58/ Wojdyla Z., Maldonado-Domínguez M., Bharadwaz P., Culka M., Srnec M. Elucidation of factors shaping reactivity of 5'-deoxyadenosyl – a prominent organic radical in biology
Phys. Chem. Chem. Phys., 2024 [DOI:10.1039/D4SC01507J]
57/ Wojdyla Z., Srnec M. Radical ligand transfer: mechanism and reactivity governed by three-component thermodynamics
Chem. Sci., 2024, 15, 8459-8471 [DOI:10.1039/D4SC01507J]
56/ Kipouros I., Stańczak A., Dunietz E. M., Ginsbach J. W., Srnec M., Rulíšek L., Solomon E. I. Experimental Evidence and Mechanistic Description of the Phenolic H-Transfer to the Cu2O2 Active Site of oxy-Tyrosinase
J. Am. Chem. Soc., 2023, 145, 22866-22870 [DOI: 10.1021/ jacs.3c07450]
55/ Bharadwaz P., Maldonado-Domínguez M., Chalupský J., Srnec M. Reactivity Factors in Catalytic Methanogenesis and Their Tuning upon Coenzyme F430 Biosynthesis
J. Am. Chem. Soc., 2023, 145, 9039–9051 [DOI: 10.1021/jacs.3c00469]
54/ Maldonado-Domínguez M., Srnec M. Quantifiable polarity match effect on C-H bond cleavage reactivity and its limits in reaction design
Dalton Trans., 2023, 52, 1399-1412 [DOI: 10.1039/D2DT04018B]
53/ Maldonado-Domínguez M., Srnec M. H-Atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with Their Counteracting Effects on Barriers
Inorg. Chem. 2022, 61, 18811–18822 [DOI: 10.1021/acs.inorgchem.2c03269]
Selected into ACS Editors’ Choice collection
52/ Bharadwaz, P., Maldonado-Domínguez, M., Srnec M. Bifurcating Reactions: Distribution of Products from Energy Distribution in a Shared Reactive Mode
Chem. Sci. 2021, 12, 12682-12694. [DOI: 10.1039/D1SC02826J]
51/ Chalupský J., Srnec M. Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes
J. Phys. Chem. A 2021, 125, 2276–2283 [DOI: 10.1021/acs.jpca.0c11237]
50/ Chalupský J., Srnec M., Yanai T. Interpretation of Exchange Interaction through Orbital Entanglement
J. Phys. Chem. Lett. 2021, 12, 1268–1274. [DOI: 10.1021/acs.jpclett.0c03652]
49/ Bím D., Alonso-Gil S., Srnec M. From Synthetic to Biological Fe4S4 Complexes: Redox Properties Correlated to Function of Radical S-Adenosylmethionine Enzymes
ChemPlusChem 2020, 85, 2534– 2541. [DOI: 10.1002/cplu.202000663]
48/ 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. Nuclear Resonance Vibrational Spectroscopic Definition of the Facial Triad Fe(IV)=O Intermediate in Taurine Dioxygenase: Evaluation of Structural Contributions to Hydrogen Atom Abstraction
J. Am. Chem. Soc. 2020, 142, 18886-18896. [DOI: 10.1021/jacs.0c08903]
47/ Stroscio G. D., Srnec, M., Hadt, R. G. Multireference Ground and Excited State Electronic Structures of Free-versus Iron Porphyrin-Carbenes
Inorg. Chem. 2020, 59, 13, 8707-8715. [DOI: 10.1021/acs.inorgchem.0c00249]
46/ Bím D., Chalupský J., Culka M., Solomon E. I., Rulíšek L., Srnec M. Proton-Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9 Desaturase
J. Am. Chem. Soc. 2020, 142, 10412-10423. [DOI: 10.1021/jacs.0c01786]
45/ Maldonado-Domínguez M., Srnec M. Understanding and Predicting Post H-Atom Abstraction Selectivity through Reactive Mode Composition Factor Analysis
J. Am. Chem. Soc. 2020, 142, 8, 3947-3958. [DOI: 10.1021/jacs.9b12800]
44/ Maldonado-Domínguez M., Bím, D., Fučík R., Čurík R., Srnec M. Reactive mode composition factor analysis of transition states: the case of coupled electron-proton transfers
Phys. Chem. Chem. Phys. 2019, 21, 24912-24918. [DOI: 10.1039/c9cp05131g]
43/ Bím D.,Maldonado-Domínguez M., Fučík R., Srnec M. Dissecting the Temperature Dependence of Electron-Proton Transfer Reactivity
J. Phys. Chem. C 2019, 123, 35, 21422-21428. [DOI: 10.1021/acs.jpcc.9b07375]
42/ Andris E., Navrátil R., Jašík J., Srnec M., Rodríguez, M., Costas M., Roithová J. M-O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)-Oxyl and Cobalt(III)-Oxo Complexes
Angew. Int. Chem. Ed. 2019, 58, 9619-9624. [DOI: 10.1002/anie.201904546]
41/ Terencio T., Andris E., Gamba I., Srnec M., Costas M., Roithová J. Chemoselectivity in the Oxidation of Cycloalkenes with a Non-Heme Iron(IV)-Oxo-Chloride Complex: Epoxidation vs. Hydroxylation Selectivity
J. Am. Soc. Mass Spectr. 2019, 30, 1923-1933. [DOI: 10.1007/s13361-019-02251-1]
40/
Srnec M., Navrátil, R., Andris, E., Jašík, J., Roithová J. Experimentally Calibrated Analysis of the Electronic Structure of CuO+: Implications for Reactivity
Angew. Chem. Int. Ed. 2018, 57, 17053-17057. [DOI: 10.1002/anie.201811362]
Cover Picture [pdf]
39/ 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. Nuclear Resonance Vibrational Spectroscopy Definition of O2 Intermediates in an Extradiol Dioxygenase: Correlation to Crystallography and Reactivity
J. Am. Chem. Soc. 2018, 140, 16495-16513. [DOI: 10.1021/jacs.8b06517]
38/ Bím D., Srnec M. Cesta k selektivní aktivaci inertních vazeb C-H
Chemické listy 2018, 112, 648-654. [pdf]
Rudolf Zahradník - Laudatio [pdf]
37/ Bím D., Maldonado-Domínguez C., Rulíšek L., Srnec M. Beoynd the classical thermodynamic contributions to hydrogen atom abstraction reactivity
Proc. Natl. Acad. Sci. U.S.A. 2018, 115, E10287-E10294. [DOI:10.1073/pnas.1806399115]
36/ Bím D., Rulíšek L., Srnec M. Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Non-Heme Iron Species
J. Phys. Chem. C 2018, 122, 10773-10782. [DOI: 10.1021/acs.jpcc.8b02698]
Correction:
[10.1021/acs.jpcc.0c11167]
35/ 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. NRVS Studies of the Peroxide Shunt Intermediate in a Rieske Dioxygenase and Its Relation to the Native FeIIO2 Reaction.
J. Am. Chem. Soc. 2018, 140, 5544-5559. [DOI:10.1021/jacs.8b01822]
34/ Andris E., Navrátil R., Jašík J., Sabenya G., Costas M., Srnec M., Roithová J.: Detection of Indistinct Fe-N Stretching Bands in Iron(V) Nitrides by Photodissociation Spectroscopy
Chem. Eur. J. 2018, 24, 5078-5081. [DOI: 10.1002/chem.201705307]
33/ Andris E., Navrátil R., Jašík J., Sabenya G., Costas M., Srnec M., Roithová J.: Spin-State-Controlled Photodissociation of Iron(III) Azide to an Iron(V) Nitride Complex.
Angew. Chem. Int. Ed. 2017, 56, 1-5. [DOI: 10.1002/anie.201707420]
32/ 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.: Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF.
J. Am. Chem. Soc. 2017, 139, 7062-7070. [DOI: 10.1021/jacs.7b02997]
31/ Andris E., Navrátil R., Jašík J., Terencio T., Srnec M., Costas M., Roithová J.: Chasing the Evasive Fe=O Stretch and the Spin State of the Iron(IV)-Oxo Complexes by Photodissociation Spectroscopy.
J. Am. Chem. Soc. 2017, 139, 2757-2765. [DOI: 10.1021/jacs.6b12291]
30/ Srnec M., Solomon, E. I.: Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2
J. Am. Chem. Soc. 2017, 139, 2396-2407. [DOI: 10.1021/jacs.6b11995]
29/ Srnec M.:
Nuclear resonance vibrational spectroscopy and its applications in bioinorganic chemistry. [Jaderná rezonanční vibrační spektroskopie and její použití v bioanorganické chemii]
Chemické listy 2016, 110, 471-475. [pdf]
28/ Bím D., Gutten O., Chalupský J., Srnec M., Rulíšek L.:
Theoretical bioinorganic chemistry and spectroscopy. [Teoretická bioanorganická chemie a spektroskopie]
Chemické listy 2016, 110, 354-364. [pdf]
27/ Srnec M., Wong S. D., Matthews M. L., Krebs C., Bollinger J. M., Solomon E. I.: Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H-atom Abstraction Reactivity.
J. Am. Chem. Soc. 2016, 138, 5110-5122. [DOI: 10.1021/jacs.6b01151]
26/ Rokob T. A., Chalupský J., Bím D., Andrikopoulos P. C., Srnec M., Rulíšek : Mono and binuclear non-heme iron chemistry from a theoretical perspective
J. Biol, Inorg. Chem. 2016, 21, 619-644. [DOI: 10.1007/s00775-016-1357-8]
25/ Bím D., Rulíšek L., Srnec M.: Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable Temperature H-atom Addition/Abstraction Methodology.
J. Phys. Chem. Lett. 2016, 7, 7-13 [DOI: 10.1021/acs.jpclett.5b02452]
24/ Solomon E. I., Sutherlin K. D., Srnec M.: High-Spin and Low-Spin States in {FeNO}7, FeIV=O, and FeIII-OOH Complexes and Their Correlations to Reactivity (BOOK CHAPTER)
Book: Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity.
[pdf]
23/ Srnec M., Wong S. D., Solomon E. I.: Excited state potential energy surfaces and their interactions in FeIVO active sites.
Dalton Trans. 2014, 43, 17567-17577. [DOI: 10.1039/C4DT01366B]
22/ Chalupský, J; Rokob, A. T.; Kurashige, Y.; Yanai, T.; Solomon, E. I.; Rulíšek, L.; Srnec, M.: Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations.
J. Am. Chem. Soc. 2014, 136, 15977-15991. [DOI: 10.1021/ja506934k]
21/ Solomon E. I., Liu V. L., Light K. M., Srnec, M., Wong, S. D.: Geometric and electronic structure contributions to function in non-heme iron enzymes.
Acc. Chem. Res. 2013, 46, 2725. [DOI: 10.1021/ar400149m]
20/ Matějíček P., Uchman M., Lepšík M., Srnec M., Zedník J., Kozlík P., Kalíková K.: Preparation and separation of telechelic carborane-containing poly(ethylene glycol)s.
ChemPlusChem 2013, 78, 528-535. [DOI: 10.1002/cplu.201300046]
19/ 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.: Elucidation of the Iron(IV)-Oxo Intermediate in the Non-Haem Iron Halogenase SyrB2.
Nature 2013 , 499, 320-323. [DOI: 10.1038/nature12304]
18/ Srnec M.; Wong,, S. D.; England, J.; Que Jr., L.; Solomon, E. I.: π-Frontier Molecular Orbitals in S=2 Ferryl Species and Elucidation of Their Contributions to Reactivity.
Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 14326-14331. [DOI: 10.1073/pnas.1212693109]
17/ Shleev S., Andoralov V., Falk M., Reimann C. T., Ruzgas T., Srnec M., Ryde U., Rulíšek L.: On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase.
Electroanalysis 2012, 24, 1524-1540. [DOI: 10.1002/elan.201200188]
16/ Rokob T. A., Srnec M., Rulíšek L.: Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: Current limits and perspectives.
Dalton Trans. 2012, 41, 5754-5768. [DOI: 10.1039/C2DT12423H]
15/ Srnec M.; Rokob T. A.; Schwarz J.; Kwak Y.; Rulíšek L.; Solomon, E. I.: Structural and Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus Communis Soluble Δ9 Desaturase.
Inorg. Chem. 2012, 51, 2806-2820. [DOI: 10.1021/ic2018067]
14/ Heimdal J., Kaukonen M., Srnec M., Rulíšek L., Ryde U.: Reduction potentials and acidity constants of Mn superoxide dismutase calculated by QM/MM free-energy methods.
ChemPhysChem 2011, 12, 3337-3347. [DOI: 10.1002/cphc.201100339]
13/ Srnec M., Ryde U., Rulíšek L.: Reductive cleavage of the O-O bond in multicopper oxidases: A QM/MM and QM study.
Faraday Discussions 2011, 148, 41-53. [DOI: 10.1039/C004476H]
12/ Lepšík M., Srnec M., Plešek J., Buděšínský M., Klepetářová B., Hnyk D., Grüner B, Rulíšek L.: Thiocyanation of closo-dodecaborate B12H122-. A novel synthetic route and theoretical elucidation of the reaction mechanism.
Inorg. Chem. 2010, 49, 5040-5048. [DOI: 10.1021/ic100206y]
11/ Lepšík M., Srnec M., Hnyk D., Grüner B., Plešek J., Havlas Z., Rulíšek L.: Exo-substituent effects in halogenated icosahedral (B12H122-) and octahedral (B6H62-) closo-borane skeletons: chemical reactivity studied by experimental and quantum chemical methods.
Collect. Czech Chem. Commun. 2009, 74, 1-27. [pdf]
10/ Srnec M., Aquilante F., Ryde U., Rulíšek L.: Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods.
J. Phys. Chem. B 2009, 113, 6074-6086. [DOI: 10.1021/jp810247u]
9/ Srnec M., Chalupský J., Fojta M., Zendlová L., Havran L., Hocek M., Kývala M., Rulíšek L.: Effect of spin-orbit coupling on reduction potentials of octahedral ruthenium(II/III) and osmium(II/III) complexes.
J. Am. Chem. Soc. 2008, 130, 10947-10954. [DOI: 10.1021/ja800616s]
8/ Srnec M., Ončák M., Zahradník R.: Rozen reaction mechanism of the oxidation of organic molecules with hypofluorous acid.
[Rozenova reakce: Mechanismus oxidace organických molekul kyselinou fluornou]
Chemické listy 2008, 102, 1089-1091. [pdf]
7/ Srnec M., Chalupský J., Rulíšek L.: Are octahedral ruthenium(II/III) and osmium(II/III) complexes always low-spin?
Collect. Czech Chem. Commun. 2008, 73, 1231-1244. [pdf]
6/ Srnec M., Ončák M., Zahradník R.: Reaction mechanism of oxidation, hydroxylation, and epoxidation by hypofluorous acid: A theoretical study of unusual H-bond-assisted catalysis.
J. Phys. Chem. A 2008, 112, 3631-3637. [DOI: 10.1021/jp711676m]
5/ Ončák M., Srnec M., Zahradník R.: Quantum chemical study of hydroxylation of alkanes by hypofluorous acid.
Polish J. Chem. 2008, 82, 649-659. [pdf]
4/ Ončák M., Srnec M.: Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i= 1,2,3): Ab initio study.
J. Comput. Chem. 2008, 29, 233-246. [DOI: 10.1002/jcc.20781]
3/ Srnec M., Zahradník R.: Small group IIa-VIa clusters and related systems: A theoretical study of physical properties, reactivity and electronic spectra.
European J. Inorg. Chem. 2007, 11, 1529-1543. [DOI: 10.1002/ejic.200600816]
2/ Zahradník R., Srnec M., Havlas Z.: Electronic spectra of conjugated polyynes, cumulenes and related systems: A theoretical study.
Collect. Czech Chem. Commun. 2005, 70, 559-578. [pdf]
1/ Srnec M., Zahradník R.: Diatomics AB (A= Be, Mg; B = O, S) and oligomers thereof: A theoretical study.
Chem. Phys. Lett. 2005, 407, 283-288. [pdf]