Deciphering Methylation Effects on S2(ππ*) Internal Conversion in the Simplest Linear α,β-Unsaturated Carbonyl
Pratip Chakraborty, Rafael C. Couto, and Nanna H. List
J. Phys. Chem. A 2023, 127, 25, 5360–5373
Publications
All publications
Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements
Martin van Horn, Nanna Holmgaard List, Trond Saue
J. Chem. Phys. 158, 184103 (2023)
Steric and Electronic origins of fluorescence in GFP and GFP-like proteins
Chey M. Jones, Nanna H. List, Todd J. Martinez.
J. Am. Chem. Soc. 2022, 144, 28, 12732
Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light–Matter Interaction
Martin van Horn, Trond Saue, and Nanna Holmgaard List,
J. Chem. Phys. 156, 054113 (2022)
Internal Conversion of the Anionic GFP Chromophore: In and Out of the I-twisted S1/S0 Conical Intersection Seam
Nanna H. List, Chey M. Jones and Todd J. Martínez,
Chem. Sci., 2022, 13,373
Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory
Edward G. Hohenstein, Jimmy K. Yu, Christoph Bannwarth, Nanna Holmgaard List, Alexander C. Paul, Sarai D. Folkestad, Henrik Koch, Todd J. Martínez,
J. Chem. Theory Comput. 2021, 17, 7120
Direct observation of ultrafast hydrogen bond strengthening in liquid water
Jie Yang, Riccardo Dettori, J. Pedro F. Nunes, Nanna H. List, Elisa Biasin, Martin Centurion, Zhijiang Chen, Amy A. Cordones, Daniel P. Deponte, Tony F. Heinz, Michael E. Kozina, Kathryn Ledbetter, Ming-Fu Lin, Aaron M. Lindenberg, Mianzhen Mo, Anders Nilsson, Xiaozhe Shen, Thomas J. A. Wolf, Davide Donadio, Kelly J. Gaffney, Todd J. Martinez, Xijie Wang,
Nature, 2021, 596, 531
Resolving the Ultrafast Dynamics of the Anionic Green Fluorescent Protein Chromophore in Water
C. M. Jones, N. H. List, T. J. Martínez,
Chem. Sci., 2021, 12, 11347
Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model
Karen Oda Hjorth Minde Dundas, Maarten T. P. Beerepoot, Magnus Ringholm, Simen Reine, Radovan Bast, Nanna Holmgaard List, Jacob Kongsted, Kenneth Ruud, and Jógvan Magnus Haugaard Olsen,
J. Chem. Theory Comput., 2021, 17, 3599
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
J. M. H. Olsen, S. Reine, O. Vahtras, E. Kjellgren, P. Reinholdt, K. O. H. Dundas, X. Li, J. Cukras, M. Ringholm, E. D. Hedegård, R. D. Remigio, N. H. List, R. Faber, B. N. C. Tenorio, R. Bast, T. B. Pedersen, Z. Rinkevicius, S. P. A. Sauer, K. V. Mikkelsen, J. Kongsted, S. Coriani, K. Ruud, T. Helgaker, H. J. Aa. Jensen, P. Norman,
J. Chem. Phys. 2020, 152, 214115