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Pagola, Gabriel I.
52  Ergebnisse:
Personensuche X
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1

Modulation of the NLO properties of p-coumaric acid by the ..:

Damasceno, Marcus V.A. ; Cunha, Antônio R. ; Provasi, Patricio F....
Journal of Molecular Liquids.  394 (2024)  - p. 123587 , 2024
Link: https://doi.org/10.1016/..
 
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2

High‐Level Electron Correlation of the Indirect Nuclear Spi..:

Santos Neto, Antonio P. ; Rivelino, Roberto ; Pagola, Gabriel I..
ChemistrySelect.  6 (2021)  22 - p. 5451-5465 , 2021
Link: https://doi.org/10.1002/..
 
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3

Physical achirality in geometrically chiral rotamers of hyd..:

Pagola, Gabriel I. ; Ferraro, Marta B. ; Provasi, Patricio F...
Journal of Computational Chemistry.  42 (2021)  25 - p. 1772-1782 , 2021
Link: https://doi.org/10.1002/..
 
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4

The influence of relativistic effects on nuclear magnetic r..:

Pagola, Gabriel I. ; Larsen, Martin A. B. ; Ferraro, Marta.
Journal of Computational Chemistry.  39 (2018)  31 - p. 2589-2600 , 2018
Link: https://doi.org/10.1002/..
 
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5

Computational study of basis set and electron correlation e..:

Zarycz, Natalia ; Provasi, Patricio F. ; Pagola, Gabriel I....
Journal of Computational Chemistry.  37 (2016)  17 - p. 1552-1558 , 2016
Link: https://doi.org/10.1002/..
 
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6

Crystal structure prediction from first principles: The cry..:

Lund, Albert M. ; Pagola, Gabriel I. ; Orendt, Anita M...
Chemical Physics Letters.  626 (2015)  - p. 20-24 , 2015
Link: https://doi.org/10.1016/..
 
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7

Optimization of Crystal Structures of Archetypical Pharmace..:

Lund, Albert M. ; Orendt, Anita M. ; Pagola, Gabriel I...
Crystal Growth & Design.  13 (2013)  5 - p. 2181-2189 , 2013
Link: https://doi.org/10.1021/..
 
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8

Nuclear magnetic resonance J coupling constant polarizabili..:

Kjær, Hanna ; Nielsen, Monia R. ; Pagola, Gabriel I....
Journal of Computational Chemistry.  33 (2012)  23 - p. 1845-1853 , 2012
Link: https://doi.org/10.1002/..
 
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9

Electric field effects on nuclear magnetic shielding of the..:

Alkorta, Ibon ; Elguero, José ; Provasi, Patricio F...
The Journal of Chemical Physics.  135 (2011)  10 - p. , 2011
Link: https://doi.org/10.1063/..
 
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10

Erratum to: Electric field effects on nuclear spin–spin cou..:

Pagola, Gabriel I. ; Ferraro, Marta B. ; Pelloni, Stefano..
Theoretical Chemistry Accounts.  130 (2011)  1 - p. 127-127 , 2011
Link: https://doi.org/10.1007/..
 
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11

Electric field effects on nuclear spin–spin coupling tensor..:

Pagola, Gabriel I. ; Ferraro, Marta B. ; Pelloni, Stefano..
Theoretical Chemistry Accounts.  129 (2010)  3-5 - p. 359-366 , 2010
Link: https://doi.org/10.1007/..
 
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12

Qualitative Study of Substituent Effects on NMR 15N and 17O..:

Contreras, Rubén H. ; Llorente, Tomás ; Pagola, Gabriel I....
The Journal of Physical Chemistry A.  113 (2009)  36 - p. 9874-9880 , 2009
Link: https://doi.org/10.1021/..
 
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13

Calculation of Hypershielding Contribution to Isotropic Nit..:

Boyd, Jonathan ; Pagola, Gabriel I. ; Caputo, Maria C...
Journal of Chemical Theory and Computation.  5 (2009)  5 - p. 1343-1349 , 2009
Link: https://doi.org/10.1021/..
 
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14

Report on the sixth blind test of organic crystal structure..:

Reilly, Anthony M ; Cooper, Richard I ; Adjiman, Claire S...
https://www.repository.cam.ac.uk/handle/1810/256015.  , 2016
Link: https://www.repository.c..
 
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15

Computational study of basis set and electron correlation e..:

Zarycz, Natalia ; Provasi, Patricio Federico ; Pagola, Gabriel I...
Zarycz, Natalia, et al., 2016. Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules. Journal of Computational Chemistry. Michigan: Wiley Periodicals, vol. 37, no. 17, p. 1552-1558. ISSN 1096-987X..  , 2016
Link: http://repositorio.unne...
 
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