Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions von Prampolini, Giacomo, Livotto, Paolo Roberto, Cacelli, Ivo

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The mechanism of the reaction between MAO and TMA: DFT study of the electronic structure and characterization of transition states for [AlOMe]6, [AlOMe]9 and [AlOMe]16 cages von Teixeira, Vinícius Esteves, Livotto, Paolo Roberto

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Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons von Prampolini, Giacomo, Campetella, Marco, De Mitri, Nicola, Livotto, Paolo Roberto, Cacelli, Ivo

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Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles von Greff da Silveira, Leandro, Jacobs, Matheus, Prampolini, Giacomo, Livotto, Paolo Roberto, Cacelli, Ivo

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Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach von Jacobs, Matheus, Greff Da Silveira, Leandro, Prampolini, Giacomo, Livotto, Paolo Roberto, Cacelli, Ivo

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Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and applicat... von Cacelli, Ivo, Lipparini, Filippo, Greff da Silveira, Leandro, Jacobs, Matheus, Livotto, Paolo Roberto, Prampolini, Giacomo

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A New Post-Metallocene-Ti Catalyst with Maltolate Bidentade Ligand: an Investigation in Heterogeneous Polymerization Reactions in Different Mesoporous Supports von Gheno, Grasiela, Basso, Nara Regina de Souza, Livotto, Paolo Roberto, Ribeiro, Maria Rosário, Lourenço, João Paulo, Ferreira, Ana Elisa, Galland, Griselda Barrera

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Heterocyclic dyes displaying excited-state intramolecular proton-transfer reactions (ESIPT): computational study of the substitution effect on the electronic absorption spectra of... von Segala, Maximiliano, Sebastião Domingues Jr, Nei, Livotto, Paolo Roberto, Stefani, Valter

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Convergence of triples energy in CCSD(T) and CC3 calculations with correlation-consistent basis sets von Laschuk, Eduardo Fischli, Livotto, Paolo Roberto

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Ab initio determination of the C6H6⋯CS2 cluster stabilization energy von Pesce da Silveira, Nádya, Rodembusch, Fabiano Severo, Samios, Fabiano Vargas Pereira Dimitrios, Livotto, Paolo Roberto

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Determination of NMR shift reagent position by the pseudocontact model von Gonçalves, Paulo Fernando Bruno, Axt, Mariane, Costa, Valentim Emı́lio Uberti, Livotto, Paolo Roberto

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Synthesis and Phase Behavior of Ferroelectric Chiral Imines from (S)-(-)-Ethyllactate von Merlo, A. A., Livotto, P. R., Gallardo, H. A. O., Taylor, T. R.

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