Pierpaolo (Pier) Morgante

Pierpaolo (Pier) Morgante

Subject Commissioning Editor, IOP Publishing. He/His/Him/Dr. Views my own

Publications

In this page, a list (mostly up-to-date) of my publications. Most of them are under paywall, buf feel free to reach out to me for an author copy. Also, you can go to my Google Scholar page for more entries.

E-book Primer with Prof. Jochen Autschbach:

Prof. Autschbach and I wrote a book! It is called ‘Molecular Orbitals,’ and it will be part of the ‘ACS - In Focus’ series, edited and published by the Americal Chemical Society (ACS) Publications, Washington (DC). The e-book is available at this link. Head over to its tab or to Jochen’s website to read about it.

Journal Articles (current: 21 entries)

Here is a list of the research articles I contributed to. Most of them are behind paywall, but feel free to email me if you are curious about any of them.

  • A. Saju, P. Gunasekera, P. Morgante, S. MacMillan, J. Autschbach, D. Lacy, “Experimental and Computational Determination of a M–Cl Homolytic Bond Dissociation Free Energy: Mn(III)Cl Mediated C–H Cleavage and Chlorination”, J. Am. Chem. Soc., 2023, 145, 13384–13391. Read the full text here.

  • P. Morgante, J. Autschbach, “Density-Corrected DFT for Molecular Properties”, J. Phys. Chem. Lett., 2023, 14, 4983-4989. Read the full text here.

  • P. Morgante, J. Autschbach, “Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO-HOMO Inversion”, J. Chem. Theory Comput., 2023, 19, 3929–3942. Read the full text here.

  • P. Sumsalee, P. Morgante, G. Pieters, J. Crassous, J. Autschbach, L. Favereau, “Negative solvatochromism and sign inversion of circularly polarizedluminescence in chiral exciplexes as a function of solvent polarity”, J. Mat. Chem. C, 2023, 11, 8514-8523. Read the full text here.

  • P. Morgante, R. Peverati, “Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins”, Molecules, 2023, 28, 3487 (19 pages). Read the full text here.

  • K. Dhbaibi, P. Morgante, N. Vanthuyne, J. Autschbach, L. Favereau, J. Crassous, “Low Temperature Luminescence in Organic Helicenes: Singlet Versus Triplet State Circularly Polarized Emission”, J. Phys. Chem. Lett., 2023, 14, 1073–1081. Read the full text here.

  • B. C. Baciu, P. J. Bronk, T. de Ara, R. Rodriguez, P. Morgante, N. Vanthuyne, C. Sabater, C. Untiedt, J. Autschbach, J. Crassous, A. Guijarro, “Dithia[9]helicenes: Molecular Design, Surface Imaging, and Circularly Polarized Luminescence with Enhanced Dissymmetry Factors”, J. Mater. Chem. C, 2022, 10, 14306–14318. Read the full text here.

  • S. Paul, P. Morgante, S. N. MacMillan, J. Autschbach, D. Lacy, “Hydrogenative catalysis with three-coordinate zinc complexessupported with PN ligands is enhanced compared to PNP analogs”, Chem. Eur. J., 2022, 28, e202201042. Read the full text here.

  • P. Morgante, H. D. Ludowieg, J. Autschbach, “Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database”, J. Phys. Chem. A, 2022, 126, 2909–2927. Read the full text here.

  • R. Wehmschulte, B. Bayliss, S. Reed, C. Wesenberg, P. Morgante, R. Peverati, S. Neal, C. Chouinard, D. Tolosa, D. Powell, “Zinc Ammonio-dodecaborates: Synthesis, Lewis Acid Strength and Reactivity”, Inorg. Chem, 2022, 61, 7032–7042. Read the full text here.

  • P. Morgante, C. Deluca, T. Jones, G. J. Aldrich, N. Takenaka, R. Peverati, “Steps toward Rationalization of the Enantiomeric Excess of the Sakurai–Hosomi–Denmark Allylation Catalyzed by Biisoquinoline N,N’-Dioxides Using Computations”, Catalysts, 2021, 11, 1487. Read the full text here.

  • E. Epifanovsky et al. “Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package”, J. Chem. Phys., 2021, 155, 084801. Read the full text here.

  • P. Morgante, C. Guruge, Y. P. Ouedraogo, N. Nesnas, R. Peverati, “Competition between cyclization and unusual Norrish type I and type II nitro-acyl migration pathways in the photouncaging of 1-acyl-7-nitroindoline revealed by computations”, Scientific Reports, 2021, 11, 1396. Read the full text here. It was also featured on the university’s website.

  • P. Morgante, R. Peverati, “CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds”, Chem. Phys. Lett., 2021, 765, 138281. Read the full text here or on ChemRxiv.

  • P. Morgante, R. Peverati, “The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations”, Int. J. Quantum. Chem., 2020, 120, e26332. Read the full text here.

  • P. Morgante, B. Captain, C. D. Chouinard, R. Peverati, N. Takenaka, “Synthesis of electrophilic N-heterocyclic carbenes based on azahelicene”, Tetrahedron Lett., 2020, 61, 152143. Read the full text here.

  • P. Morgante, R. Peverati, “Statistically representative databases for density functional theory via data science”, Phys. Chem. Chem. Phys., 2019, 21, 19092–19103. Read the full text here.

  • P. Morgante, R. Peverati, “ACCDB: A collection of Chemistry DataBases for broad computational purposes”, J. Comput. Chem., 2019, 40, 839–848. Read the full text here.

  • P. Morgante, S. Dughera, G. Ghigo, “Aerobic CuCl2-catalyzed dehydrogenative cross-coupling of tertiary amines. A combined computational and experimental study”, J. Phys. Chem. A, 2019, 123, 2796–2814. Read the full text here.

  • C. Reep, P. Morgante, R. Peverati, N. Takenaka, “Axial-Chiral Biisoquinoline N,N′-Dioxides Bearing Polar Aromatic C-H Bonds as Catalysts in Sakurai-Hosomi-Denmark Allylation”, Org. Lett., 2018, 20, 5757–5761. Read the full text here.

  • M. Barbero, S. Cadamuro, S. Dughera, G. Ghigo, D. Marabello, P. Morgante, “Efficient alkylation of cyclic silyl enol ethers by diarylmethylium salts”, Tetrahedron Lett., 2016, 57, 4758–4762. Read the full text here.