Publications
Google Scholar | ORCID: 0000-0002-2146-9065 | Scopus: 35248936300
Angew. Chem. Int. Ed. 2024, accepted, e202419472.
[open access]
Inorg. Chem. 2024, asap.
Phys. Chem. Chem. Phys. 2024, 26, 23322-23334.
[open access]
149.
Combined Multireference-Multiscale Approach to the Description of Photosynthetic Reaction Centers
J. Chem. Theory Comput. 2024, 20, 7210-7226.
[open access]
Nat. Commun. 2024, 15, 5982.
[open access]
Chem. Sci. 2024, 15, 7767-7780.
[open access]
Chem. Sci. 2024, 15, 7269-7284.
[open access]
J. Am. Chem. Soc. 2024, 146, 9640-9656.
[open access]
ChemPhotoChem 2024, 8, e202300307.
J. Phys. Chem. B 2024, 128, 1333-1349.
[open access]
Chem. Eur. J. 2024, 30, e202302924.
[open access]
J. Am. Chem. Soc. 2023, 145, 25579-25594.
[open access]
140.
Reaction Center Excitation in Photosystem II: from Multiscale Modeling to Functional Principles
Acc. Chem. Res. 2023, 56, 2921-2932.
[open access]
Science 2023, 382, 547-553.
Chem. Sci. 2023, 14, 9503-9516.
[open access]
137.
Structure and flexibility of copper-modified DNA G-quadruplexes investigated by 19F ENDOR at 34 GHz
Chem. Eur. J. 2023, 29, e202302527.
[open access]
J. Comput. Aided Mol. Des. 2023, 37, 607–656.
[open access]
J. Am. Chem. Soc. 2023, 145, 10604-10621.
[open access]
Nature 2023, 617, 468-469.
Angew. Chem. Int. Ed. 2023, 62, e202216276.
[open access]
Dalton Trans. 2023, 52, 1582-1594.
[open access]
Angew. Chem. Int. Ed. 2023, 62, e202214899. [open access]
Protein Sci. 2023, 32, e4537.
FEBS Lett. 2023, 597, 6-29. [open access]
J. Am. Chem. Soc. 2022, 144, 22035-22050. [open access]
J. Am. Chem. Soc. 2022, 144, 14489-14504. [open access]
J. Chem. Theory Comput. 2022, 18, 3538-3548. [open access]
Inorg. Chem. 2022, 61, 8022-8035. [open access]
Magnetochemistry 2022, 8, 36. [open access]
Angew. Chem. Int. Ed. 2022, 61, e202201248. [open access]
Angew. Chem. Int. Ed. 2022, 61, e202200356. [open access]
J. Chem. Theory Comput. 2022, 18, 1619-1632. [open access]
J. Am. Chem. Soc. 2021, 143, 21410-21415. [open access]
Phys. Chem. Chem. Phys. 2021, 23, 24677-24684.
[open access]
in Hydrogen Production and Energy Transition (Vol. 1 of Energy, Environment and New Materials), Ed: M. Van de Voorde. De Gruyter, Berlin, 2021, 427-468.
Theor. Chem. Acc. 2021, 140, 139.
[open access]
116.
Redox Isomerism in the S3 State of the Oxygen-Evolving Complex Resolved by Coupled Cluster Theory
Polyhedron 2021, 208, 115399.
Polyhedron 2021, 207, 115374.
Nat. Chem. 2021, 13, 587-593.
Angew. Chem. Int. Ed. 2021, 60, 13493-13499. [open access]
Crystals 2021, 11, 512. [open access]
Inorg. Chem. 2021, 60, 7399-7412. [open access]
Chem. Commun. 2021, 57, 3952-3974. [Cover article] [open access]
J. Am. Chem. Soc. 2021, 143, 6560-6577. [open access]
in Solar-to-Chemical Conversion: Photocatalytic and Photoelectrochemical Processes, Ed: H. Sun. Wiley-VCH, Weinheim, 2021, 41-76.
Chem. Sci. 2021, 12, 4463-4476. [open access]
J. Chem. Theory Comput. 2021, 17, 1858-1873. [open access]
Angew. Chem. Int. Ed. 2021, 60, 3156-3162. [open access]
Angew. Chem. Int. Ed. 2021, 60, 2379-2384.
ChemPhysChem 2020, 21, 2667-2679. [open access]
J. Am. Chem. Soc. 2020, 142, 18174-18190. [open access]
J. Phys. Chem. B 2020, 124, 8761–8771. [open access]
99.
Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II
Chem. Phys. Lett. 2020, 753, 137629.
J. Comput. Chem. 2020, 41, 1842-1849. [open access]
Mol. Phys. 2020, 118, e1764644. [open access]
Dalton Trans. 2020, 49, 6478-6487. [open access]
Annu. Rev. Biochem. 2020, 89, 795-820.
Inorg. Chem. 2020, 59, 3666-3676.
Inorg. Chem. 2019, 58, 16292-16301.
[Cover article] [open access]
J. Phys. Chem. Lett. 2019, 10, 6762-6770.
Magnetochemistry 2019, 5, 69.
[open access]
J. Inorg. Biochem. 2019, 199, 110797.
Inorganics 2019, 7, 57.
[open access]
(Special Issue: Applications of Density Functional Theory in Inorganic Chemistry)
(Special Issue: Applications of Density Functional Theory in Inorganic Chemistry)
J. Phys. Chem. A 2019, 123, 5081-5090.
[Cover article] [open access]
J. Phys. Chem. B 2019, 123, 3068-3078.
[open access]
Adv. Theory Simul. 2019, 1800201.
J. Am. Chem. Soc. 2019, 141, 3217-3231.
[open access]
J. Chem. Theory Comput. 2019, 15, 938-948.
[open access]
in Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints, Eds: E. Broclawik, T. Borowski, M. Radoń. Springer, Berlin, 2019, 91-120.
ACS Catal. 2018, 8, 9477-9507.
J. Comput. Chem. 2018, 39, 2439-2451.
J. Chem. Theory Comput. 2018, 14, 4733-4746.
J. Chem. Theory Comput. 2018, 14, 166-179.
J. Am. Chem. Soc. 2017, 139, 14340-14343.
[Cover article]
J. Am. Chem. Soc. 2017, 139, 14412-14424.
Inorg. Chem. 2017, 56, 3875-3888.
Green Chem. 2017, 19, 2309-2325.
[open access]
Organometallics, 2016, 35, 3970–3980.
[ACS Editors' Choice]
Dalton Trans. 2016, 45, 18900-18908.
Chem. Sci. 2016, 7, 6463-6476.
[open access]
J. Catal. 2016, 344, 768-777.
J. Chem. Theory Comput. 2016, 12, 2272-2284.
J. Chem. Theory Comput. 2016, 12, 1148-1156.
Phys. Chem. Chem. Phys. 2016, 18, 10739-10750.
Curr. Opin. Chem. Biol. 2016, 31, 113-119.
Inorg. Chem. 2016, 55, 488-501.
Chem. Sci. 2016, 7, 72-84. [Cover article]
in Top. Curr. Chem., Eds: C. Chen, H. Tüysüz. Springer, Berlin, 2016, 371, 23-48.
62.
Resolving the manganese oxidation states in the oxygen-evolving catalyst of natural photosynthesis
Isr. J. Chem. 2015, 55, 1219-1232.
J. Am. Chem. Soc. 2015, 137, 12815-12834.
J. Phys. Chem. B 2015, 119, 13904-13921.
J. Am. Chem. Soc. 2015, 137, 8644-8653.
Dalton Trans. 2015, 44, 12757-12770.
Chem. Sci. 2015, 6, 1676-1695.
[open access]
(Highlighted in RSC's Chemistry World, in Comp. Chem. Highlights, and in Scientific American)
(Highlighted in RSC's Chemistry World, in Comp. Chem. Highlights, and in Scientific American)
Interface Focus 2015, 5, 20150009.
Inorg. Chem. 2014, 53, 11785-11793.
54.
Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation
Science 2014, 345, 804-808.
J. Am. Chem. Soc. 2014, 136, 13399-13409.
WIREs Comput. Mol. Sci. 2014, 4, 363-374.
Phys. Chem. Chem. Phys. 2014, 16, 11901-11910. [open access]
Phys. Chem. Chem. Phys. 2014, 16, 11877-11892. [open access]
in Encyclopedia of Inorganic and Bioinorganic Chemistry, Ed: A. Messerschmidt. John Wiley & Sons 2014 online edition.
Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 15561-15566.
J. Chem. Theory Comput. 2013, 9, 3832-3842.
J. Am. Chem. Soc. 2013, 135, 5726-5739.
Acc. Chem. Res. 2013, 46, 1588-1596.
in Chemical Energy Storage (Ed: R. Schlögl), De Gruyter: Berlin, 2013, 353-377.
Theor. Chem. Acc. 2012, 131, 1292.
Angew. Chem., Int. Ed. 2012, 51, 9935-9940. [VIP paper, cover article]
J. Chem. Theory Comput. 2012, 8, 2630-2645.
[Featured in Computational Chemistry Highlights]
J. Am. Chem. Soc. 2011, 133, 19743-19757.
Organometallics 2011, 30, 6458-6465.
Biochim. Biophys. Acta-Bioenerg. 2011, 1807, 829-840.
Inorg. Chem. 2011, 50, 7460-7477.
J. Chem. Theory Comput. 2011, 7, 677-684.
J. Am. Chem. Soc. 2011, 133, 3635-3648.
Faraday Discuss. 2011, 148, 229-238. [Top-10 most read]
Adv. Inorg. Chem. 2010, 62, 301-349.
32.
C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium
J. Am. Chem. Soc. 2010, 132, 14239-14250.
Dalton Trans. 2010, 39, 4959-4967.
Energy Environ. Sci. 2010, 3, 924-938.
Angew. Chem. Int. Ed. 2010, 49, 3367-3370.
Inorg. Chem. 2009, 48, 10281-10288.
J. Chem. Theory Comput. 2009, 5, 2229-2238.
Phys. Chem. Chem. Phys. 2009, 11, 6788-6798. [Cover article]
Inorg. Chem. 2009, 48, 7251-7260.
Photosynth. Res. 2009, 102, 443-453. [open access]
Chem.-Eur. J. 2009, 15, 5108-5123.
Organometallics 2009, 28, 940-943.
J. Chem. Theory Comput. 2008, 4, 1449-1459.
Dalton Trans. 2008, 3753-3758.
J. Chem. Theory Comput. 2008, 4, 908-919.
Organometallics 2008, 27, 1128-1134.
17.
A re-evaluation of the two-step spin crossover in the trinuclear cation [Co3(dipyridylamido)4Cl2]+
Dalton Trans. 2008, 608-614.
Chem. Commun. 2008, 856-858.
J. Chem. Theory Comput. 2007, 3, 1329-1336.
14.
Evidence for a SN2-type pathway for phosphine exchange in phosphine-phosphenium cations,
[R2P–PR'3]+
Chem.-Eur. J. 2007, 13, 6967-6974.
Organometallics 2007, 26, 1473-1482.
Organometallics 2006, 25, 5990-5995.
Angew. Chem. Int. Ed. 2006, 45, 6685-6689.
J. Am. Chem. Soc. 2006, 128, 6376-6390.
J. Am. Chem. Soc. 2006, 128, 4128-4135.
Angew. Chem. Int. Ed. 2006, 45, 3628-3631.
7.
Computational studies of palladium catalysts for cross-coupling reactions
in Science and Supercomputing in Europe, Ed: P. Alberigo, G. Erbacci, F. Garofalo.
CINECA: Bologna, 2006, 144-150.
CINECA: Bologna, 2006, 144-150.
Chem. Commun. 2006, 1375-1377.
5.
Bistability in metal cluster compounds.
Chemtracts - Inorg. Chem. 2005, 629-636.
Dalton Trans. 2004, 2080-2086.
Collect. Czech. Chem. Comm. 2004, 69, 13-33.
Inorg. Chem., 2003 42, 7734-7736.
J. Phys. Chem. A 2002, 106, 1425-1440.