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2020 – today
- 2023
[j9]Xiaobo Sun
, Thomas Hansen, Jordi Poater, Trevor A. Hamlin, Friedrich Matthias Bickelhaupt:
Rational design of iron catalysts for C-X bond activation. J. Comput. Chem. 44(4): 495-505 (2023)- 2020
- [j8]Nandini Savoo, Jalal Z. A. Laloo, Lydia Rhyman, Ponnadurai Ramasami, Friedrich Matthias Bickelhaupt, Jordi Poater:
Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of and CH3Cl. J. Comput. Chem. 41(4): 317-327 (2020)
2010 – 2019
- 2019
- [j7]Xiaobo Sun, Thomas M. Soini, Jordi Poater, Trevor A. Hamlin, Friedrich Matthias Bickelhaupt:
PyFrag 2019 - Automating the exploration and analysis of reaction mechanisms. J. Comput. Chem. 40(25): 2227-2233 (2019) - 2018
- [j6]Ayush K. Narsaria, Jordi Poater, Célia Fonseca Guerra, Andreas W. Ehlers, Koop Lammertsma, Friedrich Matthias Bickelhaupt:
Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. J. Comput. Chem. 39(32): 2690-2696 (2018) - 2016
- [j5]Majid El-Hamdi, Miquel Solà, Jordi Poater, Alexey Y. Timoshkin:
Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting. J. Comput. Chem. 37(15): 1355-1362 (2016) - 2010
- [j4]Miquel Solà, Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater:
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity. Symmetry 2(2): 1156-1179 (2010)
2000 – 2009
- 2009
- [j3]Albert Poater, Ana Gallegos Saliner, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, Andrew P. Worth:
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine. J. Comput. Chem. 30(2): 275-284 (2009) - 2008
- [j2]Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà:
On the performance of some aromaticity indices: A critical assessment using a test set. J. Comput. Chem. 29(10): 1543-1554 (2008) - 2001
- [j1]Jordi Poater, Miquel Duran, Miquel Solà:
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques. J. Comput. Chem. 22(14): 1666-1678 (2001)
Coauthor Index
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