Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
Zarycz, Natalia, Provasi, Patricio F., Pagola, Gabriel I., Ferraro, Marta B., Pelloni, Stefano, Lazzeretti, Paolo
Published in Journal of computational chemistry (30.06.2016)
Published in Journal of computational chemistry (30.06.2016)
Get full text
Journal Article
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2
Pagola, Gabriel I., Larsen, Martin A. B., Ferraro, Marta, Sauer, Stephan P. A.
Published in Journal of computational chemistry (05.12.2018)
Published in Journal of computational chemistry (05.12.2018)
Get full text
Journal Article
The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H 2 O 2 , H 2 S 2 , H 2 Se 2 , and H 2 Te 2
Pagola, Gabriel I, Larsen, Martin A B, Ferraro, Marta, Sauer, Stephan P A
Published in Journal of computational chemistry (05.12.2018)
Published in Journal of computational chemistry (05.12.2018)
Get full text
Journal Article
Crystal structure prediction from first principles: The crystal structures of glycine
Lund, Albert M., Pagola, Gabriel I., Orendt, Anita M., Ferraro, Marta B., Facelli, Julio C.
Published in Chemical physics letters (17.04.2015)
Published in Chemical physics letters (17.04.2015)
Get full text
Journal Article
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study
Kjær, Hanna, Nielsen, Monia R., Pagola, Gabriel I., Ferraro, Marta B., Lazzeretti, Paolo, P. A. Sauer, Stephan
Published in Journal of computational chemistry (05.09.2012)
Published in Journal of computational chemistry (05.09.2012)
Get full text
Journal Article
Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX' (X, X' = H, CH3) with lithium cation and their chiral discrimination
Alkorta, Ibon, Elguero, José, Provasi, Patricio F, Pagola, Gabriel I, Ferraro, Marta B
Published in The Journal of chemical physics (14.09.2011)
Published in The Journal of chemical physics (14.09.2011)
Get more information
Journal Article
Qualitative Study of Substituent Effects on NMR 15N and 17O Chemical Shifts
Contreras, Rubén H, Llorente, Tomás, Pagola, Gabriel I, Bustamante, Manuel G, Pasqualini, Enrique E, Melo, Juan I, Tormena, Cláudio F
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Get full text
Journal Article
An open science grid implementation of the steady state genetic algorithm for crystal structure prediction
Varela, Kristal N., Pagola, Gabriel I., Lund, Albert M., Ferraro, Marta B., Orendt, Anita M., Facelli, Julio C.
Published in Journal of computational science (01.10.2024)
Published in Journal of computational science (01.10.2024)
Get full text
Journal Article
Modulation of the NLO properties of p-coumaric acid by the solvent effects and proton dissociation
Damasceno, Marcus V.A., Cunha, Antônio R., Provasi, Patricio F., Pagola, Gabriel I., Siqueira, Marcelo, Manzoni, Vinícius, Gester, Rodrigo, Canuto, Sylvio
Published in Journal of molecular liquids (15.01.2024)
Published in Journal of molecular liquids (15.01.2024)
Get full text
Journal Article
Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules: FULL PAPER
Zarycz, Natalia, Provasi, Patricio F., Pagola, Gabriel I., Ferraro, Marta B., Pelloni, Stefano, Lazzeretti, Paolo
Published in Journal of computational chemistry (30.06.2016)
Published in Journal of computational chemistry (30.06.2016)
Get full text
Journal Article
High‐Level Electron Correlation of the Indirect Nuclear Spin‐Spin Coupling Constants in Some Small Diboranes and Lithium‐Doped Diboranes
Santos Neto, Antonio P., Rivelino, Roberto, Pagola, Gabriel I., Provasi, Patricio F.
Published in ChemistrySelect (Weinheim) (15.06.2021)
Published in ChemistrySelect (Weinheim) (15.06.2021)
Get full text
Journal Article
The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2 O2 , H2 S2 , H2 Se2 , and H2 Te2
Pagola, Gabriel I, Larsen, Martin A B, Ferraro, Marta, Sauer, Stephan P A
Published in Journal of computational chemistry (05.12.2018)
Published in Journal of computational chemistry (05.12.2018)
Get full text
Journal Article
Erratum to: Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy
Pagola, Gabriel I., Ferraro, Marta B., Pelloni, Stefano, Lazzeretti, Paolo, Sauer, Stephan P. A.
Published in Theoretical chemistry accounts (01.09.2011)
Published in Theoretical chemistry accounts (01.09.2011)
Get full text
Journal Article
Qualitative Study of Substituent Effects on NMR 15 N and 17 O Chemical Shifts
Contreras, Rubén H., Llorente, Tomás, Pagola, Gabriel I., Bustamante, Manuel G., Pasqualini, Enrique E., Melo, Juan I., Tormena, Cláudio F.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Get full text
Journal Article
Qualitative study of substituent effects on NMR (15)N and (17)O chemical shifts
Contreras, Rubén H, Llorente, Tomás, Pagola, Gabriel I, Bustamante, Manuel G, Pasqualini, Enrique E, Melo, Juan I, Tormena, Cláudio F
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Get full text
Journal Article