| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 644 | 2021 |
| The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations P Morgante, R Peverati International Journal of Quantum Chemistry, e26332, 2020 | 78 | 2020 |
| ACCDB: A collection of chemistry databases for broad computational purposes P Morgante, R Peverati Journal of Computational Chemistry 40 (6), 839-848, 2019 | 52 | 2019 |
| Statistically representative databases for density functional theory via data science P Morgante, R Peverati Physical Chemistry Chemical Physics 21 (35), 19092-19103, 2019 | 24 | 2019 |
| Axial-Chiral Biisoquinoline N,N′-Dioxides Bearing Polar Aromatic C-H Bonds as Catalysts in Sakurai-Hosomi-Denmark Allylation C Reep, P Morgante, R Peverati, N Takenaka Organic letters 20 (18), 5757-5761, 2018 | 24 | 2018 |
| Dithia [9] helicenes: Molecular design, surface imaging, and circularly polarized luminescence with enhanced dissymmetry factors BC Baciu, PJ Bronk, T de Ara, R Rodriguez, P Morgante, N Vanthuyne, ... Journal of Materials Chemistry C 10 (38), 14306-14318, 2022 | 15 | 2022 |
| Low-temperature luminescence in organic helicenes: Singlet versus triplet state circularly polarized emission K Dhbaibi, P Morgante, N Vanthuyne, J Autschbach, L Favereau, ... The Journal of Physical Chemistry Letters 14 (4), 1073-1081, 2023 | 13 | 2023 |
| CLB18: A new structural database with unusual carbon–carbon long bonds P Morgante, R Peverati Chemical Physics Letters 765, 138281, 2021 | 10 | 2021 |
| Aerobic CuCl2-Catalyzed Dehydrogenative Cross-Coupling of Tertiary Amines. A Combined Computational and Experimental Study P Morgante, S Dughera, G Ghigo The Journal of Physical Chemistry A 123 (13), 2796-2814, 2019 | 9 | 2019 |
| Zinc ammonio-dodecaborates: Synthesis, Lewis acid strength, and reactivity RJ Wehmschulte, B Bayliss, S Reed, C Wesenberg, P Morgante, ... Inorganic Chemistry 61 (18), 7032-7042, 2022 | 8 | 2022 |
| Synthesis of electrophilic N-heterocyclic carbenes based on azahelicene P Morgante, B Captain, CD Chouinard, R Peverati, N Takenaka Tetrahedron Letters 61 (30), 152143, 2020 | 7 | 2020 |
| Efficient alkylation of cyclic silyl enol ethers by diarylmethylium salts M Barbero, S Cadamuro, S Dughera, G Ghigo, D Marabello, P Morgante Tetrahedron Letters 57 (42), 4758-4762, 2016 | 5 | 2016 |
| Negative solvatochromism and sign inversion of circularly polarized luminescence in chiral exciplexes as a function of solvent polarity P Sumsalee, P Morgante, G Pieters, J Crassous, J Autschbach, ... Journal of Materials Chemistry C 11 (25), 8514-8523, 2023 | 4 | 2023 |
| Hydrogenative Catalysis with Three‐Coordinate Zinc Complexes Supported with PN Ligands is Enhanced Compared to PNP Analogs S Paul, P Morgante, SN MacMillan, J Autschbach, DC Lacy Chemistry–A European Journal 28 (40), e202201042, 2022 | 4 | 2022 |
| Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database P Morgante, HD Ludowieg, J Autschbach The Journal of Physical Chemistry A 126 (19), 2909-2927, 2022 | 4 | 2022 |
| Experimental and Computational Determination of a M–Cl Homolytic Bond Dissociation Free Energy: Mn (III) Cl-Mediated C–H Cleavage and Chlorination A Saju, PS Gunasekera, P Morgante, SN MacMillan, J Autschbach, ... Journal of the American Chemical Society 145 (24), 13384-13391, 2023 | 3 | 2023 |
| Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins P Morgante, R Peverati Molecules 28 (8), 3487, 2023 | 3 | 2023 |
| 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 P Morgante, C Guruge, YP Ouedraogo, N Nesnas, R Peverati Scientific Reports 11 (1), 1396, 2021 | 3 | 2021 |
| Strategies to calculate fukui functions and applications to radicals with SOMO–HOMO inversion P Morgante, J Autschbach Journal of Chemical Theory and Computation 19 (13), 3929-3942, 2023 | 2 | 2023 |
| Density-corrected density functional theory for molecular properties P Morgante, J Autschbach The Journal of Physical Chemistry Letters 14 (21), 4983-4989, 2023 | 2 | 2023 |
Roberto PeveratiFlorida Institute of TechnologyVerified email at fit.edu
