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Robert K. Szilagyi, Ph.D. - Publications

Affiliations: 
1998-2000 Department of Chemistry Emory University, Atlanta, GA 
 2000-2003 Department of Chemistry Stanford University, Palo Alto, CA 
 2003-2021 Department of Chemistry and Biochemistry Montana State University, Bozeman, MT 
 2021- Department of Chemistry The University of British Columbia - Okanagan 
Area:
Computational chemistry, Inorganic Chemistry, Physical Chemistry, Biochemistry, Organometallic Chemistry
Website:
http://elementologia.org
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Year Citation  Score
2021 Queen MS, Jalilehvand F, Szilagyi RK. Ground electronic state description of thiourea coordination in homoleptic Zn, Ni and Co complexes using sulfur K-edge X-ray absorption spectroscopy. Journal of Synchrotron Radiation. 28: 1825-1838. PMID 34738936 DOI: 10.1107/S1600577521008389  0.435
2021 Rowsey R, Taylor EE, Irle S, Stadie NP, Szilagyi RK. Methane Adsorption on Heteroatom-Modified of Porous Carbon Surfaces. The Journal of Physical Chemistry. A. PMID 34232640 DOI: 10.1021/acs.jpca.0c11284  0.782
2020 Győrfi K, Vágvölgyi V, Zsirka B, Horváth E, Szilágyi RK, Baán K, Balogh S, Kristóf J. Kaolins of high iron-content as photocatalysts: Challenges of acidic surface modifications and mechanistic insights Applied Clay Science. 195: 105722. DOI: 10.1016/J.Clay.2020.105722  0.747
2019 Ellis ES, MacHale LT, Szilagyi RK, DuBois JL. How Chemical Environment Activates Anthralin and Molecular Oxygen for Direct Reaction. The Journal of Organic Chemistry. PMID 31830417 DOI: 10.1021/Acs.Joc.9B03133  0.755
2019 Szilagyi RK, Hanscam R, Shepard EM, McGlynn SE. Natural selection based on coordination chemistry: computational assessment of [4Fe-4S]-maquettes with non-coded amino acids. Interface Focus. 9: 20190071. PMID 31641437 DOI: 10.1098/Rsfs.2019.0071  0.502
2019 Galambas A, Miller J, Jones M, McDaniel E, Lukes M, Watts H, Copié V, Broderick JB, Szilagyi RK, Shepard EM. Radical S-adenosylmethionine maquette chemistry: CxCxC peptide coordinated redox active [4Fe-4S] clusters. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. PMID 31486952 DOI: 10.1007/S00775-019-01708-8  0.464
2019 Hanscam R, Shepard EM, Broderick JB, Copié V, Szilagyi RK. Secondary structure analysis of peptides with relevance to iron-sulfur cluster nesting. Journal of Computational Chemistry. 40: 515-526. PMID 30548652 DOI: 10.1002/Jcc.25741  0.431
2018 Poovathingal SJ, Minton TK, Szilagyi RK. Evaluating Density Functionals by Examining Molecular Structures, Chemical Bonding, and Relative Energies of Mononuclear Ru-Cl-H-PR Isomers. The Journal of Physical Chemistry. A. PMID 30540469 DOI: 10.1021/Acs.Jpca.8B03216  0.494
2018 Scott AG, Szilagyi RK, Mulder DW, Ratzloff MW, Byer AS, King PW, Broderick WE, Shepard EM, Broderick JB. Compositional and structural insights into the nature of the H-cluster precursor on HydF. Dalton Transactions (Cambridge, England : 2003). PMID 29964288 DOI: 10.1039/C8Dt01654B  0.483
2018 Táborosi A, Szilagyi RK, Zsirka B, Fónagy O, Horváth E, Kristóf J. Molecular Treatment of Nano-Kaolinite Generations. Inorganic Chemistry. PMID 29874059 DOI: 10.1021/Acs.Inorgchem.8B00877  0.787
2018 Csonka R, Lakk-Bogáth D, Gömöry Á, Drahos L, Giorgi M, Speier G, Szilágyi RK, Kaizer J. Non-innocent ground state electronic structure of a polynuclear copper complex with picolinate bridges Inorganica Chimica Acta. 472: 307-319. DOI: 10.1016/J.Ica.2017.07.065  0.381
2017 Zsirka B, Táborosi A, Szabó P, Szilagyi RK, Horváth E, Juzsakova T, Fertig D, Kristof J. Surface Characterization of Mechanochemically Modified Exfoliated Halloysite Nanoscrolls. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28290695 DOI: 10.1021/Acs.Langmuir.6B04606  0.78
2017 Frank P, Szilagyi RK, Gramlich V, Hsu HF, Hedman B, Hodgson KO. Spin-Polarization-Induced Preedge Transitions in the Sulfur K-Edge XAS Spectra of Open-Shell Transition-Metal Sulfates: Spectroscopic Validation of σ-Bond Electron Transfer. Inorganic Chemistry. PMID 28068071 DOI: 10.1021/Acs.Inorgchem.6B00991  0.666
2017 Zsirka B, Horváth E, Szabó P, Juzsakova T, Szilágyi RK, Fertig D, Makó É, Varga T, Kónya Z, Kukovecz Á, Kristóf J. Thin-walled nanoscrolls by multi-step intercalation from tubular halloysite-10 Å and its rearrangement upon peroxide treatment Applied Surface Science. 399: 245-254. DOI: 10.1016/J.Apsusc.2016.12.053  0.781
2016 Fujisawa K, Shimizu M, Szilagyi RK. Comparison of thallium(I) complexes with mesityl-substituted tris(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)3}] and [Tl{HB(3-Ms-5-Mepz)2(3-Me-5-Mspz)}]. Acta Crystallographica. Section C, Structural Chemistry. 72: 786-790. PMID 27811412 DOI: 10.1107/S2053229615023797  0.358
2016 Fujisawa K, Kuboniwa A, Kiss M, Szilagyi RK. Mono- and binuclear tris(3-tert-butyl-2-sulfanylidene-1H-imidazol-1-yl)hydroborate bismuth(III) dichloride complexes: a soft scorpionate ligand can coordinate to p-block elements. Acta Crystallographica. Section C, Structural Chemistry. 72: 768-776. PMID 27811410 DOI: 10.1107/S2053229616010615  0.409
2016 Szorcsik A, Matyuska F, Bényei A, Nagy NV, Szilágyi RK, Gajda T. A novel 1,3,5-triaminocyclohexane-based tripodal ligand forms a unique tetra(pyrazolate)-bridged tricopper(ii) core: solution equilibrium, structure and catecholase activity. Dalton Transactions (Cambridge, England : 2003). PMID 27559827 DOI: 10.1039/C6Dt01228K  0.387
2016 Soma S, Van Stappen C, Kiss M, Szilagyi RK, Lehnert N, Fujisawa K. Distorted tetrahedral nickel-nitrosyl complexes: spectroscopic characterization and electronic structure. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. PMID 27350153 DOI: 10.1007/S00775-016-1366-7  0.601
2016 Harris TV, Szilagyi RK. Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres. Journal of Computational Chemistry. PMID 27117497 DOI: 10.1002/Jcc.24384  0.749
2016 Ishitsuka T, Okuda Y, Szilagyi RK, Mori S, Nishihara Y. The molecular mechanism of palladium-catalysed cyanoesterification of methyl cyanoformate onto norbornene. Dalton Transactions (Cambridge, England : 2003). PMID 27062989 DOI: 10.1039/C6Dt00341A  0.622
2016 Táborosi A, Szilágyi RK. Behaviour of the surface hydroxide groups of exfoliated kaolinite in the gas phase and during water adsorption. Dalton Transactions (Cambridge, England : 2003). 45: 2523-35. PMID 26705545 DOI: 10.1039/C5Dt03785A  0.797
2016 Yamaguchi T, Akao K, Takashina A, Asamura S, Unno M, Szilagyi RK, Kohzuma T. X-ray crystallographic evidence for the simultaneous presence of axial and rhombic sites in cupredoxins: atomic resolution X-ray crystal structure analysis of pseudoazurin and DFT modelling Rsc Advances. 6: 88358-88365. DOI: 10.1039/C6Ra19282C  0.765
2015 Barton RL, Gardenghi DJ, Stolte WC, Szilagyi RK. Multiedge X-ray Absorption Spectroscopy Part II: XANES Analysis of Bridging and Terminal Chlorides in Hexachlorodipalladate(II) Complex. The Journal of Physical Chemistry. A. 119: 5579-86. PMID 25923832 DOI: 10.1021/Jp5086763  0.793
2015 Yamaguchi T, Yano J, Yachandra VK, Nihei Y, Togashi H, Szilagyi RK, Kohzuma T. The allosteric regulation of axial/rhombic population in a "type 1" copper site: Multi-edge x-ray absorption spectroscopic and density functional Studies of Pseudoazurin Bulletin of the Chemical Society of Japan. 88: 1642-1652. DOI: 10.1246/Bcsj.20150225  0.787
2015 Táborosi A, Szilagyi RK. Realistic molecular cluster models for exfoliated kaolinite Clay Minerals. 50: 307-327. DOI: 10.1180/Claymin.2015.050.3.05  0.802
2014 Táborosi A, Kurdi R, Szilágyi RK. The positions of inner hydroxide groups and aluminium ions in exfoliated kaolinite as indicators of the external chemical environment. Physical Chemistry Chemical Physics : Pccp. 16: 25830-9. PMID 25351577 DOI: 10.1039/C4Cp03566F  0.782
2014 Kawai M, Yamaguchi T, Masaoka S, Tani F, Kohzuma T, Chiang L, Storr T, Mieda K, Ogura T, Szilagyi RK, Shimazaki Y. Influence of ligand flexibility on the electronic structure of oxidized Ni(III)-phenoxide complexes. Inorganic Chemistry. 53: 10195-202. PMID 25254603 DOI: 10.1021/Ic501181K  0.765
2014 Okuda Y, Szilagyi RK, Mori S, Nishihara Y. The origin of exo-selectivity in methyl cyanoformate addition onto the C=C bond of norbornene in Pd-catalyzed cyanoesterification. Dalton Transactions (Cambridge, England : 2003). 43: 9537-48. PMID 24826897 DOI: 10.1039/C4Dt00839A  0.646
2014 Silver SC, Gardenghi DJ, Naik SG, Shepard EM, Huynh BH, Szilagyi RK, Broderick JB. Combined Mössbauer spectroscopic, multi-edge X-ray absorption spectroscopic, and density functional theoretical study of the radical SAM enzyme spore photoproduct lyase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 19: 465-83. PMID 24532333 DOI: 10.1007/S00775-014-1104-Y  0.804
2014 Harris TV, Szilagyi RK. Iron-sulfur bond covalency from electronic structure calculations for classical iron-sulfur clusters. Journal of Computational Chemistry. 35: 540-52. PMID 24458434 DOI: 10.1002/Jcc.23518  0.763
2014 Táborosi A, Kurdi R, Szilágyi RK. Adsorption and Intercalation of Small Molecules on Kaolinite from Molecular Modelling Studies Hungarian Journal of Industrial Chemistry. 42: 19-23. DOI: 10.1515/358  0.781
2013 Queen MS, Towey BD, Murray KA, Veldkamp BS, Byker HJ, Szilagyi RK. Electronic structure of [Ni(II)S4] complexes from S K-edge X-ray absorption spectroscopy Coordination Chemistry Reviews. 257: 564-578. DOI: 10.1016/J.Ccr.2012.07.020  0.453
2012 Giles LJ, Grigoropoulos A, Szilagyi RK. Multi-edge X-ray absorption spectroscopy. 1. X-ray absorption near-edge structure analysis of a biomimetic model of FeFe-hydrogenase. The Journal of Physical Chemistry. A. 116: 12280-98. PMID 23145835 DOI: 10.1021/Jp303932K  0.805
2012 Mossin S, Tran BL, Adhikari D, Pink M, Heinemann FW, Sutter J, Szilagyi RK, Meyer K, Mindiola DJ. A mononuclear Fe(III) single molecule magnet with a 3/2↔5/2 spin crossover. Journal of the American Chemical Society. 134: 13651-61. PMID 22817325 DOI: 10.1021/Ja302660K  0.402
2012 Singireddy S, Gordon AD, Smirnov A, Vance MA, Schoonen MA, Szilagyi RK, Strongin DR. Reduction of nitrite and nitrate to ammonium on pyrite. Origins of Life and Evolution of the Biosphere : the Journal of the International Society For the Study of the Origin of Life. 42: 275-94. PMID 22562476 DOI: 10.1007/S11084-012-9271-8  0.706
2012 Rokhsana D, Howells AE, Dooley DM, Szilagyi RK. Role of the Tyr-Cys cross-link to the active site properties of galactose oxidase. Inorganic Chemistry. 51: 3513-24. PMID 22372371 DOI: 10.1021/Ic2022769  0.787
2011 Grigoropoulos A, Szilagyi RK. In silico evaluation of proposed biosynthetic pathways for the unique dithiolate ligand of the H-cluster of [FeFe]-hydrogenase. Journal of Computational Chemistry. 32: 3194-206. PMID 21953555 DOI: 10.1002/Jcc.21901  0.785
2011 Harris TV, Szilagyi RK. Nitrogenase structure and function relationships by density functional theory. Methods in Molecular Biology (Clifton, N.J.). 766: 267-91. PMID 21833874 DOI: 10.1007/978-1-61779-194-9_18  0.74
2011 Harris TV, Szilagyi RK. Comparative assessment of the composition and charge state of nitrogenase FeMo-cofactor. Inorganic Chemistry. 50: 4811-24. PMID 21545160 DOI: 10.1021/Ic102446N  0.747
2011 Che L, Gardenghi DJ, Szilagyi RK, Minton TK. Production of a biomimetic Fe(I)-S phase on pyrite by atomic hydrogen beam surface reactive scattering Langmuir. 27: 6814-6821. PMID 21526811 DOI: 10.1021/La2002833  0.791
2011 VanEngelen MR, Szilagyi RK, Gerlach R, Lee BD, Apel WA, Peyton BM. Uranium exerts acute toxicity by binding to pyrroloquinoline quinone cofactor. Environmental Science & Technology. 45: 937-42. PMID 21166389 DOI: 10.1021/Es101754X  0.312
2011 Giles LJ, Grigoropoulos A, Szilagyi RK. Electron and spin density topology of the H-cluster and its biomimetic complexes European Journal of Inorganic Chemistry. 2677-2690. DOI: 10.1002/Ejic.201100318  0.801
2010 Grigoropoulos A, Szilagyi RK. Evaluation of biosynthetic pathways for the unique dithiolate ligand of the FeFe hydrogenase H-cluster. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 1177-82. PMID 20830602 DOI: 10.1007/S00775-010-0698-Y  0.792
2010 Tenderholt AL, Wang JJ, Szilagyi RK, Holm RH, Hodgson KO, Hedman B, Solomon EI. Sulfur K-edge X-ray absorption spectroscopy and density functional calculations on Mo(IV) and Mo(VI)=O bis-dithiolenes: insights into the mechanism of oxo transfer in DMSO reductase and related functional analogues. Journal of the American Chemical Society. 132: 8359-71. PMID 20499905 DOI: 10.1021/Ja910369C  0.724
2009 Mulder DW, Ortillo DO, Gardenghi DJ, Naumov AV, Ruebush SS, Szilagyi RK, Huynh B, Broderick JB, Peters JW. Activation of HydA(DeltaEFG) requires a preformed [4Fe-4S] cluster. Biochemistry. 48: 6240-8. PMID 19435321 DOI: 10.1021/Bi9000563  0.792
2009 Harris TV, Szilagyi RK, McFarlane Holman KL. Electronic structural investigations of ruthenium compounds and anticancer prodrugs. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 14: 891-8. PMID 19350289 DOI: 10.1007/S00775-009-0501-0  0.751
2009 Mankad NP, Antholine WE, Szilagyi RK, Peters JC. Three-coordinate copper(I) amido and aminyl radical complexes. Journal of the American Chemical Society. 131: 3878-80. PMID 19253942 DOI: 10.1021/Ja809834K  0.427
2008 Tenderholt AL, Szilagyi RK, Holm RH, Hodgson KO, Hedman B, Solomon EI. Electronic control of the "Bailar twist" in formally d0-d2 molybdenum tris(dithiolene) complexes: a sulfur K-edge X-ray absorption spectroscopy and density functional theory study. Inorganic Chemistry. 47: 6382-92. PMID 18517189 DOI: 10.1021/Ic800494H  0.709
2008 Leung BO, Jalilehvand F, Szilagyi RK. Electronic structure of transition metal-cysteine complexes from X-ray absorption spectroscopy. The Journal of Physical Chemistry. B. 112: 4770-8. PMID 18351761 DOI: 10.1021/Jp7098976  0.433
2008 Pandey AS, Harris TV, Giles LJ, Peters JW, Szilagyi RK. Dithiomethylether as a ligand in the hydrogenase h-cluster. Journal of the American Chemical Society. 130: 4533-40. PMID 18324814 DOI: 10.1021/Ja711187E  0.799
2008 Adhikari D, Mossin S, Basuli F, Huffman JC, Szilagyi RK, Meyer K, Mindiola DJ. Structural, spectroscopic, and theoretical elucidation of a redox-active pincer-type ancillary applied in catalysis. Journal of the American Chemical Society. 130: 3676-82. PMID 18302384 DOI: 10.1021/Ja7108486  0.398
2008 Harkins SB, Mankad NP, Miller AJ, Szilagyi RK, Peters JC. Probing the electronic structures of [Cu2(mu-XR2)]n+ diamond cores as a function of the bridging X atom (X = N or P) and charge (n = 0, 1, 2). Journal of the American Chemical Society. 130: 3478-85. PMID 18298114 DOI: 10.1021/Ja076537V  0.422
2008 Rokhsana D, Dooley DM, Szilagyi RK. Systematic development of computational models for the catalytic site in galactose oxidase: impact of outer-sphere residues on the geometric and electronic structures. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 13: 371-83. PMID 18057969 DOI: 10.1007/S00775-007-0325-8  0.788
2008 Schenk G, Peralta RA, Batista SC, Bortoluzzi AJ, Szpoganicz B, Dick AK, Herrald P, Hanson GR, Szilagyi RK, Riley MJ, Gahan LR, Neves A. Probing the role of the divalent metal ion in uteroferrin using metal ion replacement and a comparison to isostructural biomimetics Journal of Biological Inorganic Chemistry. 13: 139-155. PMID 17938975 DOI: 10.1007/S00775-007-0305-Z  0.352
2008 Boysen RB, Szilagyi RK. Development of palladium L-edge X-ray absorption spectroscopy and its application for chloropalladium complexes Inorganica Chimica Acta. 361: 1047-1058. DOI: 10.1016/J.Ica.2007.07.032  0.363
2007 Sarma R, Mulder DW, Brecht E, Szilagyi RK, Seefeldt LC, Tsuruta H, Peters JW. Probing the MgATP-bound conformation of the nitrogenase Fe protein by solution small-angle X-ray scattering. Biochemistry. 46: 14058-66. PMID 18001132 DOI: 10.1021/Bi700446S  0.348
2007 Tenderholt AL, Szilagyi RK, Holm RH, Hodgson KO, Hedman B, Solomon EI. Sulfur K-edge XAS of WVO vs. MoVO bis(dithiolene) complexes: contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes. Journal of Inorganic Biochemistry. 101: 1594-600. PMID 17720249 DOI: 10.1016/J.Jinorgbio.2007.07.011  0.714
2007 Sarangi R, George SD, Rudd DJ, Szilagyi RK, Ribas X, Rovira C, Almeida M, Hodgson KO, Hedman B, Solomon EI. Sulfur K-edge X-ray absorption spectroscopy as a probe of ligand-metal bond covalency: Metal vs ligand oxidation in copper and nickel dithiolene complexes Journal of the American Chemical Society. 129: 2316-2326. PMID 17269767 DOI: 10.1021/Ja0665949  0.71
2006 Rokhsana D, Dooley DM, Szilagyi RK. Structure of the oxidized active site of galactose oxidase from realistic in silico models. Journal of the American Chemical Society. 128: 15550-1. PMID 17147339 DOI: 10.1021/Ja062702F  0.782
2006 Schwab DE, Tard C, Brecht E, Peters JW, Pickett CJ, Szilagyi RK. On the electronic structure of the hydrogenase H-cluster. Chemical Communications (Cambridge, England). 3696-8. PMID 17047815 DOI: 10.1039/B604994J  0.417
2006 Szilagyi RK, Winslow MA. On the accuracy of density functional theory for iron-sulfur clusters. Journal of Computational Chemistry. 27: 1385-97. PMID 16788911 DOI: 10.1002/Jcc.20449  0.413
2006 Sen S, Krishnakumar A, McClead J, Johnson MK, Seefeldt LC, Szilagyi RK, Peters JW. Insights into the role of nucleotide-dependent conformational change in nitrogenase catalysis: Structural characterization of the nitrogenase Fe protein Leu127 deletion variant with bound MgATP. Journal of Inorganic Biochemistry. 100: 1041-52. PMID 16616373 DOI: 10.1016/J.Jinorgbio.2006.02.016  0.389
2006 Peters JW, Szilagyi RK. Exploring new frontiers of nitrogenase structure and mechanism. Current Opinion in Chemical Biology. 10: 101-8. PMID 16510305 DOI: 10.1016/J.Cbpa.2006.02.019  0.341
2006 Peters JW, Szilagyi RK, Naumov A, Douglas T. A radical solution for the biosynthesis of the H-cluster of hydrogenase. Febs Letters. 580: 363-7. PMID 16386249 DOI: 10.1016/J.Febslet.2005.12.040  0.361
2005 Szilagyi RK, Schwab DE. Sulfur K-edge X-ray absorption spectroscopy as an experimental probe for S-nitroso proteins. Biochemical and Biophysical Research Communications. 330: 60-4. PMID 15781232 DOI: 10.1016/J.Bbrc.2005.02.127  0.346
2005 Frank P, Benfatto M, Szilagyi RK, D'Angelo P, Della Longa S, Hodgson KO. The solution structure of [Cu(aq)]2+ and its implications for rack-induced bonding in blue copper protein active sites Inorganic Chemistry. 44: 1922-1933. PMID 15762718 DOI: 10.1021/Ic0400639  0.564
2005 Ananikov VP, Szilagyi R, Morokuma K, Musaev DG. Can Steric Effects Induce the Mechanism Switch in the Rhodium-Catalyzed Imine Boration Reaction? A Density Functional and ONIOM Study Organometallics. 24: 1938-1946. DOI: 10.1021/Om049156O  0.544
2005 Solomon EI, Hedman B, Hodgson KO, Dey A, Szilagyi RK. Ligand K-edge X-ray absorption spectroscopy: Covalency of ligand-metal bonds Coordination Chemistry Reviews. 249: 97-129. DOI: 10.1016/J.Ccr.2004.03.020  0.749
2004 Szilagyi RK, Frank P, George SD, Hedman B, Hodgson KO. High covalence in CuSO4 and the radicalization of sulfate: An X-ray absorption and density functional study Inorganic Chemistry. 43: 8318-8329. PMID 15606178 DOI: 10.1021/Ic030311L  0.672
2004 Szilagyi RK, Bryngelson PA, Maroney MJ, Hedman B, Hodgson KO, Solomon EI. S K-edge X-ray absorption spectroscopic investigation of the Ni-containing superoxide dismutase active site: new structural insight into the mechanism. Journal of the American Chemical Society. 126: 3018-9. PMID 15012109 DOI: 10.1021/Ja039106V  0.715
2004 Solomon EI, Szilagyi RK, DeBeer George S, Basumallick L. Electronic structures of metal sites in proteins and models: contributions to function in blue copper proteins. Chemical Reviews. 104: 419-58. PMID 14871131 DOI: 10.1021/Cr0206317  0.787
2003 DeBeer George S, Basumallick L, Szilagyi RK, Randall DW, Hill MG, Nersissian AM, Valentine JS, Hedman B, Hodgson KO, Solomon EI. Spectroscopic investigation of stellacyanin mutants: axial ligand interactions at the blue copper site. Journal of the American Chemical Society. 125: 11314-28. PMID 16220954 DOI: 10.1021/Ja035802J  0.814
2003 Szilagyi RK, Lim BS, Glaser T, Holm RH, Hedman B, Hodgson KO, Solomon EI. Description of the ground state wave functions of Ni dithiolenes using sulfur K-edge X-ray absorption spectroscopy. Journal of the American Chemical Society. 125: 9158-69. PMID 15369373 DOI: 10.1021/Ja029806K  0.77
2003 Basumallick L, Szilagyi RK, Zhao Y, Shapleigh JP, Scholes CP, Solomon EI. Spectroscopic studies of the Met182Thr mutant of nitrite reductase: role of the axial ligand in the geometric and electronic structure of blue and green copper sites. Journal of the American Chemical Society. 125: 14784-92. PMID 14640653 DOI: 10.1021/Ja037232T  0.809
2003 Palmer AE, Szilagyi RK, Cherry JR, Jones A, Xu F, Solomon EI. Spectroscopic characterization of the Leu513His variant of fungal laccase: effect of increased axial ligand interaction on the geometric and electronic structure of the type 1 Cu site. Inorganic Chemistry. 42: 4006-17. PMID 12817956 DOI: 10.1021/Ic026099N  0.695
2003 Szabo MJ, Szilagyi RK, Bencze L. Density functional studies of [(alkoxy-carbonyl)methyl]cobalt tricarbonyl triphenylphosphine complexes: An α-ester η3-coordination Inorganica Chimica Acta. 344: 158-168. DOI: 10.1016/S0020-1693(02)01324-5  0.739
2002 Szilagyi RK, Solomon EI. Electronic structure and its relation to function in copper proteins. Current Opinion in Chemical Biology. 6: 250-8. PMID 12039012 DOI: 10.1016/S1367-5931(02)00304-6  0.538
2002 Szilagyi RK, Musaev DG, Morokuma K. Hydrogen scrambling in [(C5Me5)Os(dmpm)(CH3)H]+. A density functional and ONIOM study Organometallics. 21: 555-564. DOI: 10.1021/Om010776O  0.426
2002 Szilagyi RK, Metz M, Solomon EI. Spectroscopic calibration of modern density functional methods using [CuCl4]2- Journal of Physical Chemistry A. 106: 2994-3007. DOI: 10.1021/Jp014121C  0.56
2001 DeBeer George S, Metz M, Szilagyi RK, Wang H, Cramer SP, Lu Y, Tolman WB, Hedman B, Hodgson KO, Solomon EI. A quantitative description of the ground-state wave function of Cu(A) by X-ray absorption spectroscopy: comparison to plastocyanin and relevance to electron transfer. Journal of the American Chemical Society. 123: 5757-67. PMID 11403610 DOI: 10.1021/Ja004109I  0.689
2001 Szilagyi RK, Musaev DG, Morokuma K. Theoretical studies of biological nitrogen fixation. I. Density functional modeling of the Mo-site of the FeMo-cofactor. Inorganic Chemistry. 40: 766-75. PMID 11225121 DOI: 10.1021/Ic000188N  0.552
2000 Szilagyi RK, Musaev DG, Morokuma K. Theoretical studies of biological nitrogen fixation. Part II. Hydrogen bonded networks as possible reactant and product channels Journal of Molecular Structure: Theochem. 506: 131-146. DOI: 10.1016/S0166-1280(00)00407-3  0.542
1999 Szabó M, Szilágyi R, Unaleroglu C, Bencze L. DTMM and COSMIC molecular mechanics parameters for alkylsilanes Journal of Molecular Structure: Theochem. 490: 219-232. DOI: 10.1016/S0166-1280(99)00101-3  0.731
1998 Szabó M, Szilágyi R, Bencze L. dtmm/cosmic molecular mechanics parameters for alkylphosphines Journal of Molecular Structure: Theochem. 427: 55-64. DOI: 10.1016/S0166-1280(97)00173-5  0.745
1997 Szilagyi RK, Frenking G. Structure and Bonding of the Isoelectronic Hexacarbonyls [Hf(CO)6]2-, [Ta(CO)6]-, W(CO)6, [Re(CO)6]+, [Os(CO)6]2+, and [Ir(CO)6]3+:  A Theoretical Study1 Organometallics. 16: 4807-4815. DOI: 10.1021/Om970671E  0.495
1995 Bencze L, Szilágyi R. Structure and reactivity of metathesis-active tungsta-carbenes Journal of Organometallic Chemistry. 505: 81-83. DOI: 10.1016/0022-328X(95)05585-9  0.737
1994 Bencze L, Szilagyi R. Molecular mechanical studies on olefin metathesis reaction. Part 2: Modelling of {W[H2] (OCH2-t-Bu)2Br2}2 and W[H2] (OCH2-t-Bu)2Br2 ·GaBr3 Journal of Molecular Catalysis. 90: 157-170. DOI: 10.1016/0304-5102(94)00006-9  0.732
1994 Bencze L, Szilagyi R. Molecular mechanical studies on the olefin metathesis reaction Journal of Organometallic Chemistry. 465: 211-219. DOI: 10.1016/0022-328X(94)87057-8  0.75
1994 Bencze L, Szilagyi R. III. Modelling of the “well-defined” carbenes Journal of Organometallic Chemistry. 475: 183-192. DOI: 10.1016/0022-328X(94)84021-0  0.758
1992 Bencze L, Szilagyi R. Molecular mechanics studies on the stereoselectivity of WCl6/SnMe4-catalyzed ring-opening polymerization of norbornene Journal of Molecular Catalysis. 76: 145-156. DOI: 10.1016/0304-5102(92)80153-8  0.739
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