| Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of chemical physics 152 (21), 2020 | 409 | 2020 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 19 (20), 6933-6991, 2023 | 138 | 2023 |
| A diuranium carbide cluster stabilized inside a C80 fullerene cage X Zhang, W Li, L Feng, X Chen, A Hansen, S Grimme, S Fortier, ... Nature communications 9 (1), 2753, 2018 | 81 | 2018 |
| Ab initio study of covalency in the ground versus core-excited states and X-ray absorption spectra of actinide complexes DC Sergentu, TJ Duignan, J Autschbach The journal of physical chemistry letters 9 (18), 5583-5591, 2018 | 73 | 2018 |
| Understanding and controlling the emission brightness and color of molecular cerium luminophores Y Qiao, DC Sergentu, H Yin, AV Zabula, T Cheisson, A McSkimming, ... Journal of the American Chemical Society 140 (13), 4588-4595, 2018 | 72 | 2018 |
| Use of 15 N NMR spectroscopy to probe covalency in a thorium nitride SL Staun, DC Sergentu, G Wu, J Autschbach, TW Hayton Chemical science 10 (26), 6431-6436, 2019 | 69 | 2019 |
| Computational determination of the dominant triplet population mechanism in photoexcited benzophenone DC Sergentu, R Maurice, RWA Havenith, R Broer, D Roca-Sanjuán Physical Chemistry Chemical Physics 16 (46), 25393-25403, 2014 | 61 | 2014 |
| Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates D Teze, DC Sergentu, V Kalichuk, J Barbet, D Deniaud, N Galland, ... Scientific Reports 7 (1), 2579, 2017 | 59 | 2017 |
| Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages J Zhuang, L Abella, DC Sergentu, YR Yao, M Jin, W Yang, X Zhang, X Li, ... Journal of the American Chemical Society 141 (51), 20249-20260, 2019 | 50 | 2019 |
| Scrutinizing “Invisible” astatine: A challenge for modern density functionals DC Sergentu, G David, G Montavon, R Maurice, N Galland Journal of Computational Chemistry 37 (15), 1345-1354, 2016 | 50 | 2016 |
| Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)2− over At− in Basic Conditions DC Sergentu, D Teze, A Sabatié‐Gogova, C Alliot, N Guo, F Bassal, ... Chemistry–A European Journal 22 (9), 2964-2971, 2016 | 49 | 2016 |
| Compression of curium pyrrolidine-dithiocarbamate enhances covalency JM Sperling, EJ Warzecha, C Celis-Barros, DC Sergentu, X Wang, ... Nature 583 (7816), 396-399, 2020 | 45 | 2020 |
| Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy DC Sergentu, GT Kent, SL Staun, X Yu, H Cho, J Autschbach, TW Hayton Inorganic Chemistry 59 (14), 10138-10145, 2020 | 40 | 2020 |
| Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L3‐edge Puzzle DC Sergentu, CH Booth, J Autschbach Chemistry–A European Journal 27 (25), 7239-7251, 2021 | 36 | 2021 |
| Isolation and characterization of a covalent CeIV-Aryl complex with an anomalous 13C chemical shift GB Panetti, DC Sergentu, MR Gau, PJ Carroll, J Autschbach, PJ Walsh, ... Nature Communications 12 (1), 1713, 2021 | 35 | 2021 |
| Ab Initio Analysis of Metal–Ligand Bonding in An(COT)2 with An=Th, U in Their Ground‐ and Core‐Excited States G Ganguly, DC Sergentu, J Autschbach Chemistry–A European Journal 26 (8), 1776-1788, 2020 | 31 | 2020 |
| Homoleptic aryl complexes of uranium (IV) NJ Wolford, DC Sergentu, WW Brennessel, J Autschbach, ML Neidig Angewandte Chemie International Edition 58 (30), 10266-10270, 2019 | 27 | 2019 |
| Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions YN Heit, DC Sergentu, J Autschbach Physical Chemistry Chemical Physics 21 (10), 5586-5597, 2019 | 27 | 2019 |
| Covalency in actinide (IV) hexachlorides in relation to the chlorine K-edge X-ray absorption structure DC Sergentu, J Autschbach Chemical Science 13 (11), 3194-3207, 2022 | 25 | 2022 |
| Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials A Ramanathan, J Kaplan, DC Sergentu, JA Branson, M Ozerov, ... Nature communications 14 (1), 3134, 2023 | 24 | 2023 |
