-3054, 2020 | 27 | 2020 |
| Calculation of metallocene ionization potentials via auxiliary field quantum Monte Carlo: Toward benchmark quantum chemistry for transition metals B Rudshteyn, JL Weber, D Coskun, PA Devlaminck, S Zhang, ... Journal of chemical theory and computation 18 (5), 2845-2862, 2022 | 22 | 2022 |
| A DFT study on the mechanism of Rh-catalyzed competitive 1, 2-versus 1, 3-acyloxy migration followed by [5+ 1] and [4+ 1] cycloadditions of 1, 4-enynes with CO D Coskun, NŞ Tüzün Journal of Organometallic Chemistry 851, 97-103, 2017 | 13 | 2017 |
| Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations D Coskun, W Chen, AJ Clark, C Lu, ED Harder, L Wang, RA Friesner, ... Journal of Chemical Theory and Computation 18 (12), 7193-7204, 2022 | 6 | 2022 |
| Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation D Coskun, M Lihan, JP Rodrigues, M Vass, D Robinson, RA Friesner, ... Journal of Chemical Theory and Computation 20 (1), 477-489, 2023 | 5 | 2023 |
| Accurate quantum chemical calculation of ionization potentials: Validation of the DFT-loc approach via a large data set obtained from experiments and benchmark quantum chemical … G Li, B Rudshteyn, J Shee, JL Weber, D Coskun, AD Bochevarov, ... Journal of Chemical Theory and Computation 16 (4), 2109-2123, 2020 | 4 | 2020 |
| Computational Approaches for Protein pK a Calculations D Coskun Free Energy Methods in Drug Discovery: Current State and Future Directions …, 2021 | 1 | 2021 |
| Computational Methods for the Calculation of Electrochemical Properties and pKa Predictions D Coskun Columbia University, 2021 | | 2021 |
