| Spectroscopy in complex environments from QM–MM simulations UN Morzan, DJ Alonso de Armino, NO Foglia, F Ramirez, ... Chemical reviews 118 (7), 4071-4113, 2018 | 185 | 2018 |
| Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code JP Marcolongo, A Zeida, JA Semelak, NO Foglia, UN Morzan, DA Estrin, ... Frontiers in chemistry 6, 70, 2018 | 32 | 2018 |
| Role of core electrons in quantum dynamics using TDDFT NO Foglia, UN Morzan, DA Estrin, DA Scherlis, MC Gonzalez Lebrero Journal of chemical theory and computation 13 (1), 77-85, 2017 | 19 | 2017 |
| Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling … NO Foglia, D Maganas, F Neese The Journal of Chemical Physics 157 (8), 2022 | 10 | 2022 |
| In silico insight into the reductive nitrosylation of ferric hemeproteins NO Foglia, SE Bari, DA Estrin Inorganic Chemistry 59 (6), 3631-3641, 2020 | 5 | 2020 |
| Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics N Foglia, B De Souza, D Maganas, F Neese The Journal of Chemical Physics 158 (15), 2023 | 4 | 2023 |
| Reaction path analysis from potential energy contributions using forces: an accessible estimator of reaction coordinate adequacy NO Foglia, MC Gonzalez Lebrero, RR Biekofsky, DA Estrin Journal of Chemical Theory and Computation 16 (3), 1618-1629, 2020 | 4 | 2020 |
| Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands JA Semelak, A Zeida, NO Foglia, DA Estrin Journal of Chemical Theory and Computation 19 (18), 6273-6293, 2023 | 2 | 2023 |
| SIMULACIÓN COMPUTACIONAL DE CAMINOS DE MÍNIMA ENERGÍA LIBRE J Semelak, N Foglia, D Estrin Libro de Resúmenes XXIII CAFQI, 2023 | | 2023 |
| Minimum free energy pathways with the nudged elastic band method in combination with a QM-MM Hamiltonian JA Semelak, NO Foglia, DA Estrin | | 2022 |
| Simulación computacional de dinámica electrónica y reactividad quımica NO Foglia Universidad de Buenos Aires, 2019 | | 2019 |
Dario Estrinuniversity of buenos aires (UBA)- INQUIMAE - CONICETVerified email at qi.fcen.uba.ar