Quantum dynamics of dissipative polarizable media

- Rodriguez F.E.Q. - Lafiosca P. - Tommaso Giovannini - Chiara Cappelli
Physical Review B

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e T 2.0: An efficient open-source molecular electronic structure program

- Folkestad S.D. - Kjønstad E.F. - Paul A.C. - Myhre R.H. - Alessandro R. - Angelico S. - Balbi A. - Barlini A. - Bianchi A. - Chiara Cappelli - Castagnola M. - Coriani S. - El Moutaoukal Y. - Tommaso Giovannini - Goletto L. - Haugland T.S. - Hollas D. - Høyvik I.M. - Lexander M.T. - Lipovec D. - Marrazzini G. - Moitra T. - Os Y. - Paul R. - Pedersen J. - Rinaldi M. - Riso R.R. - Roet S. - Ronca E. - Rossi F. - Sannes B.S. - Schnack-Petersen A.K. - Skeidsvoll A.S. - Stoll L. - Thiam G. - Trabski J.H.M. - Henrik Koch
Journal of Chemical Physics

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Ligand Versatility and Resistance Mechanism of Monotherapy-Grade HIV-1 Protease Inhibitor GRL-142 Binding the Multidrug Resistant Variant p51: Insights from 1 μs MD Simulations

- Arias A. - Chiara Cappelli - Restrepo A. - Alí-Torres J. - Gómez S.
Journal of Chemical Information and Modeling

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The Role of Non-covalent Interactions in the Molecular Recognition and Attachment of the Chikungunya Virus to the MXRA8 Receptor

- Gallego V. - Gómez S.A. - Gómez S. - Galindo J.F. - Chiara Cappelli - Restrepo A. - Rojas-Valencia N.
Chembiochem

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Electric Field Enhancements and Hot Spots in Amorphous Carbon Materials

- Grobas Illobre P. - Conter G. - Bonatti L. - Tommaso Giovannini - Fortunelli A. - Chiara Cappelli
Small Structures

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DMRG/FQ: A Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges

- Rinaldi M. - Sepali C. - Kirk A.M. - Amovilli C. - Chiara Cappelli
Journal of Chemical Theory and Computation

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Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model

- Mazza F. - Trinari M. - Sepali C. - Chiara Cappelli
Journal of Chemical Theory and Computation

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Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption

- Sodomaco S. - Lafiosca P. - Tommaso Giovannini - Chiara Cappelli
Journal of Physical Chemistry C

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plasmonX: An open-source code for nanoplasmonics

- Tommaso Giovannini - Grobas Illobre P. - Lafiosca P. - Nicoli L. - Bonatti L. - Corni S. - Chiara Cappelli
Computer Physics Communications

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Vertical excitation energies of embedded systems: The vertical excitation model (VEM) within polarizable QM/MM

- Sepali C. - Lafiosca P. - Goletto L. - Tommaso Giovannini - Chiara Cappelli
Journal of Chemical Physics

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