E-LIB Suche - Ergebnisse für: Livotto, Paolo Roberto

1

Accurate Quantum-Mechanically Derived Force-Fields through ..:

Greff da Silveira, Leandro ; Livotto, Paolo Roberto ; Padula, Daniele..
Journal of Chemical Theory and Computation. 18 (2022) 11 - p. 6905-6919 , 2022

Link: https://doi.org/10.1021/..

2

Predicting Spontaneous Orientational Self-Assembly: In Sili..:

Prampolini, Giacomo ; Greff da Silveira, Leandro ; Vilhena, J. G..
The Journal of Physical Chemistry Letters. 13 (2021) 1 - p. 243-250 , 2021

Link: https://doi.org/10.1021/..

3

Automated Parameterization of Quantum Mechanically Derived ..:

Vilhena, J. G. ; Greff da Silveira, Leandro ; Livotto, Paolo Roberto..
Journal of Chemical Theory and Computation. 17 (2021) 7 - p. 4449-4464 , 2021

Link: https://doi.org/10.1021/..

4

Hybrid silica as cues for understanding the role of water i..:

da Silva, Alan dos Santos ; Livotto, Paolo Roberto ; dos Santos, João Henrique Z.
Applied Surface Science. 508 (2020) - p. 145305 , 2020

Link: https://doi.org/10.1016/..

5

The mechanism of the reaction between MAO and TMA: DFT stud..:

Teixeira, Vinícius Esteves ; Livotto, Paolo Roberto
Journal of Molecular Graphics and Modelling. 99 (2020) - p. 107626 , 2020

Link: https://doi.org/10.1016/..

6

Accurate interaction energies by spin component scaled Möll..:

Cacelli, Ivo ; Lipparini, Filippo ; Greff da Silveira, Leandro...
The Journal of Chemical Physics. 150 (2019) 23 - p. , 2019

Link: https://doi.org/10.1063/..

7

Interaction Energy Landscapes of Aromatic Heterocycles thro..:

Jacobs, Matheus ; Greff Da Silveira, Leandro ; Prampolini, Giacomo..
Journal of Chemical Theory and Computation. 14 (2018) 2 - p. 543-556 , 2018

Link: https://doi.org/10.1021/..

8

Development and Validation of Quantum Mechanically Derived ..:

Greff da Silveira, Leandro ; Jacobs, Matheus ; Prampolini, Giacomo..
Journal of Chemical Theory and Computation. 14 (2018) 9 - p. 4884-4900 , 2018

Link: https://doi.org/10.1021/..

9

Systematic and Automated Development of Quantum Mechanicall..:

Prampolini, Giacomo ; Campetella, Marco ; De Mitri, Nicola..
Journal of Chemical Theory and Computation. 12 (2016) 11 - p. 5525-5540 , 2016

Link: https://doi.org/10.1021/..

10

Accuracy of Quantum Mechanically Derived Force-Fields Param..:

Prampolini, Giacomo ; Livotto, Paolo Roberto ; Cacelli, Ivo
Journal of Chemical Theory and Computation. 11 (2015) 11 - p. 5182-5196 , 2015

Link: https://doi.org/10.1021/..

11

Photocatalytic degradation of drugs by supported titania-ba..:

da Silva, William Leonardo ; Lansarin, Marla Azário ; Livotto, Paolo Roberto.
Powder Technology. 279 (2015) - p. 166-172 , 2015

Link: https://doi.org/10.1016/..

12

An automated approach for the parameterization of accurate ..:

Cacelli, Ivo ; Cimoli, Antonella ; Livotto, Paolo Roberto.
Journal of Computational Chemistry. 33 (2012) 10 - p. 1055-1067 , 2012

Link: https://doi.org/10.1002/..

13

Convergence of triples energy in CCSD(T) and CC3 calculatio..:

Laschuk, Eduardo Fischli ; Livotto, Paolo Roberto
The Journal of Chemical Physics. 121 (2004) 24 - p. 12146-12150 , 2004

Link: https://doi.org/10.1063/..

14

Ab initio determination of the C6H6⋯CS2 cluster stabilizati..:

Pesce da Silveira, Nádya ; Rodembusch, Fabiano Severo ; Samios, Fabiano Vargas Pereira Dimitrios.
Chemical Physics. 253 (2000) 2-3 - p. 165-170 , 2000

Link: https://doi.org/10.1016/..

15

Determination of NMR shift reagent position by the pseudoco..:

Gonçalves, Paulo Fernando Bruno ; Axt, Mariane ; Costa, Valentim Emı́lio Uberti.
Computers & Chemistry. 22 (1998) 5 - p. 399-403 , 1998

Link: https://doi.org/10.1016/..