Prof. Dr. Ilka Agricola
Mathematics and statistics, Differential geometry and global analysis
Mathematics and statistics
Theoretical and Computational Chemistry
Modeling chemical systems in condensed phase, computational spectroscopy, multiscale atomistic modeling
English, Italian
S. Gomez, N. Rojas-Valencia, T. Giovannini, A. Restrepo, C. Cappelli, “Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman“, Molecules 2022, DOI: 10.3390/molecules27020442 .
S. Gomez, F. Egidi, A. Puglisi, T. Giovannini, B. Rossi, C. Cappelli, “Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution“, J. Mol. Liq. 2021, DOI: 10.1016/j.molliq.2021.117841.
P. Lafiosca, T. Giovannini, M. Benzi, C. Cappelli, “Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures”, J. Phys. Chem. C. 2021, DOI: 10.1021/acs.jpcc.1c04716.
M. Abrosetti, S. Skoko, T. Giovannini, C. Cappelli, “Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts“, J. Chem. Theory Comput. 2021, DOI: 10.1021/acs.jctc.1c00763.
S. A. Gomez, N. Rojas-Valencia, S. Gomez, C. Cappelli, A. Restrepo “The role of spike protein mutations in the infectious power of SARS–COV–2 variants: A molecular interaction perspective”, ChemBioChem. 2021, DOI: 10.1002/cbic.202100393.
N. Rojas-Valencia, S. Gomez, F. Nunez-Zarur, C. Cappelli, C.Hadad, A. Restrepo “Thermodynamics and intermolecular interactions during the insertion of anionic Naproxen into model cell membranes” J. Phys. Chem. B. 2021, DOI: 10.1021/acs.jpcb.1c06766.
S. Gomez, N. Rojas-Valencia, S. A. Gomez, C. Cappelli, G. Merino, A. Restrepo “A molecular twist on hydrophobicity” Chem. Sci. 2021, DOI:10.1039/D1SC02673A.
F. Egidi, S. Angelico, P. Lafiosca, T. Giovannini, C. Cappelli “A polarizable three-layer frozen density embedding/molecular mechanics approach”, J. Chem. Phys. 2021, DOI:10.1063/5.0045574.
M. Paolino, T. Giovannini, M. Manathunga, L. Latterini, G. Zampini, R. Pierron, J. Léonard, S. Fusi, G. Giorgi, G. Giuliani, A. Cappelli, C. Cappelli, M. Olivucci “On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor”, J. Phys. Chem Lett. 2021, DOI: 10.1021/acs.jpclett.1c00526.
G. Marrazzini, T. Giovannini, M. Scavino, F. Egidi, C. Cappelli, H. Koch “Multilevel Density Functional Theory”, J. Chem. Theory Comput. 2020, DOI: 10.1021/acs.jctc.0c00940.
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Mathematics and statistics, Differential geometry and global analysis
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