| koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
Linscott, E. B., Colonna, N., De Gennaro, R., Nguyen, N. L., Borghi, G., Ferretti, A., … Marzari, N. (2023). koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals. Journal of Chemical Theory and Computation, 19(20), 7097-7111. https://doi.org/10.1021/acs.jctc.3c00652 |
| Koopmans spectral functionals in periodic boundary conditions
Colonna, N., De Gennaro, R., Linscott, E., & Marzari, N. (2022). Koopmans spectral functionals in periodic boundary conditions. Journal of Chemical Theory and Computation, 18(9), 5435-5448. https://doi.org/10.1021/acs.jctc.2c00161 |
| Analytical energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction
Omiya, K., Nakagawa, Y. O., Koh, S., Mizukami, W., Gao, Q., & Kobayashi, T. (2022). Analytical energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction. Journal of Chemical Theory and Computation, 18(2), 741-748. https://doi.org/10.1021/acs.jctc.1c00877 |
| Atomistic and thermodynamic analysis of N6-methyladenosine (m<sup>6</sup>A) recognition by the reader domain of YTHDC1
Li, Y., Bedi, R. K., Wiedmer, L., Sun, X., Huang, D., & Caflisch, A. (2021). Atomistic and thermodynamic analysis of N6-methyladenosine (m6A) recognition by the reader domain of YTHDC1. Journal of Chemical Theory and Computation, 17(2), 1240-1249. https://doi.org/10.1021/acs.jctc.0c01136 |
| Electronic structure of water from Koopmans-compliant functionals
Moraes de Almeida, J., Nguyen, N. L., Colonna, N., Chen, W., Rodrigues Miranda, C., Pasquarello, A., & Marzari, N. (2021). Electronic structure of water from Koopmans-compliant functionals. Journal of Chemical Theory and Computation, 17(7), 3923-3930. https://doi.org/10.1021/acs.jctc.1c00063 |
| Flexible binding of m<sup>6</sup>A reader protein YTHDC1 to its preferred RNA motif
Li, Y., Bedi, R. K., Wiedmer, L., Huang, D., Śledź, P., & Caflisch, A. (2019). Flexible binding of m6A reader protein YTHDC1 to its preferred RNA motif. Journal of Chemical Theory and Computation, 15(12), 7004-7014. https://doi.org/10.1021/acs.jctc.9b00987 |
| Probing molecular chirality by orbital-angular-momentum-carrying X-ray pulses
Ye, L., Rouxel, J. R., Asban, S., Rösner, B., & Mukamel, S. (2019). Probing molecular chirality by orbital-angular-momentum-carrying X-ray pulses. Journal of Chemical Theory and Computation, 15(7), 4180-4186. https://doi.org/10.1021/acs.jctc.9b00346 |
| Estimation of drug-target residence times by τ-random acceleration molecular dynamics simulations
Kokh, D. B., Amaral, M., Bomke, J., Grädler, U., Musil, D., Buchstaller, H. P., … Wade, R. C. (2018). Estimation of drug-target residence times by τ-random acceleration molecular dynamics simulations. Journal of Chemical Theory and Computation, 14(7), 3859-3869. https://doi.org/10.1021/acs.jctc.8b00230 |
| Predicting the binding of fatty acid amide hydrolase inhibitors by free energy perturbation
Saha, A., Shih, A. Y., Mirzadegan, T., & Seierstad, M. (2018). Predicting the binding of fatty acid amide hydrolase inhibitors by free energy perturbation. Journal of Chemical Theory and Computation, 14(11), 5815-5822. https://doi.org/10.1021/acs.jctc.8b00672 |
| Optimized finite difference method for the full-potential XANES simulations: application to molecular adsorption geometries in MOFs and metal-ligand intersystem crossing transients
Guda, S. A., Guda, A. A., Soldatov, M. A., Lomachenko, K. A., Bugaev, A. L., Lamberti, C., … Joly, Y. (2015). Optimized finite difference method for the full-potential XANES simulations: application to molecular adsorption geometries in MOFs and metal-ligand intersystem crossing transients. Journal of Chemical Theory and Computation, 11(9), 4512-4521. https://doi.org/10.1021/acs.jctc.5b00327 |
| Probing the structure and dynamics of proteins by combining molecular dynamics simulations and experimental NMR data
Allison, J. R., Hertig, S., Missimer, J. H., Smith, L. J., Steinmetz, M. O., & Dolenc, J. (2012). Probing the structure and dynamics of proteins by combining molecular dynamics simulations and experimental NMR data. Journal of Chemical Theory and Computation, 8(10), 3430-3444. https://doi.org/10.1021/ct300393b |
| Static and dynamical properties of liquid water from first principles by a novel Car-Parrinello-like approach
Kühne, T. D., Krack, M., & Parrinello, M. (2009). Static and dynamical properties of liquid water from first principles by a novel Car-Parrinello-like approach. Journal of Chemical Theory and Computation, 5(2), 235-241. https://doi.org/10.1021/ct800417q |
| Theory of high-spin d<sup>4</sup> complexes: an angular-overlap model parametrization of the ligand field in vibronic-coupling calculations
Carver, G., Thut, M., Noble, C., & Tregenna-Piggott, P. L. W. (2008). Theory of high-spin d4 complexes: an angular-overlap model parametrization of the ligand field in vibronic-coupling calculations. Journal of Chemical Theory and Computation, 4(4), 603-613. https://doi.org/10.1021/ct7003484 |
| Car-Parrinello molecular dynamics simulations of CaCl<sub>2</sub> aqueous solutions
Todorova, T., Hünenberger, P. H., & Hutter, J. (2008). Car-Parrinello molecular dynamics simulations of CaCl2 aqueous solutions. Journal of Chemical Theory and Computation, 4(5), 779-789. https://doi.org/10.1021/ct700302m |
