PUBLICATIONS
56/ Experimental Evidence and Mechanistic Description of the Phenolic H-Transfer to the Cu2O2 Active Site of oxy-Tyrosinase
Kipouros I., Stańczak A., Dunietz E. M., Ginsbach J. W., Srnec M., Rulíšek L., Solomon E. I.
J. Am. Chem. Soc., 2023, 145, 22866-22870
Go to publication [DOI: 10.1021/ jacs.3c07450] >
58/ Elucidation of factors shaping reactivity of 5'-deoxyadenosyl – a prominent organic radical in biology
Wojdyla Z., Maldonado-Domínguez M., Bharadwaz P., Culka M., Srnec M.
Phys. Chem. Chem. Phys., 2024
Go to publication [DOI:10.1039/D4SC01507J] >
57/ Radical ligand transfer: mechanism and reactivity governed by three-component thermodynamics
Wojdyla Z., Srnec M.
Chem. Sci., 2024, 15, 8459-8471
Go to publication [DOI:10.1039/D4SC01507J] >
56/ Experimental Evidence and Mechanistic Description of the Phenolic H-Transfer to the Cu2O2 Active Site of oxy-Tyrosinase
Kipouros I., Stańczak A., Dunietz E. M., Ginsbach J. W., Srnec M., Rulíšek L., Solomon E. I.
J. Am. Chem. Soc., 2023, 145, 22866-22870
Go to publication [DOI: 10.1021/ jacs.3c07450] >
55/ Reactivity Factors in Catalytic Methanogenesis and Their Tuning upon Coenzyme F430 Biosynthesis
Bharadwaz P., Maldonado-Domínguez M., Chalupský J., Srnec M.
J. Am. Chem. Soc., 2023, 145, 9039–9051
Go to publication [DOI: 10.1021/jacs.3c00469] >
54/ Quantifiable polarity match effect on C-H bond cleavage reactivity and its limits in reaction design
Maldonado-Domínguez M., Srnec M.
Dalton Trans., 2023, 52, 1399-1412
Go to publication [DOI: 10.1039/D2DT04018B] >
53/ H-Atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with Their Counteracting Effects on Barriers
Maldonado-Domínguez M., Srnec M.
Inorg. Chem. 2022, 61, 18811–18822
Go to publication [DOI: 10.1021/acs.inorgchem.2c03269] >
52/ Bifurcating Reactions: Distribution of Products from Energy Distribution in a Shared Reactive Mode
Bharadwaz, P., Maldonado-Domínguez, M., Srnec M.
Chem. Sci. 2021, 12, 12682-12694.
Go to publication [DOI: 10.1039/D1SC02826J] >
51/ Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes
Chalupský J., Srnec M.
J. Phys. Chem. A 2021, 125, 2276–2283
Go to publication [DOI: 10.1021/acs.jpca.0c11237] >
50/ Interpretation of Exchange Interaction through Orbital Entanglement
Chalupský J., Srnec M., Yanai T.
J. Phys. Chem. Lett. 2021, 12, 1268–1274.
Go to publication [DOI: 10.1021/acs.jpclett.0c03652] >
49/ From Synthetic to Biological Fe4S4 Complexes: Redox Properties Correlated to Function of Radical S-Adenosylmethionine Enzymes
Bím D., Alonso-Gil S., Srnec M.
ChemPlusChem 2020, 85, 2534– 2541.
Go to publication [DOI: 10.1002/cplu.202000663] >
48/ Nuclear Resonance Vibrational Spectroscopic Definition of the Facial Triad Fe(IV)=O Intermediate in Taurine Dioxygenase: Evaluation of Structural Contributions to Hydrogen Atom Abstraction
Srnec M., Iyer S. R., Dassama L. M. K., Park K., Wong S. D., Sutherlin K. D., Yoda Y., Kobayashi Y., Kurokuzu M., Saito M., Seto M., Krebs C., Bollinger Jr. J. M., Solomon E. I.
J. Am. Chem. Soc. 2020, 142, 18886-18896.
Go to publication [DOI: 10.1021/jacs.0c08903] >
47/ Multireference Ground and Excited State Electronic Structures of Free-versus Iron Porphyrin-Carbenes
Stroscio G. D., Srnec, M., Hadt, R. G.
Inorg. Chem. 2020, 59, 13, 8707-8715.
Go to publication [DOI: 10.1021/acs.inorgchem.0c00249] >
46/ Proton-Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9 Desaturase
Bím D., Chalupský J., Culka M., Solomon E. I., Rulíšek L., Srnec M.
J. Am. Chem. Soc. 2020, 142, 10412-10423.
Go to publication [DOI: 10.1021/jacs.0c01786] >
45/ Understanding and Predicting Post H-Atom Abstraction Selectivity through Reactive Mode Composition Factor Analysis
Maldonado-Domínguez M., Srnec M.
J. Am. Chem. Soc. 2020, 142, 8, 3947-3958.
Go to publication [DOI: 10.1021/jacs.9b12800] >
44/ Reactive mode composition factor analysis of transition states: the case of coupled electron-proton transfers
Maldonado-Domínguez M., Bím, D., Fučík R., Čurík R., Srnec M.
Phys. Chem. Chem. Phys. 2019, 21, 24912-24918.
Go to publication [DOI: 10.1039/c9cp05131g] >
43/ Dissecting the Temperature Dependence of Electron-Proton Transfer Reactivity
Bím D.,Maldonado-Domínguez M., Fučík R., Srnec M.
J. Phys. Chem. C 2019, 123, 35, 21422-21428.
Go to publication [DOI: 10.1021/acs.jpcc.9b07375] >
42/ M-O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)-Oxyl and Cobalt(III)-Oxo Complexes
Andris E., Navrátil R., Jašík J., Srnec M., Rodríguez, M., Costas M., Roithová J.
Angew. Int. Chem. Ed. 2019, 58, 9619-9624.
Go to publication [DOI: 10.1002/anie.201904546] >
41/ Chemoselectivity in the Oxidation of Cycloalkenes with a Non-Heme Iron(IV)-Oxo-Chloride Complex: Epoxidation vs. Hydroxylation Selectivity
Terencio T., Andris E., Gamba I., Srnec M., Costas M., Roithová J.
J. Am. Soc. Mass Spectr. 2019, 30, 1923-1933.
Go to publication [DOI: 10.1007/s13361-019-02251-1] >
40/ Experimentally Calibrated Analysis of the Electronic Structure of CuO+: Implications for Reactivity
Srnec M., Navrátil, R., Andris, E., Jašík, J., Roithová J.
Angew. Chem. Int. Ed. 2018, 57, 17053-17057.
Go to publication [DOI: 10.1002/anie.201811362] >
Cover Picture [pdf]
39/ Nuclear Resonance Vibrational Spectroscopy Definition of O2 Intermediates in an Extradiol Dioxygenase: Correlation to Crystallography and Reactivity
Sutherlin K.D., Wasada-Tsutsui Y., Mbughuni M. M., Rogers M. S., Park K., Liu L. V., Kwak Y., Srnec M., Böttger L. H., Frenette M., Yoda Y., Kobayashi Y., Kurokuzu M., Saito M., Seto M., Hu M., Zhao J., Alp E. E., Lipscomb J. D., Solomon E. I.
J. Am. Chem. Soc. 2018, 140, 16495-16513.
Go to publication [DOI: 10.1021/jacs.8b06517] >
38/ Cesta k selektivní aktivaci inertních vazeb C-H
Bím D., Srnec M.
Chemické listy 2018, 112, 648-654.
Go to publication [pdf] >
37/ Beoynd the classical thermodynamic contributions to hydrogen atom abstraction reactivity
Bím D., Maldonado-Domínguez C., Rulíšek L., Srnec M.
Proc. Natl. Acad. Sci. U.S.A. 2018, 115, E10287-E10294.
Go to publication [DOI:10.1073/pnas.1806399115] >
36/ Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Non-Heme Iron Species
Bím D., Rulíšek L., Srnec M.
J. Phys. Chem. C 2018, 122, 10773-10782.
Go to publication [DOI: 10.1021/acs.jpcc.8b02698] >
35/ NRVS Studies of the Peroxide Shunt Intermediate in a Rieske Dioxygenase and Its Relation to the Native FeIIO2 Reaction.
Sutherlin K.D., Rivard B.S., Böttger L. H., Liu L.V., Rogers M.S., Srnec M., Park K., Yoda Y., Kitao S., Kobayashi Y., Saito M., Seto M., Hu M., Zhao J., Lipscomb J.D., Solomon E.I.
J. Am. Chem. Soc. 2018, 140, 5544-5559.
Go to publication [DOI:10.1021/jacs.8b01822] >
34/ Detection of Indistinct Fe-N Stretching Bands in Iron(V) Nitrides by Photodissociation Spectroscopy
Andris E., Navrátil R., Jašík J., Sabenya G., Costas M., Srnec M., Roithová J.:
Chem. Eur. J. 2018, 24, 5078-5081.
Go to publication [DOI: 10.1002/chem.201705307] >
33/ Spin-State-Controlled Photodissociation of Iron(III) Azide to an Iron(V) Nitride Complex.
Andris E., Navrátil R., Jašík J., Sabenya G., Costas M., Srnec M., Roithová J.:
Angew. Chem. Int. Ed. 2017, 56, 1-5.
Go to publication [DOI: 10.1002/anie.201707420] >
32/ Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF.
Park K., Li, N., Kwak Y., Srnec M., Bell C. B., Liu L. V., Wong S. D., Yoda Y., Kitao S., Seto M., Hu M., Zhao J., Krebs C., Bollinger J. M., Solomon E. I.:
J. Am. Chem. Soc. 2017, 139, 7062-7070.
Go to publication [DOI: 10.1021/jacs.7b02997] >
31/ Chasing the Evasive Fe=O Stretch and the Spin State of the Iron(IV)-Oxo Complexes by Photodissociation Spectroscopy.
Andris E., Navrátil R., Jašík J., Terencio T., Srnec M., Costas M., Roithová J.:
J. Am. Chem. Soc. 2017, 139, 2757-2765.
Go to publication [DOI: 10.1021/jacs.6b12291] >
30/ Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2
Srnec M., Solomon, E. I.:
J. Am. Chem. Soc. 2017, 139, 2396-2407.
Go to publication [DOI: 10.1021/jacs.6b11995] >
29/ Nuclear resonance vibrational spectroscopy and its applications in bioinorganic chemistry.
Srnec M.
Chemické listy 2016, 110, 471-475.
[Jaderná rezonanční vibrační spektroskopie and její použití v bioanorganické chemii]
Go to publication [pdf] >
28/ Theoretical bioinorganic chemistry and spectroscopy.
Bím D., Gutten O., Chalupský J., Srnec M., Rulíšek L.:
[Teoretická bioanorganická chemie a spektroskopie]
Chemické listy 2016, 110, 354-364.
Go to publication [pdf] >
27/ Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H-atom Abstraction Reactivity.
Srnec M., Wong S. D., Matthews M. L., Krebs C., Bollinger J. M., Solomon E. I.:
J. Am. Chem. Soc. 2016, 138, 5110-5122.
Go to publication [DOI: 10.1021/jacs.6b01151] >
26/ Mono and binuclear non-heme iron chemistry from a theoretical perspective
Rokob T. A., Chalupský J., Bím D., Andrikopoulos P. C., Srnec M., Rulíšek :
J. Biol, Inorg. Chem. 2016, 21, 619-644.
Go to publication [DOI: 10.1007/s00775-016-1357-8] >
25/ Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable Temperature H-atom Addition/Abstraction Methodology.
Bím D., Rulíšek L., Srnec M.:
J. Phys. Chem. Lett. 2016, 7, 7-13
Go to publication [DOI: 10.1021/acs.jpclett.5b02452] >
24/ High-Spin and Low-Spin States in {FeNO}7, FeIV=O, and FeIII-OOH Complexes and Their Correlations to Reactivity (BOOK CHAPTER)
Solomon E. I., Sutherlin K. D., Srnec M.:
Book: Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity.
Go to publication [pdf] >
23/ Excited state potential energy surfaces and their interactions in FeIVO active sites.
Srnec M., Wong S. D., Solomon E. I.:
Dalton Trans. 2014, 43, 17567-17577.
Go to publication [DOI: 10.1039/C4DT01366B] >
22/ Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations.
Chalupský, J; Rokob, A. T.; Kurashige, Y.; Yanai, T.; Solomon, E. I.; Rulíšek, L.; Srnec, M.:
J. Am. Chem. Soc. 2014, 136, 15977-15991.
Go to publication [DOI: 10.1021/ja506934k] >
21/ Geometric and electronic structure contributions to function in non-heme iron enzymes.
Solomon E. I., Liu V. L., Light K. M., Srnec, M., Wong, S. D.:
Acc. Chem. Res. 2013, 46, 2725.
Go to publication [DOI: 10.1021/ar400149m] >
20/ Preparation and separation of telechelic carborane-containing poly(ethylene glycol)s.
Matějíček P., Uchman M., Lepšík M., Srnec M., Zedník J., Kozlík P., Kalíková K.:
ChemPlusChem 2013, 78, 528-535.
Go to publication [DOI: 10.1002/cplu.201300046] >
19/ Elucidation of the Iron(IV)-Oxo Intermediate in the Non-Haem Iron Halogenase SyrB2.
Wong, S. D.; Srnec, M.; Matthews M. L.; Liu, L. V.; Kwak, Y.; Park, K.; Bell, C. B.; Alp, E. E.; Zhao, J.; Yoda, Y.; Kitao, S.; Seto, M.; Krebs, C.; Bollinger Jr., J. M.; Solomon, E. I.:
Nature 2013 , 499, 320-323.
Go to publication [DOI: 10.1038/nature12304] >
18/ π-Frontier Molecular Orbitals in S=2 Ferryl Species and Elucidation of Their Contributions to Reactivity.
Srnec M.; Wong,, S. D.; England, J.; Que Jr., L.; Solomon, E. I.:
Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 14326-14331.
Go to publication [DOI: 10.1073/pnas.1212693109] >
17/ On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase.
Shleev S., Andoralov V., Falk M., Reimann C. T., Ruzgas T., Srnec M., Ryde U., Rulíšek L.:
Electroanalysis 2012, 24, 1524-1540.
Go to publication [DOI: 10.1002/elan.201200188] >
16/ Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: Current limits and perspectives.
Rokob T. A., Srnec M., Rulíšek L.:
Dalton Trans. 2012, 41, 5754-5768.
Go to publication [DOI: 10.1039/C2DT12423H] >
15/ Structural and Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus Communis Soluble Δ9 Desaturase.
Srnec M.; Rokob T. A.; Schwarz J.; Kwak Y.; Rulíšek L.; Solomon, E. I.:
Inorg. Chem. 2012, 51, 2806-2820.
Go to publication [DOI: 10.1021/ic2018067] >
14/ Reduction potentials and acidity constants of Mn superoxide dismutase calculated by QM/MM free-energy methods.
Heimdal J., Kaukonen M., Srnec M., Rulíšek L., Ryde U.:
ChemPhysChem 2011, 12, 3337-3347.
Go to publication [DOI: 10.1002/cphc.201100339] >
13/ Reductive cleavage of the O-O bond in multicopper oxidases: A QM/MM and QM study.
Srnec M., Ryde U., Rulíšek L.:
Faraday Discussions 2011, 148, 41-53.
Go to publication [DOI: 10.1039/C004476H] >
12/ Thiocyanation of closo-dodecaborate B12H122-. A novel synthetic route and theoretical elucidation of the reaction mechanism.
Lepšík M., Srnec M., Plešek J., Buděšínský M., Klepetářová B., Hnyk D., Grüner B, Rulíšek L.:
Inorg. Chem. 2010, 49, 5040-5048.
Go to publication [DOI: 10.1021/ic100206y] >
11/ Exo-substituent effects in halogenated icosahedral (B12H122-) and octahedral (B6H62-) closo-borane skeletons: chemical reactivity studied by experimental and quantum chemical methods.
Lepšík M., Srnec M., Hnyk D., Grüner B., Plešek J., Havlas Z., Rulíšek L.:
Collect. Czech Chem. Commun. 2009, 74, 1-27.
Go to publication [pdf] >
10/ Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods.
Srnec M., Aquilante F., Ryde U., Rulíšek L.:
J. Phys. Chem. B 2009, 113, 6074-6086.
Go to publication [DOI: 10.1021/jp810247u] >
9/ Effect of spin-orbit coupling on reduction potentials of octahedral ruthenium(II/III) and osmium(II/III) complexes.
Srnec M., Chalupský J., Fojta M., Zendlová L., Havran L., Hocek M., Kývala M., Rulíšek L.:
J. Am. Chem. Soc. 2008, 130, 10947-10954.
Go to publication [DOI: 10.1021/ja800616s] >
8/ Rozen reaction mechanism of the oxidation of organic molecules with hypofluorous acid.
Srnec M., Ončák M., Zahradník R.:
[Rozenova reakce: Mechanismus oxidace organických molekul kyselinou fluornou]
Chemické listy 2008, 102, 1089-1091.
Go to publication [pdf] >
7/ Are octahedral ruthenium(II/III) and osmium(II/III) complexes always low-spin?
Srnec M., Chalupský J., Rulíšek L.:
Collect. Czech Chem. Commun. 2008, 73, 1231-1244.
Go to publication [pdf] >
6/ Reaction mechanism of oxidation, hydroxylation, and epoxidation by hypofluorous acid: A theoretical study of unusual H-bond-assisted catalysis.
Srnec M., Ončák M., Zahradník R.:
J. Phys. Chem. A 2008, 112, 3631-3637.
Go to publication [DOI: 10.1021/jp711676m] >
5/ Quantum chemical study of hydroxylation of alkanes by hypofluorous acid.
Ončák M., Srnec M., Zahradník R.:
Polish J. Chem. 2008, 82, 649-659.
Go to publication [pdf] >
4/ Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i= 1,2,3): Ab initio study.
Ončák M., Srnec M.:
J. Comput. Chem. 2008, 29, 233-246.
Go to publication [DOI: 10.1002/jcc.20781] >
3/ Small group IIa-VIa clusters and related systems: A theoretical study of physical properties, reactivity and electronic spectra.
Srnec M., Zahradník R.:
European J. Inorg. Chem. 2007, 11, 1529-1543.
Go to publication [DOI: 10.1002/ejic.200600816] >
2/ Electronic spectra of conjugated polyynes, cumulenes and related systems: A theoretical study.
Zahradník R., Srnec M., Havlas Z.:
Collect. Czech Chem. Commun. 2005, 70, 559-578.
Go to publication [pdf] >
1/ Diatomics AB (A= Be, Mg; B = O, S) and oligomers thereof: A theoretical study.
Srnec M., Zahradník R.:
Chem. Phys. Lett. 2005, 407, 283-288.
Go to publication [pdf] >