Harris T.V., Szilagyi R.K., McFarlane Holman K.L.:
Electronic Structural Investigations of Ru-containing Compounds and Anticancer Prodrugs
Journal of Biological Inorganic Chemistry, 2009, 14(6), 891-898      read it now ...

Pandey A.S., Harris T.V., Giles L.J., Peters J.W., Szilagyi R.K.:
Dithiomethylether as a Ligand in the Hydrogenase H-Cluster
Journal of the American Chemical Society, 2008, 130(13), 4533-4540      read it now ...

Also presented at:	48th Sanibel Symposium, February 21-26, 2008 St. Simons Island, GA USA
	5th Japan-China Crossover Science Symposium (JCCSS5), February 28-29, 2008, Mito, Ibaraki, Japan
	Protein Cofactors, Radicals and Quinones Gordon Research Conferences, January 20-25, 2008 Ventura, CA

Schenk G., Peralta R.A., Batista S.C., Bortoluzzi A.J., Szpoganicz B., Dick A., Herrald P., Hanson G.R., Szilagyi R.K., Riley M.J., Gahan L.R., 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, 2008, 13(1), 139-155      read it now ...

Sarma R., Mulder D.W., Brecht E., Szilagyi R.K., Seefeldt L.C., Tsuruta H., Peters J.W.:
Probing the MgATP-Bound Conformation of the Nitrogenase Fe Protein by Solution Small-Angle X-ray Scattering
Biochemistry, 2007, 46(49), 14058-14066      read it now ...

Schwab D.E., Tard C., Brecht E., Peters J.W., Pickett C.J., Szilagyi R.K.:
On the electronic structure of the hydrogenase H-cluster
Chemical Communication, 2006, (35), 3696-3698      read it now ...

Also presented at:

Iron-Sulfur Enzymes: 2006 Gordon Research Conference, June 11-16, 2006 Colby-Sawyer College, New London, NH (U.S.A.)

Peters J.W., Szilagyi R.K.:
Exploring new frontiers of nitrogenase structure and mechanism
Current Opinion in Chemical Biology, 2006, 10(2), 101-108      read it now ...

Sen S., Krishnakumar A., McClead J., Johnson M.K., Seefeldt L.C., Szilagyi R.K., Peters J.W.:
Structural characterization of the nitrogenase Fe protein Leu127 deletion variant with bound MgATP
Journal of Inorganic Biochemistry, 2006, 100(5-6), 1041-1052      read it now ...

Peters J.W., Szilagyi R.K., Naumov A., Douglas T.
A radical solution for the biosynthesis of the H-cluster of hydrogenase
FEBS Lett., 2006, 580(2), 363-367      read it now ...

Szilagyi R.K., Bryngelson P.A., Maroney M.J., Hedman B., Hodgson K.O., Solomon E.I.:
S K-Edge X-ray Absorption Spectroscopic Investigation of the Ni-Containing Superoxide Dismutase Active Site: New Structural Insight into the Mechanism
J. Am. Chem. Soc., 2004, 126(10), 3018-3019      read it now ...

Solomon E.I., Szilagyi R.K., DeBeer George, S., Basumalick L.:
Electronic structures of metal sites in proteins and models: Contributions to function in blue copper proteins
Chemical Reviews, 2004, 104(2), 419-458      read it now ...

Basumalick L., Szilagyi R.K., Zhao Y., Shapleigh J.P., Scholes C.P., Solomon E.I.:
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, 2003, 125(48), 14784 - 14792      read it now ...

DeBeer George, S., Basumallick, L., Szilagyi, R. K., Randall, D. W., Hill, M. G., Nersissian, A. M., Valentine, J. S., Hedman, B., Hodgson, K. O., Solomon, E. I.:
Spectroscopic Investigation of Stellacyanin Mutants: Axial Ligand Interactions at the Blue Copper Site
Journal of the American Chemical Society, 2003, 125(37), 11314-11328      read it now ...

Palmer A. E., Szilagyi R. K., Cherry J. R., Jones A., Xu F., Solomon E. I.
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, 2003, 42(13), 4006-4017      read it now ...

Szilagyi R.K., Solomon E.I.:
Electronic structure and its relation to function in copper proteins
Current Opinion in Chemical Biology, 2002, 6(2), 250-258      read it now ...

George-DeBeer S., Metz M., Szilagyi R.K., Wang J., Cramer S.P., Lu Y., Tolman W.B., Hedman B., Hodgson K.O., Solomon E.I.:
A quantitative description of the ground state wavefunction of Cu_A by X-ray absorption spectroscopy: Comparison to plastocyanin and relevance to electron transfer function
Journal of the American Chemical Society, 2001, 123(24), 5757-5767      read it now ...

Szilagyi R.K., Musaev D., Morokuma K.:
Biological nitrogen fixation II. Hydrogen bonded networks as product and reactant channels
Journal of Molecular Structure (THEOCHEM), 2000, 506, 131-146      read it now ...

Also presented at:

5th World Congress of Theoretically Oriented Chemists, August 1-6 1999, London (UK)

Szilagyi R.K., Musaev D., Morokuma K.:
Biological nitrogen fixation I. Density functional modeling the role of homocitrate ligand: bi- vs. monodentate coordination
Inorganic Chemistry, 2001, 40(4), 766-775      read it now ...

Also presented at:	Quantum BioInorganic Chemistry '99, July 29-31 1999, Warwick (UK)
	XXVII Meeting of the Southeast Theoretical Chemistry Association, April 23-24 1999, Memphis TN (USA)

Rokhsana D., Dooley D.M., Szilagyi R.K.:
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, 2008, 13(3), 371-383      read it now ...

Also presented at:	48th Sanibel Symposium, February 21-26, 2008 St. Simons Island, GA USA
	5th Japan-China Crossover Science Symposium (JCCSS5), February 28-29, 2008, Mito, Ibaraki, Japan

Rokhsana D., Dooley D.M., Szilagyi R.K.:
Structure of the Oxidized Active Site of Galactose Oxidase from Realistic In Silico Models
Journal of the American Chemical Society, 2006, 128(49), 15550-15551      read it now ...

Also presented at:	48th Sanibel Symposium, February 21-26, 2008 St. Simons Island, GA USA
	5th Japan-China Crossover Science Symposium (JCCSS5), February 28-29, 2008, Mito, Ibaraki, Japan

Szilagyi R.K., Winslow M.:
On the accuracy of density functional theory for iron - sulfur clusters
Journal of Computational Chemistry, 2006, 27(12), 1385-1397      read it now ...

Also presented at:

231th ACS National Meeting, March 26-30, 2006, Atlanta, GA (U.S.A.)

Szilagyi R.K., Metz M., Solomon E.I.:
Spectroscopic calibration of modern density functional theory using [CuCl₄]^2-
Journal of Chemical Physics A, 2002, 106, 2994-3007      read it now ...

Also presented at:

220th ACS National Meeting, August 20-24, 2000, Washington, DC (U.S.A.)

Szabó M., Szilagyi R.K., Unaleroglu C., Bencze L.:
DTMM/COSMIC molecular mechanics parameters for alkylsilanes
Journal of Molecular Structure (THEOCHEM), 1999, 490, 219-232

Also presented at:

XII International Conference on Computers in Chemical Research and Education, January 5-9 1998, Pune (India)

Szabó M., Szilagyi R.K., Bencze L.:
DTMM/COSMIC molecular mechanics parameters for alkylphosphines
Journal of Molecular Structure (THEOCHEM), 1998, 427, 55-64

Also presented at:

XII International Conference on Computers in Chemical Research and Education, January 5-9 1998, Pune (India)

Bencze L., Szilagyi R.:
Molecular mechanical studies on the olefin metathesis reaction III. Modeling of the "well-defined" carbenes
Journal of Organometallic Chemistry, 1994, 475, 183-192

Also presented at:	NATO ASI "Metal-ligand Interactions: Structure and Reactivity", September 4-16, 1994, Cetraro (CS Italy)
	Xth FECHEM Conference, September 5-10 1993, Agia Pelagia (Greece)
	1st JOM Conference, November 4-5 1993, München (Germany)

Bencze L., Szilagyi R.:
Molecular mechanical studies on the olefin metathesis reaction II. Modeling of the {W[C(CH₂)₄](OCH₂^tBu)₂Br₂}₂ and W[C(CH₂)₄](OCH₂^tBu)₂Br₂·GaBr₃ carbene complexes
Journal of Molecular Catalysis, 1994, 90, 157-170

Also presented at:

ISOM-10, June 27-July 2 1993, Tihany-Veszprém (Hungary)

Bencze L., Szilagyi R.:
Molecular mechanical studies on the olefin metathesis reaction I. Development and evaluation of tungsten carbene parameters: METMOD1
Journal of Organometallic Chemistry, 1994, 465, 211-219

Also presented at:

Polymer Modeling Conference, September 2-4 1992, Reading (UK)

Kristóf T., Salamon T., Szilagyi R.:
Application of Gibbs Free Energy Minimisation for the Determination of Electrochemical Equilibria in Multicomponent Multiphase Aqueous Systems
Hungarian Journal of Industrial Chemistry, 1991, 20(1), 45-50

Adhikari D., Mossin S., Basuli F., Huffman J.C., Szilagyi R.K., Meyer K., Mindiola D.J.
Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis
Journal of the American Chemical Society, 2008, 130(11), 3676-3682      read it now ...

Also presented at:	236th ACS National Meeting & Exposition, August 17-21, 2008 Philadelphia, PA, USA
	4th International Symposium on Bioorganometallic Chemistry (ISBOMC'08), July 6-10, 2008 Missoula, MT, USA
	2008 SSRL/LCLS Users Meeting, October 15-17, 2008 SLAC National Accelerator Laboratory, Menlo Park, CA

Harkins S.B., Mankad N.P., Miller A.J.M., Szilagyi R.K., Peters J.C.
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, 2008, 130(11), 3478-3485      read it now ...

Also presented at:	236th ACS National Meeting & Exposition, August 17-21, 2008 Philadelphia, PA, USA
	4th International Symposium on Bioorganometallic Chemistry (ISBOMC'08), July 6-10, 2008 Missoula, MT, USA
	2008 SSRL/LCLS Users Meeting, October 15-17, 2008 SLAC National Accelerator Laboratory, Menlo Park, CA

Boysen R.B., Szilagyi R.K.:
Development of Palladium L-Edge X-Ray Absorption Spectroscopy and its Application for Chloropalladium Complexes
Inorganica Chimica Acta, 2008, 361(4), 1047-1058      read it now ...

Also presented at:	2007 SSRL/LCLS Users' Meeting and Workshops; XANES Spectroscopy - Data Collection, Analysis and Simulation, September 28 - October 3, 2007, Stanford Linear Accelerator Center, Menlo Park, CA
	2008 SSRL/LCLS Users Meeting, October 15-17, 2008 SLAC National Accelerator Laboratory, Menlo Park, CA

Leung B.O., Jalilehvand F., Szilagyi R.K.
Electronic Structure of Transition Metal-Cysteine Complexes from X-ray Absorption Spectroscopy
Journal of Physical Chemistry B, 2008, 112(15), 4770-4778      read it now ...

Tenderholt, A.L.; Szilagyi, R.K.; Holm, R.H.; Hodgson, K.O.; Hedman, B.; Solomon, E.I.:
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, 2008, 47(14), 6382-6392      read it now ...

Sarangi R., DeBeer George S., Rudd D.J., Szilagyi R.K., Ribas X., Rovira C., Almeida M., Hodgson K.O., Hedman B., Solomon E.I.:
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, 2007, 129(8), 2316-2326      read it now ...

Tenderholt A.L., Szilagyi R.K., Holm R.H., Hodgson K.O., Hedman B., Solomon E.I.:
Sulfur K-edge XAS of W^VO vs. Mo^VO bis(dithiolene) complexes: Contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes
Journal of Inorganic Biochemistry, 2007, 101(11-12), 1594-1600      read it now ...

Szilagyi R.K., Frei H.M., Schlachter A.S.
XANES and EXAFS Spectroscopy of Materials and Biological Samples: Expanding the Range of Application at Beamline 9.3.1
Journal of Synchrotron Radiation New, 2006, 19(1), 14-15

Szilagyi R.K., Schwab D.E.:
Sulfur K-edge X-ray absorption spectroscopy as an experimental probe for S-nitroso proteins
Biochemical and Biophysical Research Communications, 2005, 330(1), 60-64      read it now ...

Frank P., Benfatto M., Szilagyi R.K., D'Angelo P., Della Longa S., Hodgson K.:
The Solution Structure of [Cu(aq)]²⁺ and Its Implications for Rack-Induced Bonding in Blue Copper Protein Active Sites
Inorganic Chemistry, 2005, 44(6), 1922-1933      read it now ...

Szilagyi R.K., Frank L., DeBeer George S., Hedman B., Hodgson K.O.:
High Covalence in CuSO4 and the Radicalization of Sulfate: An X-ray Absorption and Density Functional Study
Inorganic Chemistry, 2004, 43(26), 8318-8329      read it now ...

Szilagyi R.K., Lim B.S., Glaser T., Holm R.H., Hedman B., Hodgson K.O., Solomon E.I.:
Description of the ground state wave function of Ni-dithiolenes using sulfur K-edge X-ray absorption spectroscopy
Journal of the American Chemical Society, 2003, 125(30), 9158-9169      read it now ...

Also presented at:

224th ACS National Meeting, August 18-22 2002, Boston, MA (U.S.A.)

Ananikov V.P., Szilagyi R.K., Morokuma K., Musaev D.G.:
Can Steric Effects Induce the Mechanism Switch in the Rhodium-Catalyzed Imine Boration Reaction? A Density Functional and ONIOM Study
Organomentallics, 2005, 24(8), 1938-1946      read it now ...

Szilagyi R.K., Musaev D., Morokuma K.:
Hydrogen scrambling in [(C₅Me₅)Os(dmpm)(CH₃)H]⁺. A density functional and ONIOM study
Organomentallics, 2002, 21(3), 555-564      read it now ...

Also presented at:

5th World Congress of Theoretically Oriented Chemists, August 1-6 1999, London (UK)

Bencze L., Szalai G., Szilagyi R.
Initiation, propagation and termination of olefin metathesis reactions
NATO ASI, Ser C., Vol. 506, Kluwer Acad. Publ., Dordrecht, 1998, pp.157-187

Also presented at:

NATO ASI "ROMP of olefins and Polymerisation of Alkynes", September 3-16 1995, Akcay/Balikesir (Turkey)

Bencze L., Szilagyi R.:
Modeling of the intermediates of the olefin metathesis catalytic cycle
NATO ASI, Ser C., Vol. 506, Kluwer Acad. Publ., Dordrecht, 1998, pp. 411-443

Also presented at:

NATO ASI "ROMP of olefins and Polymerisation of Alkynes", September 3-16 1995, Akcay/Balikesir (Turkey)

Bencze L., Szilagyi R.:
Structure and reactivity of metathesis-active tungsta-carbenes
Journal of Organometallic Chemistry, 1995, 505, 81-83

Also presented at:	ISOM-11, July 10-14 1995, Durham (UK)
	ISHC-9, August 21-26 1994, Jerusalem (Israel)
	XVI Int. Conf. on Organomet. Chem., July 10-15 1994, Brighton (UK)

Bencze L., Szilagyi R.:
Molecular Mechanics Studies on the Stereoselectivity of WCl₆/SnMe₄ catalysed ROMP of norbornene
Journal of Molecular Catalysis, 1992, 76, 145-156

Also presented at:	NATO ASI "Metal-ligand Interactions", June 10-12 1991, Cetraro (Italy)
	ISOM-9, July 21-26 1991, Collegeville (PA USA)

Szilagyi R.K., 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 study
Organometallics, 1997, 16, 4807-4915      read it now ...