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Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations.
J Phys Chem A. 2021 Dec 23;125(50):10657-10666. doi: 10.1021/acs.jpca.1c07596. Epub 2021 Dec 9.
J Phys Chem A. 2021.
PMID: 34881905
Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: application to a test set of 106 systems.
Varandas AJ, Pansini FN.
Varandas AJ, et al.
J Chem Phys. 2014 Dec 14;141(22):224113. doi: 10.1063/1.4903193.
J Chem Phys. 2014.
PMID: 25494738
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Application of the unified singlet and triplet electron-pair extrapolation scheme with basis set rehierarchization to tensorial properties.
Pansini FN, Neto AC, Varandas AJ.
Pansini FN, et al.
J Phys Chem A. 2015 Feb 19;119(7):1208-17. doi: 10.1021/jp512397n. Epub 2015 Feb 6.
J Phys Chem A. 2015.
PMID: 25619823
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Optimal basis sets for CBS extrapolation of the correlation energy: oVxZ and oV(x+d)Z.
Varandas AJC, Pansini FNN.
Varandas AJC, et al. Among authors: pansini fnn.
J Chem Phys. 2019 Apr 21;150(15):154106. doi: 10.1063/1.5080512.
J Chem Phys. 2019.
PMID: 31005101
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Effects of All-Electron Basis Sets and the Scalar Relativistic Corrections in the Structure and Electronic Properties of Niobium Clusters.
Pansini FNN, Neto AC, de Campos M, de Aquino RM.
Pansini FNN, et al.
J Phys Chem A. 2017 Aug 3;121(30):5728-5734. doi: 10.1021/acs.jpca.7b04600. Epub 2017 Jul 19.
J Phys Chem A. 2017.
PMID: 28686436
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Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions.
Pansini FNN, de Souza FAL, Campos CT.
Pansini FNN, et al.
J Comput Chem. 2018 Jul 30;39(20):1561-1567. doi: 10.1002/jcc.25229. Epub 2018 Apr 20.
J Comput Chem. 2018.
PMID: 29676469
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Topological line defects in hexagonal SiC monolayer.
Morais WP, Inacio GJ, Amorim RG, Paz WS, Pansini FNN, de Souza FAL.
Morais WP, et al. Among authors: pansini fnn.
Phys Chem Chem Phys. 2023 Dec 13;25(48):33048-33055. doi: 10.1039/d3cp04267g.
Phys Chem Chem Phys. 2023.
PMID: 38037394
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Trends in the Spin States and Mean Static Dipole Polarizability of the Group VIIIA Metallocenes.
Pansini FN, de Souza FA.
Pansini FN, et al.
J Phys Chem A. 2016 May 5;120(17):2771-8. doi: 10.1021/acs.jpca.6b02755. Epub 2016 Apr 20.
J Phys Chem A. 2016.
PMID: 27074640
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