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Journal of Chemical Theory and Computation|November 18, 2015
Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic InteractionsGiacomo Prampolini, Paolo Roberto Livotto, Ivo CacelliJournal of Computational Chemistry|March 14, 2012
An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case studyIvo Cacelli, Antonella Cimoli, Paolo Roberto Livotto, et al.Journal of Chemical Theory and Computation|October 7, 2016
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated HydrocarbonsGiacomo Prampolini, Marco Campetella, Nicola De Mitri, et al.Journal of Chemical Theory and Computation|July 25, 2018
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic HeterocyclesLeandro Greff da Silveira, Matheus Jacobs, Giacomo Prampolini, et al.Journal of Chemical Theory and Computation|January 5, 2018
Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational ApproachMatheus Jacobs, Leandro Greff Da Silveira, Giacomo Prampolini, et al.Journal of Chemical Theory and Computation|June 29, 2021
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and ValidationJ G Vilhena, Leandro Greff da Silveira, Paolo Roberto Livotto, et al.The Journal of Chemical Physics|June 24, 2019
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocyclesIvo Cacelli, Filippo Lipparini, Leandro Greff da Silveira, et al.Journal of Chemical Theory and Computation|December 3, 2015
Parametrization and Validation of Intramolecular Force Fields Derived from DFT CalculationsIvo Cacelli, Giacomo PrampoliniThe Journal of Physical Chemistry. B|July 21, 2006
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculationsIvo Cacelli, Giacomo Prampolini, Alessandro TaniJournal of Chemical Theory and Computation|November 28, 2015
Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction ApproachIvo Cacelli, Antonella Cimoli, Giacomo PrampoliniPageof 11