| Year |
Citation |
Score |
| 2023 |
Kipouros I, Stańczak A, Dunietz EM, Ginsbach JW, Srnec M, Rulíšek L, Solomon EI. Experimental Evidence and Mechanistic Description of the Phenolic H-Transfer to the CuO Active Site of oxy-Tyrosinase. Journal of the American Chemical Society. 145: 22866-22870. PMID 37844210 DOI: 10.1021/jacs.3c07450 |
0.68 |
|
| 2022 |
Maldonado-Domínguez M, Srnec M. H-Atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with Their Counteracting Effects on Barriers. Inorganic Chemistry. PMID 36371687 DOI: 10.1021/acs.inorgchem.2c03269 |
0.333 |
|
| 2020 |
Bím D, Alonso-Gil S, Srnec M. From Synthetic to Biological Fe S Complexes: Redox Properties Correlated to Function of Radical S-Adenosylmethionine Enzymes. Chempluschem. 85: 2534-2541. PMID 33245201 DOI: 10.1002/cplu.202000663 |
0.346 |
|
| 2020 |
Srnec M, Iyer SR, Dassama LMK, Park K, Wong SD, Sutherlin KD, Yoda Y, Kobayashi Y, Kurokuzu M, Saito M, Seto M, Krebs C, Bollinger JM, Solomon EI. Nuclear Resonance Vibrational Spectroscopic Definition of the Facial Triad Fe═O Intermediate in Taurine Dioxygenase: Evaluation of Structural Contributions to Hydrogen Atom Abstraction. Journal of the American Chemical Society. PMID 33103886 DOI: 10.1021/jacs.0c08903 |
0.538 |
|
| 2020 |
Stroscio GD, Srnec M, Hadt RG. Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes. Inorganic Chemistry. PMID 32510941 DOI: 10.1021/Acs.Inorgchem.0C00249 |
0.647 |
|
| 2020 |
Bím D, Chalupský J, Culka M, Solomon EI, Rulíšek L, Srnec M. Proton-Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ-Desaturase. Journal of the American Chemical Society. 142: 10412-10423. PMID 32406236 DOI: 10.1021/Jacs.0C01786 |
0.714 |
|
| 2020 |
Maldonado-Domínguez M, Srnec M. Understanding and Predicting Post H-Atom Abstraction Selectivity through Reactive Mode Composition Factor Analysis Journal of the American Chemical Society. 142: 3947-3958. PMID 32000494 DOI: 10.1021/Jacs.9B12800 |
0.407 |
|
| 2019 |
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 Physical Chemistry Chemical Physics. 21: 24912-24918. PMID 31690920 DOI: 10.1039/C9Cp05131G |
0.382 |
|
| 2019 |
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. Journal of the American Society For Mass Spectrometry. 30: 1923-1933. PMID 31399940 DOI: 10.1007/S13361-019-02251-1 |
0.486 |
|
| 2019 |
Andris E, Navratil R, Jasik J, Srnec M, Rodriguez M, Costas M, Roithová J. M-O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)-Oxyl and Cobalt(III)-Oxo Complexes. Angewandte Chemie (International Ed. in English). PMID 31083766 DOI: 10.1002/Anie.201904546 |
0.397 |
|
| 2019 |
Bím D, Maldonado-Domínguez M, Fučík R, Srnec M. Dissecting the Temperature Dependence of Electron–Proton TransferReactivity Journal of Physical Chemistry C. 123: 21422-21428. DOI: 10.1021/Acs.Jpcc.9B07375 |
0.408 |
|
| 2018 |
Srnec M, Navrátil R, Andris E, Jašík J, Roithová J. Experimentally Calibrated Analysis of the Electronic Structure of CuO+ : Implications for Reactivity. Angewandte Chemie. 57: 17053-17057. PMID 30427565 DOI: 10.1002/Anie.201811362 |
0.401 |
|
| 2018 |
Sutherlin KD, Wasada-Tsutsui Y, Mbughuni MM, Rogers MS, Park K, Liu LV, Kwak Y, Srnec M, Böttger LH, Frenette M, Yoda Y, Kobayashi Y, Kurokuzu M, Saito M, Seto M, et al. NRVS definition of O intermediates in an extradiol dioxygenase: correlation to crystallography and reactivity. Journal of the American Chemical Society. PMID 30418018 DOI: 10.1021/Jacs.8B06517 |
0.565 |
|
| 2018 |
Bím D, Maldonado-Domínguez M, Rulíšek L, Srnec M. Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity. Proceedings of the National Academy of Sciences of the United States of America. 115: 201806399. PMID 30254163 DOI: 10.1073/Pnas.1806399115 |
0.654 |
|
| 2018 |
Sutherlin KD, Rivard BS, Böttger LH, Liu LV, Rogers MS, Srnec M, Park K, Yoda Y, Kitao S, Kobayashi Y, Saito M, Seto M, Hu M, Zhao J, Lipscomb JD, et al. NRVS studies of the peroxide shunt intermediate in a Rieske dioxygenase and its relation to the native FeOreaction. Journal of the American Chemical Society. PMID 29618204 DOI: 10.1021/Jacs.8B01822 |
0.563 |
|
| 2018 |
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. Chemistry: a European Journal. 24: 5078-5081. PMID 29314358 DOI: 10.1002/Chem.201705307 |
0.399 |
|
| 2018 |
Bím D, Rulíšek L, Srnec M. Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Nonheme Iron Species Journal of Physical Chemistry C. 122: 10773-10782. DOI: 10.1021/Acs.Jpcc.8B02698 |
0.639 |
|
| 2018 |
Srnec M, Navrátil R, Andris E, Jašík J, Roithová J. Back Cover: Experimentally Calibrated Analysis of the Electronic Structure of CuO+: Implications for Reactivity (Angew. Chem. Int. Ed. 52/2018) Angewandte Chemie. 57: 17266-17266. DOI: 10.1002/Anie.201813487 |
0.335 |
|
| 2018 |
Srnec M, Navrátil R, Andris E, Jašík J, Roithová J. Rücktitelbild: Experimentally Calibrated Analysis of the Electronic Structure of CuO+: Implications for Reactivity (Angew. Chem. 52/2018) Angewandte Chemie. 130: 17514-17514. DOI: 10.1002/Ange.201813487 |
0.338 |
|
| 2017 |
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. Angewandte Chemie. 56: 14057-14060. PMID 28898526 DOI: 10.1002/Anie.201707420 |
0.361 |
|
| 2017 |
Park K, Li N, Kwak Y, Srnec M, Bell CB, Liu LV, Wong SD, Yoda Y, Kitao S, Seto M, Hu M, Zhao J, Krebs C, Bollinger JM, Solomon EI. Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF. Journal of the American Chemical Society. 139: 7062-7070. PMID 28457126 DOI: 10.1021/Jacs.7B02997 |
0.595 |
|
| 2017 |
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 Journal of the American Chemical Society. 139: 2757-2765. PMID 28125220 DOI: 10.1021/Jacs.6B12291 |
0.386 |
|
| 2017 |
Srnec M, Solomon EI. Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2. Journal of the American Chemical Society. PMID 28095695 DOI: 10.1021/Jacs.6B11995 |
0.59 |
|
| 2016 |
Rokob TA, Chalupský J, Bím D, Andrikopoulos PC, Srnec M, Rulíšek L. Mono- and binuclear non-heme iron chemistry from a theoretical perspective Journal of Biological Inorganic Chemistry. 21: 619-644. PMID 27229513 DOI: 10.1007/S00775-016-1357-8 |
0.639 |
|
| 2016 |
Srnec M, Wong SD, Matthews ML, Krebs C, Bollinger JM, Solomon EI. Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H Atom Abstraction Reactivity. Journal of the American Chemical Society. 138: 5110-22. PMID 27021969 DOI: 10.1021/Jacs.6B01151 |
0.591 |
|
| 2016 |
Bím D, Rulíšek L, Srnec M. Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable-Temperature H-Atom Addition/Abstraction Methodology. Journal of Physical Chemistry Letters. 7: 7-13. PMID 26647144 DOI: 10.1021/Acs.Jpclett.5B02452 |
0.629 |
|
| 2015 |
Solomon EI, Sutherlin KD, Srnec M. High-Spin and Low-Spin States in (FeNO)7, FeIV=O, and FeIII-OOH Complexes and Their Correlations to Reactivity Spin States in Biochemistry and Inorganic Chemistry: Influence On Structure and Reactivity. 369-407. DOI: 10.1002/9781118898277.ch15 |
0.369 |
|
| 2014 |
Chalupský J, Rokob TA, Kurashige Y, Yanai T, Solomon EI, Rulíšek L, Srnec M. Reactivity of the binuclear non-heme iron active site of Δ⁹ desaturase studied by large-scale multireference ab initio calculations. Journal of the American Chemical Society. 136: 15977-91. PMID 25313991 DOI: 10.1021/Ja506934K |
0.732 |
|
| 2014 |
Srnec M, Wong SD, Solomon EI. Excited state potential energy surfaces and their interactions in FeIVO active sites Dalton Transactions. 43: 17567-17577. PMID 24916844 DOI: 10.1039/C4Dt01366B |
0.571 |
|
| 2014 |
Chalupský J, Rokob TA, Kurashige Y, Yanai T, Solomon EI, Rulíšek L, Srnec M. Reactivity of the binuclear non-heme iron active site of δ9 desaturase studied by large-scale multireference ab initio calculations Journal of the American Chemical Society. 136: 15977-15991. DOI: 10.1021/ja506934k |
0.453 |
|
| 2013 |
Solomon EI, Light KM, Liu LV, Srnec M, Wong SD. Geometric and electronic structure contributions to function in non-heme iron enzymes. Accounts of Chemical Research. 46: 2725-39. PMID 24070107 DOI: 10.1021/Ar400149M |
0.585 |
|
| 2013 |
Wong SD, Srnec M, Matthews ML, Liu LV, Kwak Y, Park K, Bell CB, Alp EE, Zhao J, Yoda Y, Kitao S, Seto M, Krebs C, Bollinger JM, Solomon EI. Elucidation of the Fe(IV)=O intermediate in the catalytic cycle of the halogenase SyrB2. Nature. 499: 320-3. PMID 23868262 DOI: 10.1038/Nature12304 |
0.6 |
|
| 2013 |
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. 78: 528-535. DOI: 10.1002/Cplu.201300046 |
0.386 |
|
| 2012 |
Srnec M, Wong SD, England J, Que L, Solomon EI. π-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity Proceedings of the National Academy of Sciences of the United States of America. 109: 14326-14331. PMID 22908238 DOI: 10.1073/Pnas.1212693109 |
0.58 |
|
| 2012 |
Rokob TA, Srnec M, Rulíšek L. Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives Dalton Transactions. 41: 5754-5768. PMID 22434267 DOI: 10.1039/C2Dt12423H |
0.638 |
|
| 2012 |
Srnec M, Rokob TA, Schwartz JK, Kwak Y, Rulíšek L, Solomon EI. Structural and spectroscopic properties of the peroxodiferric intermediate of ricinus communis soluble Δ 9 desaturase Inorganic Chemistry. 51: 2806-2820. PMID 22332845 DOI: 10.1021/Ic2018067 |
0.709 |
|
| 2012 |
Shleev S, Andoralov V, Falk M, Reimann CT, 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. 24: 1524-1540. DOI: 10.1002/Elan.201200188 |
0.7 |
|
| 2011 |
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 : a European Journal of Chemical Physics and Physical Chemistry. 12: 3337-47. PMID 21960467 DOI: 10.1002/Cphc.201100339 |
0.694 |
|
| 2011 |
Srnec M, Ryde U, Rulísek L. Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study. Faraday Discussions. 148: 41-53; discussion 97. PMID 21322476 DOI: 10.1039/C004476H |
0.734 |
|
| 2010 |
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 Inorganic Chemistry. 49: 5040-5048. PMID 20426407 DOI: 10.1021/Ic100206Y |
0.653 |
|
| 2009 |
Srnec M, Aquilante F, Ryde U, Rulísek L. Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods. The Journal of Physical Chemistry. B. 113: 6074-86. PMID 19344143 DOI: 10.1021/Jp810247U |
0.736 |
|
| 2009 |
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 Collection of Czechoslovak Chemical Communications. 74: 1-27. DOI: 10.1135/Cccc2008189 |
0.711 |
|
| 2008 |
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 Journal of the American Chemical Society. 130: 10947-10954. PMID 18646850 DOI: 10.1021/Ja800616S |
0.578 |
|
| 2008 |
Srnec M, Oncak M, Zahradník R. Reaction mechanism of oxidation, hydroxylation, and epoxidation by hypofluorous acid: a theoretical study of unusual H-bond-assisted catalysis. The Journal of Physical Chemistry. A. 112: 3631-7. PMID 18355062 DOI: 10.1021/Jp711676M |
0.553 |
|
| 2008 |
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. Journal of Computational Chemistry. 29: 233-246. PMID 17565498 DOI: 10.1002/Jcc.20781 |
0.393 |
|
| 2008 |
Srnec M, Chalupský J, Rulíšek L. Are Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes Always Low-Spin? Collection of Czechoslovak Chemical Communications. 73: 1231-1244. DOI: 10.1135/Cccc20081231 |
0.608 |
|
| 2007 |
Srnec M, Zahradník R. Small Group IIa–VIa Clusters and Related Systems: A Theoretical Study of Physical Properties, Reactivity, and Electronic Spectra European Journal of Inorganic Chemistry. 2007: 1529-1543. DOI: 10.1002/Ejic.200600816 |
0.578 |
|
| 2005 |
Zahradník R, Srnec M, Havlas Z. Electronic Spectra of Conjugated Polyynes, Cumulenes and Related Systems: A Theoretical Study Collection of Czechoslovak Chemical Communications. 70: 559-578. DOI: 10.1135/Cccc20050559 |
0.667 |
|
| 2005 |
Srnec M, Zahradník R. Diatomics AB (A=Be, Mg; B=O, S) and oligomers thereof: A theoretical study Chemical Physics Letters. 407: 283-288. DOI: 10.1016/J.Cplett.2005.03.061 |
0.554 |
|
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