| Computational studies of synthetically relevant homogeneous organometallic catalysis involving Ni, Pd, Ir, and Rh: an overview of commonly employed DFT methods and mechanistic … T Sperger, IA Sanhueza, I Kalvet, F Schoenebeck Chemical Reviews 115 (17), 9532-9586, 2015 | 562 | 2015 |
| Fundamental studies and development of nickel-catalyzed trifluoromethylthiolation of aryl chlorides: active catalytic species and key roles of ligand and traceless MeCN … G Yin, I Kalvet, U Englert, F Schoenebeck Journal of the American Chemical Society 137 (12), 4164-4172, 2015 | 280 | 2015 |
| Generalized biomolecular modeling and design with RoseTTAFold All-Atom R Krishna, J Wang, W Ahern, P Sturmfels, P Venkatesh, I Kalvet, GR Lee, ... Science 384 (6693), eadl2528, 2024 | 237 | 2024 |
| Trifluoromethylthiolation of aryl iodides and bromides enabled by a bench‐stable and easy‐to‐recover dinuclear palladium (I) catalyst G Yin, I Kalvet, F Schoenebeck Angewandte Chemie International Edition 54 (23), 6809-6813, 2015 | 195 | 2015 |
| Direct α-alkylation of primary aliphatic amines enabled by CO2 and electrostatics J Ye, I Kalvet, F Schoenebeck, T Rovis Nature chemistry 10 (10), 1037-1041, 2018 | 187 | 2018 |
| Lewis Acid Assisted Nickel‐Catalyzed Cross‐Coupling of Aryl Methyl Ethers by C− O Bond‐Cleaving Alkylation: Prevention of Undesired β‐Hydride Elimination X Liu, CC Hsiao, I Kalvet, M Leiendecker, L Guo, F Schoenebeck, ... Angewandte Chemie International Edition 55 (20), 6093-6098, 2016 | 153 | 2016 |
| Rapid Room‐Temperature, Chemoselective C− C Coupling of Poly (pseudo) halogenated Arenes Enabled by Palladium (I) Catalysis in Air I Kalvet, G Magnin, F Schoenebeck Angewandte Chemie International Edition 56 (6), 1581-1585, 2017 | 132 | 2017 |
| When weaker can be tougher: the role of oxidation state (I) in P-vs N-ligand-derived Ni-catalyzed trifluoromethylthiolation of aryl halides I Kalvet, Q Guo, GJ Tizzard, F Schoenebeck ACS catalysis 7 (3), 2126-2132, 2017 | 123 | 2017 |
| Palladium(I) Dimer Enabled Extremely Rapid and Chemoselective Alkylation of Aryl Bromides over Triflates and Chlorides in Air I Kalvet, T Sperger, T Scattolin, G Magnin, F Schoenebeck Angewandte Chemie International Edition 56 (25), 7078-7082, 2017 | 121 | 2017 |
| Nickel-catalyzed trifluoromethylthiolation of Csp2–O bonds AB Dürr, G Yin, I Kalvet, F Napoly, F Schoenebeck Chemical science 7 (2), 1076-1081, 2016 | 112 | 2016 |
| Divergent reactivity of a dinuclear (NHC) Nickel (I) catalyst versus nickel (0) enables chemoselective trifluoromethylselenolation AB Dürr, HC Fisher, I Kalvet, KN Truong, F Schoenebeck Angewandte Chemie International Edition 56 (43), 13431-13435, 2017 | 109 | 2017 |
| Mild and selective base-free C–H arylation of heteroarenes: experiment and computation HPL Gemoets, I Kalvet, AV Nyuchev, N Erdmann, V Hessel, ... Chemical Science 8 (2), 1046-1055, 2017 | 94 | 2017 |
| Kinetic and computational studies on Pd (I) dimer-mediated halogen exchange of aryl iodides I Kalvet, KJ Bonney, F Schoenebeck The Journal of Organic Chemistry 79 (24), 12041-12046, 2014 | 60 | 2014 |
| Improving protein expression, stability, and function with ProteinMPNN KH Sumida, R Núñez-Franco, I Kalvet, SJ Pellock, BIM Wicky, LF Milles, ... Journal of the American Chemical Society 146 (3), 2054-2061, 2024 | 59 | 2024 |
| Site‐Selective, Modular Diversification of Polyhalogenated Aryl Fluorosulfates (ArOSO2F) Enabled by an Air‐Stable PdI Dimer M Mendel, I Kalvet, D Hupperich, G Magnin, F Schoenebeck Angewandte Chemie International Edition 59 (5), 2115-2119, 2020 | 58* | 2020 |
| Selective ortho‐Functionalization of Adamantylarenes Enabled by Dispersion and an Air‐Stable Palladium(I) Dimer I Kalvet, K Deckers, I Funes‐Ardoiz, G Magnin, T Sperger, M Kremer, ... Angewandte Chemie 132 (20), 7795-7799, 2020 | 39 | 2020 |
| Design of heme enzymes with a tunable substrate binding pocket adjacent to an open metal coordination site I Kalvet, M Ortmayer, J Zhao, R Crawshaw, NM Ennist, C Levy, A Roy, ... Journal of the American Chemical Society 145 (26), 14307-14315, 2023 | 36 | 2023 |
| NMR and DFT Study of the Copper (I)‐Catalyzed Cycloaddition Reaction: H/D Scrambling of Alkynes and Variable Reaction Order of the Catalyst I Kalvet, J Tammiku‐Taul, U Mäeorg, K Tämm, P Burk, L Sikk ChemCatChem 8 (10), 1804-1808, 2016 | 24 | 2016 |
| Atropisomerism in tertiary biaryl 2-amides: a study of Ar–CO and Ar–Ar′ rotational barriers M Lorentzen, I Kalvet, F Sauriol, T Rantanen, KB Jørgensen, V Snieckus The Journal of Organic Chemistry 82 (14), 7300-7308, 2017 | 17 | 2017 |
| Computational design of serine hydrolases A Lauko, SJ Pellock, I Anischanka, KH Sumida, D Juergens, W Ahern, ... bioRxiv, 2024 | 2 | 2024 |
Scattolin ThomasRWTH Aachen UniversityVerified email at rwth-aachen.de
