| Year |
Citation |
Score |
| 2023 |
Morgante P, Autschbach J. Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO-HOMO Inversion. Journal of Chemical Theory and Computation. PMID 37345733 DOI: 10.1021/acs.jctc.3c00256 |
0.498 |
|
| 2023 |
Saju A, Gunasekera PS, Morgante P, MacMillan SN, Autschbach J, Lacy DC. Experimental and Computational Determination of a M-Cl Homolytic Bond Dissociation Free Energy: Mn(III)Cl-Mediated C-H Cleavage and Chlorination. Journal of the American Chemical Society. PMID 37279382 DOI: 10.1021/jacs.3c03651 |
0.473 |
|
| 2023 |
Morgante P, Autschbach J. Density-Corrected Density Functional Theory for Molecular Properties. The Journal of Physical Chemistry Letters. 4983-4989. PMID 37220345 DOI: 10.1021/acs.jpclett.3c00953 |
0.509 |
|
| 2023 |
Morgante P, Peverati R. Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins. Molecules (Basel, Switzerland). 28. PMID 37110720 DOI: 10.3390/molecules28083487 |
0.663 |
|
| 2023 |
Dhbaibi K, Morgante P, Vanthuyne N, Autschbach J, Favereau L, Crassous J. Low-Temperature Luminescence in Organic Helicenes: Singlet versus Triplet State Circularly Polarized Emission. The Journal of Physical Chemistry Letters. 1073-1081. PMID 36700562 DOI: 10.1021/acs.jpclett.2c03831 |
0.403 |
|
| 2022 |
Paul S, Morgante P, MacMillan SN, Autschbach J, Lacy D. Hydrogenative catalysis with three-coordinate zinc complexes supported with PN ligands is enhanced compared to PNP analogs. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 35522212 DOI: 10.1002/chem.202201042 |
0.432 |
|
| 2022 |
Morgante P, Ludowieg HD, Autschbach J. Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database. The Journal of Physical Chemistry. A. 126: 2909-2927. PMID 35512708 DOI: 10.1021/acs.jpca.2c00951 |
0.479 |
|
| 2022 |
Wehmschulte RJ, Bayliss B, Reed S, Wesenberg C, Morgante P, Peverati R, Neal S, Chouinard CD, Tolosa D, Powell DR. Zinc Ammonio-dodecaborates: Synthesis, Lewis Acid Strength, and Reactivity. Inorganic Chemistry. PMID 35471017 DOI: 10.1021/acs.inorgchem.2c00464 |
0.592 |
|
| 2021 |
Morgante P, Deluca C, Jones TE, Aldrich GJ, Takenaka N, Peverati R. Steps toward Rationalization of the Enantiomeric Excess of the Sakurai-Hosomi-Denmark Allylation Catalyzed by Biisoquinoline N,N'-Dioxides Using Computations. Catalysts (Basel, Switzerland). 11. PMID 36311901 DOI: 10.3390/catal11121487 |
0.653 |
|
| 2021 |
Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Morgante P, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522 |
0.655 |
|
| 2021 |
Morgante P, Guruge C, Ouedraogo YP, Nesnas N, Peverati R. 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. 11: 1396. PMID 33446751 DOI: 10.1038/s41598-020-79701-4 |
0.624 |
|
| 2021 |
Morgante P, Peverati R. CLB18: A new structural database with unusual carbon–carbon long bonds Chemical Physics Letters. 765: 138281. DOI: 10.1016/J.CPLETT.2020.138281 |
0.581 |
|
| 2020 |
Morgante P, Captain B, Chouinard CD, Peverati R, Takenaka N. Synthesis of electrophilic N-heterocyclic carbenes based on azahelicene Tetrahedron Letters. 61: 152143. DOI: 10.1016/J.Tetlet.2020.152143 |
0.665 |
|
| 2020 |
Morgante P, Peverati R. The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations International Journal of Quantum Chemistry. 120. DOI: 10.1002/qua.26332 |
0.639 |
|
| 2019 |
Morgante P, Peverati R. Statistically representative databases for density functional theory via data science. Physical Chemistry Chemical Physics : Pccp. 21: 19092-19103. PMID 31432806 DOI: 10.1039/c9cp03211h |
0.666 |
|
| 2019 |
Morgante P, Peverati R. ACCDB: A collection of chemistry databases for broad computational purposes. Journal of Computational Chemistry. 40: 839-848. PMID 30582189 DOI: 10.1002/jcc.25761 |
0.66 |
|
| 2018 |
Reep C, Morgante P, Peverati R, Takenaka N. Axial-Chiral Biisoquinoline N, N'-Dioxides Bearing Polar Aromatic C-H Bonds as Catalysts in Sakurai-Hosomi-Denmark Allylation. Organic Letters. PMID 30199262 DOI: 10.1021/Acs.Orglett.8B02457 |
0.606 |
|
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