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Thomas R. Cundari, Ph.D. - Publications

Affiliations: 
Chemistry University of North Texas, Denton, TX, United States 
Area:
computational chemistry, inorganic, organometallic chemistry
Website:
http://chemistry.unt.edu/~cundari/index.html
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377 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Alhowity S, Balogun K, Ganesan A, Lund CJ, Omolere O, Adesope Q, Chukwunenye P, Amagbor SC, Anwar F, Altafi MK, D'Souza F, Cundari TR, Kelber JA. Niobium Carbide and Tantalum Carbide as Nitrogen Reduction Electrocatalysts: Catalytic Activity, Carbophilicity, and the Importance of Intermediate Oxidation States. Acs Applied Materials & Interfaces. PMID 38174907 DOI: 10.1021/acsami.3c11683  0.8
2023 Chen CP, Alharbi W, Cundari TR, Hamann TW, Smith MR. Deciphering the Mechanism of Base-Triggered Conversion of Ammonia to Molecular Nitrogen and Methylamine to Cyanide. Journal of the American Chemical Society. PMID 38011890 DOI: 10.1021/jacs.3c09879  0.349
2023 Chukwunenye P, Ganesan A, Gharaee M, Balogun K, Adesope Q, Amagbor SC, Golden TD, D'Souza F, Cundari TR, Kelber JA. Stability and activity of titanium oxynitride thin films for the electrocatalytic reduction of nitrogen to ammonia at different pH values. Physical Chemistry Chemical Physics : Pccp. PMID 37395083 DOI: 10.1039/d3cp01330h  0.793
2023 Cosio MN, Alharbi WS, Sur A, Wang CH, Najafian A, Cundari TR, Powers DC. On the mechanism of intermolecular nitrogen-atom transfer from a lattice-isolated diruthenium nitride intermediate. Faraday Discussions. PMID 37186144 DOI: 10.1039/d2fd00167e  0.818
2023 Balogun K, Ganesan A, Chukwunenye P, Gharaee M, Adesope Q, Nemsak S, Bagus P, Cundari T, D'Souza F, Kelber J. Vanadium oxide, Vanadium Oxynitride, and Cobalt Oxynitride as Electrocatalysts for the Nitrogen Reduction Reaction: A Review of Recent Developments. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 37168004 DOI: 10.1088/1361-648X/acd49d  0.82
2023 Rodriguez SM, Motta YN, Hill MR, Oelke LM, Carter CC, Cundari TR, Yousufuddin M. Crystal structure and DFT calculations of CpNbH(SiIMe)(SiFMe): an asymmetric bis(silyl) niobocene hydride complex. Acta Crystallographica. Section C, Structural Chemistry. PMID 36946886 DOI: 10.1107/S2053229623002395  0.813
2022 Zeitler HE, Phearman AS, Gau MR, Carroll PJ, Cundari TR, Goldberg KI. Metal-Ligand-Anion Cooperation in C-H Bond Formation at Platinum(II). Journal of the American Chemical Society. 144: 14446-14451. PMID 35881991 DOI: 10.1021/jacs.2c05096  0.396
2022 Davis J, Gharaee M, Karunaratne CV, Vazquez JC, Haynes M, Luo W, Nesterov VN, Cundari T, Wang H. Asymmetric Synthesis of Chromans through Bifunctional Enamine-Metal Lewis Acid Catalysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 35298095 DOI: 10.1002/chem.202200224  0.805
2021 Kalra A, Bagchi V, Paraskevopoulou P, Das P, Ai L, Sanakis Y, Raptopoulos G, Mohapatra S, Choudhury A, Sun Z, Cundari TR, Stavropoulos P. Is the Electrophilicity of the Metal Nitrene the Sole Predictor of Metal-Mediated Nitrene Transfer to Olefins? Secondary Contributing Factors as Revealed by a Library of High-Spin Co(II) Reagents. Organometallics. 40: 1974-1996. PMID 35095166 DOI: 10.1021/acs.organomet.1c00267  0.327
2021 Osonkie A, Ganesan A, Chukwunenye P, Anwar F, Balogun K, Gharaee M, Rashed I, Cundari TR, D'Souza F, Kelber JA. Electrocatalytic Reduction of Nitrogen to Ammonia: the Roles of Lattice O and N in Reduction at Vanadium Oxynitride Surfaces. Acs Applied Materials & Interfaces. PMID 34964618 DOI: 10.1021/acsami.1c16104  0.792
2021 Alamo DC, Cundari TR. DFT and TDDFT Study of the Reaction Pathway for Double Intramolecular C-H Activation and Functionalization by Iron, Cobalt, and Nickel-Nitridyl Complexes. Inorganic Chemistry. 60: 12299-12308. PMID 34344154 DOI: 10.1021/acs.inorgchem.1c01507  0.817
2021 Desnoyer AN, Nicolay A, Ziegler MS, Lakshmi KV, Cundari TR, Tilley TD. A Dicopper Nitrenoid by Oxidation of a CuCu Core: Synthesis, Electronic Structure, and Reactivity. Journal of the American Chemical Society. PMID 33877827 DOI: 10.1021/jacs.1c02235  0.351
2021 Moulder CA, Kafle K, Zhou CX, Cundari TR. Thermochemistry of Tungsten-3p Elements for Density Functional Theory, ! The Journal of Physical Chemistry. A. PMID 33405918 DOI: 10.1021/acs.jpca.0c05351  0.795
2021 Dong Y, Lund CJ, Porter GJ, Clarke RM, Zheng SL, Cundari TR, Betley TA. Enantioselective C-H Amination Catalyzed by Nickel Iminyl Complexes Supported by Anionic Bisoxazoline (BOX) Ligands. Journal of the American Chemical Society. PMID 33393777 DOI: 10.1021/jacs.0c09839  0.828
2020 Lu Z, Chilukuri B, Yang C, Rawashdeh AM, Arvapally RK, Tekarli SM, Wang X, Cardenas CT, Cundari TR, Omary MA. Au-to-Ag coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength. Chemical Science. 11: 11179-11188. PMID 34094358 DOI: 10.1039/d0sc02520h  0.345
2020 Sun Z, Cundari TR. Cyclic (alkyl)(amino)carbenes in organic and organometallic methane C-H activation: a DFT and MCSCF study. Physical Chemistry Chemical Physics : Pccp. PMID 33063795 DOI: 10.1039/d0cp04080k  0.349
2020 Jiang Q, Cundari TR. DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes: The Critical Importance of Dispersion. The Journal of Physical Chemistry. A. PMID 33026808 DOI: 10.1021/acs.jpca.0c08102  0.348
2020 Blade GA, Parveen R, Jaimes JL, Ilustre W, Saldaña D, Ivan DA, Lynch VM, Cundari TR, Toledo S. A family of structural and functional models for the active site of a unique dioxygenase: Acireductone dioxygenase (ARD). Journal of Inorganic Biochemistry. 212: 111253. PMID 32949987 DOI: 10.1016/J.Jinorgbio.2020.111253  0.431
2020 Melancon KM, Cundari TR. Computational investigations of NHC-backbone configurations for applications in organocatalytic umpolung reactions. Organic & Biomolecular Chemistry. 18: 7437-7447. PMID 32940280 DOI: 10.1039/d0ob01267j  0.804
2020 Migliaro I, Cundari TR. Density Functional Study of Methane Activation by Frustrated Lewis Pairs with Group 13 Trihalides and Group 15 Pentahalides and a Machine Learning Analysis of Their Barrier Heights. Journal of Chemical Information and Modeling. PMID 32937065 DOI: 10.1021/Acs.Jcim.0C00862  0.789
2020 Guan AS, Liang IX, Zhou CX, Cundari TR. Metal and Ligand Effects on Coordinated Methane p. Direct Correlation with the Methane Activation Barrier. The Journal of Physical Chemistry. A. PMID 32786971 DOI: 10.1021/Acs.Jpca.0C04756  0.427
2020 Carter CC, Cundari TR. Computational Study of Methane C-H Activation by Main Group and Mixed Main Group-Transition Metal Complexes. Molecules (Basel, Switzerland). 25. PMID 32560523 DOI: 10.3390/Molecules25122794  0.819
2020 Anderson ME, Braïda B, Hiberty PC, Cundari TR. Revealing a Decisive Role for Secondary Coordination Sphere Nucleophiles on Methane Activation. Journal of the American Chemical Society. PMID 31951407 DOI: 10.1021/Jacs.9B12644  0.424
2020 Lugosan A, Cundari T, Fleming K, Dickie DA, Zeller M, Ghannam J, Lee WT. Synthesis, characterization, DFT calculations, and reactivity study of a nitrido-bridged dimeric vanadium(iv) complex. Dalton Transactions (Cambridge, England : 2003). PMID 31903457 DOI: 10.1039/C9Dt04544A  0.422
2020 Luo W, Sun Z, Fernando EHN, Nesterov VN, Cundari TR, Wang H. Formal oxo- and aza-[3 + 2] reactions of α-enaminones and quinones: a double divergent process and the roles of chiral phosphoric acid and molecular sieves Chemical Science. 11: 9386-9394. DOI: 10.1039/D0Sc02078H  0.332
2020 Grumbles WM, Cundari TR. Computational Determination of pKa(C–H) in 3d Transition Metal-Methyl Complexes Organometallics. 39: 2803-2812. DOI: 10.1021/Acs.Organomet.0C00220  0.445
2020 Parveen R, Cundari TR, Younker JM, Rodriguez G. Computational Assessment of Counterion Effect of Borate Anions on Ethylene Polymerization by Zirconocene and Hafnocene Catalysts Organometallics. 39: 2068-2079. DOI: 10.1021/Acs.Organomet.0C00133  0.306
2020 Carter CC, Allen BR, Bui DV, Daley DA, Goncalves JM, Holinej CM, Lira S, Muniz DE, Santiago AI, Sukran N, Cundari TR, Yousufuddin M. Synthesis, crystal structures, and DFT calculations of tungsten (IV) and tungsten (VI) phosphino polyhydrides Inorganica Chimica Acta. 508: 119638. DOI: 10.1016/J.Ica.2020.119638  0.397
2019 Nazemi A, Cundari TR. Importance of Nitrogen-Hydrogen Bond p in the Catalytic Coupling of Alkenes and Amines by Amidate Tantalum Complexes: A Computational Study. The Journal of Physical Chemistry. A. 123: 8595-8606. PMID 31553612 DOI: 10.1021/Acs.Jpca.9B05864  0.765
2019 Najafian A, Cundari TR. Computational Mechanistic Study of Electro-Oxidation of Ammonia to N2 by Homogenous Ruthenium and Iron Complexes. The Journal of Physical Chemistry. A. PMID 31454245 DOI: 10.1021/Acs.Jpca.9B05908  0.816
2019 Najafian A, Cundari TR. Effect of Appended S-Block Metal Ion Crown Ethers on Redox Properties and Catalytic Activity of Mn-Nitride Schiff Base Complexes: Methane Activation. Inorganic Chemistry. PMID 31449394 DOI: 10.1021/Acs.Inorgchem.9B01696  0.811
2019 Wright AM, Pahls DR, Gary JB, Warner T, Williams JZ, M Knapp SM, Allen KE, Landis CR, Cundari TR, Goldberg KI. Experimental and Computational Investigation of the Aerobic Oxidation of a Late Transition Metal-Hydride. Journal of the American Chemical Society. PMID 31259542 DOI: 10.1021/Jacs.9B04706  0.719
2019 Moulder CA, Kafle K, Cundari TR. Tungsten-Ligand Bond Strengths for 2p Elements Including σ- and π-Bond Strength Components, A Density Functional Theory and ab Initio Study. The Journal of Physical Chemistry. A. PMID 31240921 DOI: 10.1021/Acs.Jpca.9B03272  0.819
2019 Ghannam J, Sun Z, Cundari TR, Zeller M, Lugosan A, Stanek CM, Lee WT. Intramolecular C-H Functionalization Followed by a [2 + 2] Addition via an Intermediate Nickel-Nitridyl Complex. Inorganic Chemistry. PMID 31117623 DOI: 10.1021/Acs.Inorgchem.9B00168  0.435
2019 Bakhoda AG, Jiang Q, Badiei Y, Bertke JA, Cundari TR, Warren TH. Copper Catalyzed sp3 C-H Amidation: Sterically Driven Primary and Secondary C-H Site-Selectivity. Angewandte Chemie (International Ed. in English). PMID 30675976 DOI: 10.1002/Anie.201810556  0.389
2019 Ceylan YS, Cundari TR. Direct Anti-Markovnikov Addition of Water to Olefin to Synthesize Primary Alcohols: A Theoretical Study. The Journal of Physical Chemistry. A. PMID 30615443 DOI: 10.1021/Acs.Jpca.8B10290  0.695
2019 Parveen R, Cundari TR, Younker JM, Rodriguez G, McCullough L. DFT and QSAR Studies of Ethylene Polymerization by Zirconocene Catalysts Acs Catalysis. 9: 9339-9349. DOI: 10.1021/Acscatal.9B02925  0.392
2019 Luo W, Sun Z, Fernando EHN, Nesterov VN, Cundari TR, Wang H. Asymmetric Ring-Opening of Donor–Acceptor Cyclopropanes with Primary Arylamines Catalyzed by a Chiral Heterobimetallic Catalyst Acs Catalysis. 9: 8285-8293. DOI: 10.1021/Acscatal.9B02523  0.338
2019 Nazemi A, Cundari TR. Computational Analysis of Proton-Coupled Electron Transfer in Hydrotris(triazolyl)borate Mid–Late 3d and 4d Transition Metal Complexes Organometallics. 38: 3521-3531. DOI: 10.1021/Acs.Organomet.9B00322  0.425
2019 Heins SP, Zhang B, MacMillan SN, Cundari TR, Wolczanski PT. Oxidative Additions to Ti(IV) in [(dadi)4–]TiIV(THF) Involve Carbon–Carbon Bond Formation and Redox-Noninnocent Behavior Organometallics. 38: 1502-1515. DOI: 10.1021/Acs.Organomet.8B00930  0.338
2019 Jiang Q, Peacock DM, Hartwig JF, Cundari TR. Carbon(sp3)-nitrogen bond-forming reductive elimination from phosphine-ligated alkylpalladium(II) amide complexes: A DFT study Tetrahedron. 75: 137-143. DOI: 10.1016/J.Tet.2018.11.044  0.444
2019 Ponduru TT, Sun Z, Cundari TR, Rasika Dias HV. Nitrene Insertion into Aromatic and Benzylic C−H Bonds Catalyzed by Copper Complexes of Fluorinated Bis‐ and Tris(pyrazolyl)borates Chemcatchem. 11: 4966-4973. DOI: 10.1002/Cctc.201901087  0.431
2018 Lekich TT, Gary JB, Bellows SM, Cundari TR, Guard LM, Heinekey DM. H addition to (PCP)Ir(CO): studies of the isomerization mechanism. Dalton Transactions (Cambridge, England : 2003). PMID 30377682 DOI: 10.1039/C8Dt02861C  0.686
2018 Sun Z, Hull OA, Cundari TR. Computational Study of Methane C-H Activation by Diiminopyridine Nitride/Nitridyl Complexes of 3d Transition Metals and Main-Group Elements. Inorganic Chemistry. PMID 29874061 DOI: 10.1021/Acs.Inorgchem.7B03212  0.512
2018 Cundari TR, Jacobs BP, MacMillan SN, Wolczanski PT. Dispersion forces play a role in (MeIPr)Fe([double bond, length as m-dash]NAd)R (Ad = adamantyl; R = Pe, 1-nor) insertions and Fe-R bond dissociation enthalpies (BDEs). Dalton Transactions (Cambridge, England : 2003). PMID 29687794 DOI: 10.1039/C7Dt04145D  0.323
2018 Peacock DM, Jiang Q, Hanley PS, Cundari TR, Hartwig JF. Reductive Elimination from Phosphine-ligated Alkylpalladium(II) Amido Complexes to Form sp3 Carbon-Nitrogen Bonds. Journal of the American Chemical Society. PMID 29537835 DOI: 10.1021/Jacs.8B00928  0.46
2018 Bagchi V, Kalra A, Das P, Paraskevopoulou P, Gorla S, Ai L, Wang Q, Mohapatra S, Choudhury A, Sun Z, Cundari TR, Stavropoulos P. Comparative Nitrene-Transfer Chemistry to Olefinic Substrates Mediated by a Library of Anionic Mn(II) Triphenylamido-Amine Reagents and M(II) Congeners (M = Fe, Co, Ni) Favoring Aromatic over Aliphatic Alkenes Acs Catalysis. 8: 9183-9206. DOI: 10.1021/Acscatal.8B01941  0.411
2018 Parasar D, Almotawa RM, Jayaratna NB, Ceylan YS, Cundari TR, Omary MA, Dias HVR. Synthesis, Photophysical Properties, and Computational Analysis of Di- and Tetranuclear Alkyne Complexes of Copper(I) Supported by a Highly Fluorinated Pyrazolate Organometallics. 37: 4105-4118. DOI: 10.1021/Acs.Organomet.8B00657  0.383
2018 Peacock DM, Jiang Q, Cundari TR, Hartwig JF. Reductive Elimination to Form C(sp3)–N Bonds from Palladium(II) Primary Alkyl Complexes Organometallics. 37: 3243-3247. DOI: 10.1021/Acs.Organomet.8B00617  0.479
2018 Najafian A, Cundari TR. C–H Activation of Methane by Nickel–Methoxide Complexes: A Density Functional Theory Study Organometallics. 37: 3111-3121. DOI: 10.1021/Acs.Organomet.8B00472  0.435
2018 Heins SP, Morris WD, Cundari TR, MacMillan SN, Lobkovsky EB, Livezey NM, Wolczanski PT. Complexes of [(dadi)Ti(L/X)]m That Reveal Redox Non-Innocence and a Stepwise Carbene Insertion into a Carbon–Carbon Bond Organometallics. 37: 3488-3501. DOI: 10.1021/Acs.Organomet.8B00188  0.398
2018 Lopez KG, Cundari TR, Gary JB. Cooperative Metal + Ligand Oxidative Addition and σ-Bond Metathesis: A DFT Study Organometallics. 37: 309-313. DOI: 10.1021/Acs.Organomet.7B00715  0.48
2018 Najafian A, Cundari TR. Computational study of acetylene hydration by bio-inspired group six catalyst models Polyhedron. 154: 114-122. DOI: 10.1016/J.Poly.2018.07.044  0.475
2018 Jimenez-Halla JOC, Nazemi A, Cundari TR. DFT study of substituent effects in the hydroxylation of methane and toluene mediated by an ethylbenzene dehydrogenase active site model Journal of Organometallic Chemistry. 864: 44-49. DOI: 10.1016/J.Jorganchem.2018.01.007  0.466
2018 Montoya E, Cundari TR. Computational study of the impact of ancillary ligands upon a tungsten (IV) imide complex for catalytic methane functionalization Computational and Theoretical Chemistry. 1142: 9-14. DOI: 10.1016/J.Comptc.2018.08.023  0.494
2017 Ceylan Y, Cundari TR. Computational Analysis of Transition Metal-Terminal Boride Complexes. The Journal of Physical Chemistry. A. PMID 29129056 DOI: 10.1021/Acs.Jpca.7B09103  0.742
2017 Wang G, Ceylan YS, Cundari TR, Dias HVR. Heterobimetallic Silver-Iron Complexes Involving Fe(CO)5 Ligands. Journal of the American Chemical Society. PMID 28956899 DOI: 10.1021/Jacs.7B08595  0.674
2017 Nazemi A, Cundari TR. Control of C-H Bond Activation by Mo-Oxo Complexes: pKa or Bond Dissociation Free Energy (BDFE)? Inorganic Chemistry. PMID 28945088 DOI: 10.1021/Acs.Inorgchem.7B01738  0.786
2017 Najafian A, Cundari TR. Methane C-H Activation via 3d Metal Methoxide Complexes with Potentially Redox-Noninnocent Pincer Ligands: A Density Functional Theory Study. Inorganic Chemistry. PMID 28937744 DOI: 10.1021/Acs.Inorgchem.7B01736  0.845
2017 Olechnowicz F, Hillhouse GL, Cundari TR, Jordan RF. Heterolytic H-H and H-B Bond Cleavage Reactions of {(IPr)Ni(μ-S)}2. Inorganic Chemistry. PMID 28787144 DOI: 10.1021/Acs.Inorgchem.7B01420  0.418
2017 Parveen R, Cundari TR. Effect of Ancillary Ligands (A) on Oxidative Addition of CH4 to Re(III) Complexes: A = B, Al, CH, SiH, N, P Using MP2, CCSD(T) and MCSCF Methods. The Journal of Physical Chemistry. A. PMID 28650164 DOI: 10.1021/Acs.Jpca.7B04732  0.41
2017 Kundu S, Greene C, Williams KD, Salvador TK, Bertke JA, Cundari TR, Warren TH. Three Coordinate Copper(II) Aryls: Key Intermediates in C-O Bond Formation. Journal of the American Chemical Society. PMID 28590730 DOI: 10.1021/Jacs.7B04046  0.315
2017 Heins SP, Wolczanski PT, Cundari TR, MacMillan SN. Redox non-innocence permits catalytic nitrene carbonylation by (dadi)TiNAd (Ad = adamantyl). Chemical Science. 8: 3410-3418. PMID 28507712 DOI: 10.1039/C6Sc05610E  0.373
2017 Bakhoda AG, Jiang Q, Bertke JA, Cundari TR, Warren TH. Elusive Terminal Copper Arylnitrene Intermediates. Angewandte Chemie (International Ed. in English). PMID 28471064 DOI: 10.1002/Anie.201611275  0.372
2017 Bellows SM, Chakraborty S, Gary JB, Jones WD, Cundari TR. An Uncanny Dehydrogenation Mechanism: Polar Bond Control over Stepwise or Concerted Transition States. Inorganic Chemistry. PMID 28452472 DOI: 10.1021/Acs.Inorgchem.6B01800  0.723
2017 Moulder CA, Cundari TR. 5d Metal(IV) Imide Complexes. The Impact (or Lack Thereof) of d-Orbital Occupation on Methane Activation and Functionalization. Inorganic Chemistry. PMID 28146355 DOI: 10.1021/Acs.Inorgchem.6B02157  0.828
2017 Vaughan BA, Khani SK, Gary JB, Kammert JD, Webster-Gardiner MS, McKeown BA, Davis RJ, Cundari TR, Gunnoe TB. Mechanistic Studies of Single-Step Styrene Production Using a Rhodium(I) Catalyst. Journal of the American Chemical Society. PMID 28106388 DOI: 10.1021/Jacs.6B10658  0.795
2017 Prince BM, Cundari TR. Computational Study of Methane C–H Activation by Earth-Abundant Metal Amide/Aminyl Complexes Organometallics. 36: 3987-3994. DOI: 10.1021/Acs.Organomet.7B00600  0.8
2017 Joslin EE, McKeown BA, Cundari TR, Gunnoe TB. Studies of the decomposition of the ethylene hydrophenylation catalyst TpRu(CO)(NCMe)Ph Journal of Organometallic Chemistry. 847: 289-293. DOI: 10.1016/J.Jorganchem.2017.03.051  0.623
2017 Ceylan YS, Cundari TR. Comparison of Pd II vs Rh I -catalyzed catalytic cycle for single step styrene production Computational and Theoretical Chemistry. 1115: 313-322. DOI: 10.1016/J.Comptc.2017.07.002  0.481
2017 Jiang Q, Cundari TR. DFT investigation of C F bond activation by a low-coordinate cobalt(I) complex Computational and Theoretical Chemistry. 1105: 97-103. DOI: 10.1016/J.Comptc.2017.02.025  0.446
2017 Jia X, Gary JB, Gu S, Cundari TR, Gunnoe TB. Oxidative Hydrophenylation of Ethylene Using a Cationic Ru(II) Catalyst: Styrene Production with Ethylene as the Oxidant Israel Journal of Chemistry. 57: 1037-1046. DOI: 10.1002/Ijch.201700099  0.62
2017 Moulder CA, Cundari TR. A DFT Survey of the Effects of d-Electron Count and Metal Identity on the Activation and Functionalization of C−H Bonds for Mid to Late Transition Metals Israel Journal of Chemistry. 57: 1023-1031. DOI: 10.1002/Ijch.201700066  0.428
2016 Brereton KR, Bellows SM, Fallah H, Lopez AA, Adams RM, Miller AJ, Jones WD, Cundari TR. Aqueous Hydricity from Calculations of Reduction Potential and Acidity in Water. The Journal of Physical Chemistry. B. 120: 12911-12919. PMID 28002955 DOI: 10.1021/Acs.Jpcb.6B09864  0.799
2016 Brereton KR, Pitman CL, Cundari TR, Miller AJ. Solvent-Dependent Thermochemistry of an Iridium/Ruthenium H2 Evolution Catalyst. Inorganic Chemistry. 55: 12042-12051. PMID 27934303 DOI: 10.1021/Acs.Inorgchem.6B02223  0.4
2016 Bellows SM, Arnet NA, Gurubasavaraj PM, Brennessel WW, Bill E, Cundari TR, Holland PL. The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex. Journal of the American Chemical Society. PMID 27598037 DOI: 10.1021/Jacs.6B04654  0.443
2016 Ruch AA, Handa S, Kong F, Nesterov VN, Pahls DR, Cundari TR, Slaughter LM. Competing amination and C-H arylation pathways in Pd/xantphos-catalyzed transformations of binaphthyl triflates: switchable routes to chiral amines and helicene derivatives. Organic & Biomolecular Chemistry. PMID 27507596 DOI: 10.1039/C6Ob01102K  0.373
2016 Zhang S, Fallah H, Gardner EJ, Kundu S, Bertke JA, Cundari TR, Warren TH. A Dinitrogen Dicopper(I) Complex via a Mixed-Valence Dicopper Hydride. Angewandte Chemie (International Ed. in English). PMID 27409068 DOI: 10.1002/Anie.201603970  0.814
2016 Cundari TR. Methane Manifesto: A Theorist’s Perspective on Catalytic Light Alkane Functionalization Comments On Inorganic Chemistry. 37: 219-237. DOI: 10.1080/02603594.2016.1242487  0.452
2016 Wyvratt BM, Gaudet JR, Pardue DB, Marton A, Rudić S, Mader EA, Cundari TR, Mayer JM, Thompson LT. Reactivity of Hydrogen on and in Nanostructured Molybdenum Nitride: Crotonaldehyde Hydrogenation Acs Catalysis. 6: 5797-5806. DOI: 10.1021/Acscatal.6B00936  0.371
2016 Xu R, Chakraborty S, Bellows SM, Yuan H, Cundari TR, Jones WD. Iron-Catalyzed Homogeneous Hydrogenation of Alkenes under Mild Conditions by a Stepwise, Bifunctional Mechanism Acs Catalysis. 6: 2127-2135. DOI: 10.1021/Acscatal.5B02674  0.412
2016 Parveen R, Cundari TR. Effect of Ancillary Ligands on Oxidative Addition of CH4to Ta(III) Complexes Ta(OC2H4)3A (A = B, Al, CH, SiH, N, P): A Density Functional Theory Study Organometallics. 36: 64-73. DOI: 10.1021/Acs.Organomet.6B00690  0.41
2016 Morello GR, Cundari TR. Density Functional Study of Oxygen Insertion into Niobium–Phosphorus Bonds: Novel Mechanism for Liberating P3– Synthons Organometallics. 35: 3624-3634. DOI: 10.1021/Acs.Organomet.6B00679  0.639
2016 Menezes da Silva VH, Braga AAC, Cundari TR. N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki–Heck Catalytic Cycles Organometallics. 35: 3170-3181. DOI: 10.1021/Acs.Organomet.6B00532  0.484
2016 Fallah H, Horng F, Cundari TR. Theoretical Study of Two Possible Side Reactions for Reductive Functionalization of 3d Metal–Methyl Complexes by Hydroxide Ion: Deprotonation and Metal–Methyl Bond Dissociation Organometallics. 35: 950-958. DOI: 10.1021/Acs.Organomet.5B00986  0.483
2016 Jacobs BP, Agarwal RG, Wolczanski PT, Cundari TR, MacMillan SN. Fe(IV) alkylidenes are actually Fe(II), and a related octahedral Fe(II) "alkylidene" is a conjugated vinyl complex Polyhedron. DOI: 10.1016/J.Poly.2016.04.030  0.34
2016 Guan CS, Cundari TR. A density functional theory study of novel catalysts for the "green" synthesis of aziridines Computational and Theoretical Chemistry. 1091: 64-71. DOI: 10.1016/J.Comptc.2016.07.010  0.407
2016 Das A, Hua Y, Yousufuddin M, Cundari TR, Jeon J, Dias HVR. Gold-Mediated Isomerization of -Cyclooctyne to Ring Fused Olefinic Bicycles European Journal of Inorganic Chemistry. DOI: 10.1002/Ejic.201600021  0.35
2016 McKeown BA, Lee JP, Mei J, Cundari TR, Gunnoe TB. Transition Metal Mediated C-H Activation and Functionalization: The Role of Poly(pyrazolyl)borate and Poly(pyrazolyl)alkane Ligands European Journal of Inorganic Chemistry. 2016: 2296-2311. DOI: 10.1002/Ejic.201501470  0.643
2015 Kulkarni NV, Dash C, Jayaratna NB, Ridlen SG, Karbalaei Khani S, Das A, Kou X, Yousufuddin M, Cundari TR, Dias HV. Zinc(II)-Mediated Carbene Insertion into C-H Bonds in Alkanes. Inorganic Chemistry. PMID 26587680 DOI: 10.1021/Acs.Inorgchem.5B02134  0.446
2015 Heins SP, Morris WD, Wolczanski PT, Lobkovsky EB, Cundari TR. Nitrene Insertion into C-C and C-H Bonds of Diamide Diimine Ligands Ligated to Chromium and Iron. Angewandte Chemie (International Ed. in English). 54: 14407-11. PMID 26440694 DOI: 10.1002/Anie.201507463  0.397
2015 Vaughan BA, Webster-Gardiner MS, Cundari TR, Gunnoe TB. Organic chemistry. A rhodium catalyst for single-step styrene production from benzene and ethylene. Science (New York, N.Y.). 348: 421-4. PMID 25908817 DOI: 10.1126/Science.Aaa2260  0.604
2015 Chauncey Garrett E, Figg TM, Cundari TR. Correction to impact of d-orbital occupation on metal-carbon bond functionalization. Inorganic Chemistry. 54: 3711. PMID 25785987 DOI: 10.1021/Acs.Inorgchem.5B00574  0.769
2015 Lehman MC, Pahls DR, Meredith JM, Sommer RD, Heinekey DM, Cundari TR, Ison EA. Oxyfunctionalization with Cp*Ir(III)(NHC)(Me)(Cl) with O₂: identification of a rare bimetallic Ir(IV) μ-oxo intermediate. Journal of the American Chemical Society. 137: 3574-84. PMID 25700811 DOI: 10.1021/Ja512905T  0.421
2015 Ou WC, Cundari TR. DFT Modeling of the Aldehyde-Water Shift Reaction with a Cationic Cp∗Ir Catalyst Acs Catalysis. 5: 225-232. DOI: 10.1021/Cs501222M  0.399
2015 Olatunji-Ojo O, Cundari TR. Effect of Ligand Connectivity and Charge State on the Amination of C-H Bonds by Copper Amide Complexes Organometallics. 34: 5045-5050. DOI: 10.1021/Acs.Organomet.5B00623  0.448
2015 Bellows SM, Cundari TR, Jones WD. Methane Is the Best Substrate for C(sp3)-H Activation with Cp∗(PMe3)Co(Me)(OTf): A Density Functional Theory Study Organometallics. 34: 4032-4038. DOI: 10.1021/Acs.Organomet.5B00452  0.456
2015 Lindley BM, Wolczanski PT, Cundari TR, Lobkovsky EB. First-Row Transition Metal and Lithium Pyridine-ene-amide Complexes Exhibiting N- and C-Isomers and Ligand-Based Activation of Benzylic C-H Bonds Organometallics. 34: 4656-4668. DOI: 10.1021/Acs.Organomet.5B00385  0.387
2015 Chauncey Garrett E, Figg TM, Cundari TR. Errautm:Impact of d-orbital occupation on metal-carbon bond functionalization (Inorganic Chemistry (2014) 53 (14) (7789-7798) (DOI: 10.1021/ic5015048)) Inorganic Chemistry. 54: 3711. DOI: 10.1021/acs.inorgchem.5b00574  0.75
2015 Teaw SL, Thornton BW, Qian J, Jia F, Pahls DR, Cundari TR. DFT study of reductive functionalization in cis and trans cobalt-methyl-bipyridine complexes Computational and Theoretical Chemistry. 1073: 102-105. DOI: 10.1016/J.Comptc.2015.09.021  0.476
2015 Fallah H, Cundari TR. Reductive functionalization of 3d metal-methyl complexes: The greater importance of ligand than metal Computational and Theoretical Chemistry. 1069: 86-95. DOI: 10.1016/J.Comptc.2015.06.011  0.468
2015 Khani SK, Cundari TR. A comparison of the Simmons-Smith reaction with carbenoids to nitrenoids and oxenoids Computational and Theoretical Chemistry. 1056: 61-73. DOI: 10.1016/J.Comptc.2015.01.005  0.403
2015 Vaughan BA, Webster-Gardiner MS, Cundari TR, Gunnoe TB. ChemInform Abstract: A Rhodium Catalyst for Single-Step Styrene Production from Benzene and Ethylene. Cheminform. 46: no-no. DOI: 10.1002/chin.201539054  0.51
2014 Mindiola DJ, Waterman R, Iluc VM, Cundari TR, Hillhouse GL. Carbon-hydrogen bond activation, C-N bond coupling, and cycloaddition reactivity of a three-coordinate nickel complex featuring a terminal imido ligand. Inorganic Chemistry. 53: 13227-38. PMID 25437507 DOI: 10.1021/Ic5026153  0.464
2014 Prince BM, Cundari TR, Tymczak CJ. DFT study of the reaction of a two-coordinate iron(II) dialkyl complex with molecular oxygen. The Journal of Physical Chemistry. A. 118: 11056-61. PMID 25355170 DOI: 10.1021/Jp5082438  0.764
2014 Otten BM, Figg TM, Cundari TR. The curious case of mesityl azide and its reactivity with bpyNiEt2. Inorganic Chemistry. 53: 11633-9. PMID 25325403 DOI: 10.1021/Ic501766K  0.791
2014 De Jesus MC, Ingle BL, Barakat KA, Shrestha B, Slavens KD, Cundari TR, Anderson ME. The role of strong electrostatic interactions at the dimer interface of human glutathione synthetase. The Protein Journal. 33: 403-9. PMID 25070563 DOI: 10.1007/S10930-014-9573-Y  0.787
2014 Bagchi V, Paraskevopoulou P, Das P, Chi L, Wang Q, Choudhury A, Mathieson JS, Cronin L, Pardue DB, Cundari TR, Mitrikas G, Sanakis Y, Stavropoulos P. A versatile tripodal Cu(I) reagent for C-N bond construction via nitrene-transfer chemistry: catalytic perspectives and mechanistic insights on C-H aminations/amidinations and olefin aziridinations. Journal of the American Chemical Society. 136: 11362-81. PMID 25025754 DOI: 10.1021/Ja503869J  0.446
2014 Garrett EC, Figg TM, Cundari TR. Impact of d-orbital occupation on metal-carbon bond functionalization. Inorganic Chemistry. 53: 7789-98. PMID 25010418 DOI: 10.1021/Ic5015048  0.799
2014 McDougald RN, Chilukuri B, Jia H, Perez MR, Rabaâ H, Wang X, Nesterov VN, Cundari TR, Gnade BE, Omary MA. Molecular and electronic structure of cyclic trinuclear gold(I) carbeniate complexes: insights for structure/luminescence/conductivity relationships. Inorganic Chemistry. 53: 7485-99. PMID 24961904 DOI: 10.1021/Ic500808Q  0.36
2014 Jang ES, McMullin CL, Käß M, Meyer K, Cundari TR, Warren TH. Copper(II) anilides in sp³ C-H amination. Journal of the American Chemical Society. 136: 10930-40. PMID 24940616 DOI: 10.1021/Ja5026547  0.34
2014 Joslin EE, Quillian B, Gunnoe TB, Cundari TR, Sabat M, Myers WH. C-H activation of pyrazolyl ligands by Ru(II). Inorganic Chemistry. 53: 6270-9. PMID 24866703 DOI: 10.1021/Ic500811N  0.634
2014 Williams VA, Wolczanski PT, Sutter J, Meyer K, Lobkovsky EB, Cundari TR. Iron complexes derived from {nacnac-(CH2py)2}- and {nacnac-(CH2py)(CHpy)}n ligands: stabilization of iron(II) via redox noninnocence. Inorganic Chemistry. 53: 4459-74. PMID 24762120 DOI: 10.1021/Ic5001123  0.318
2014 O'Reilly ME, Pahls DR, Webb JR, Boaz NC, Majumdar S, Hoff CD, Groves JT, Cundari TR, Gunnoe TB. Reductive functionalization of a rhodium(III)-methyl bond by electronic modification of the supporting ligand. Dalton Transactions (Cambridge, England : 2003). 43: 8273-81. PMID 24715057 DOI: 10.1039/C4Dt00234B  0.667
2014 Prince BM, Gunnoe TB, Cundari TR. Oxy-functionalization of Group 9 and 10 transition metal methyl ligands: use of pyridine-based hemi-labile ligands. Dalton Transactions (Cambridge, England : 2003). 43: 7608-14. PMID 24699887 DOI: 10.1039/C4Dt00371C  0.838
2014 Pardue DB, Mei J, Cundari TR, Gunnoe TB. Density functional theory study of oxygen-atom insertion into metal-methyl bonds of iron(II), ruthenium(II), and osmium(II) complexes: study of metal-mediated C-O bond formation. Inorganic Chemistry. 53: 2968-75. PMID 24571202 DOI: 10.1021/Ic402759W  0.683
2014 Ingle BL, Cundari TR. Impact of divalent metal cations on the catalysis of peptide bonds: A DFT study Journal of Coordination Chemistry. 67: 3920-3931. DOI: 10.1080/00958972.2014.964223  0.386
2014 Burgess SA, Joslin EE, Gunnoe TB, Cundari TR, Sabat M, Myers WH. Hydrophenylation of ethylene using a cationic Ru(ii) catalyst: Comparison to a neutral Ru(ii) catalyst Chemical Science. 5: 4355-4366. DOI: 10.1039/C4Sc01665C  0.618
2014 Gao R, Pahls DR, Cundari TR, Yi CS. Experimental and computational studies of the ruthenium-catalyzed hydrosilylation of alkynes: Mechanistic insights into the regio- and stereoselective formation of vinylsilanes Organometallics. 33: 6937-6944. DOI: 10.1021/Om501019J  0.373
2014 Mei J, Pardue DB, Kalman SE, Gunnoe TB, Cundari TR, Sabat M. Oxygen atom insertion into iron(II) phenyl and methyl bonds: A key step for catalytic hydrocarbon functionalization Organometallics. 33: 5597-5605. DOI: 10.1021/Om500914H  0.616
2014 O'Reilly ME, Pahls DR, Cundari TR, Gunnoe TB. Reductive functionalization of a rhodium(III)-methyl bond in acidic media: Key step in the electrophilic functionalization of methane Organometallics. 33: 6504-6510. DOI: 10.1021/Om5008456  0.638
2014 Pahls DR, Allen KE, Goldberg KI, Cundari TR. Understanding the effect of ancillary ligands on concerted metalation-deprotonation by (dmPhebox)Ir(OAc)2(H2O) complexes: A DFT study Organometallics. 33: 6413-6419. DOI: 10.1021/Om500752M  0.468
2014 Pahls DR, Groves JT, Gunnoe TB, Cundari TR. Theoretical study of reductive functionalization of methyl ligands of group 9 complexes supported by two bipyridyl ligands: A key step in catalytic hydrocarbon functionalization Organometallics. 33: 1936-1944. DOI: 10.1021/Om4010093  0.657
2014 Prince BM, Cundari TR, Tymczak CJ. DFT study of the reaction of a two-coordinate iron(II) dialkyl complex with molecular oxygen Journal of Physical Chemistry A. 118: 11056-11061. DOI: 10.1021/jp5082438  0.748
2014 Otten BM, Figg TM, Cundari TR. The curious case of mesityl azide and its reactivity with bpyNiEt2 Inorganic Chemistry. 53: 11633-11639. DOI: 10.1021/ic501766k  0.699
2014 Garrett EC, Figg TM, Cundari TR. Impact of d-orbital occupation on metal-carbon bond functionalization Inorganic Chemistry. 53: 7789-7798. DOI: 10.1021/ic5015048  0.756
2014 Brewster TP, Ou WC, Tran JC, Goldberg KI, Hanson SK, Cundari TR, Heinekey DM. Iridium, rhodium, and ruthenium catalysts for the "aldehyde-water shift" reaction Acs Catalysis. 4: 3034-3038. DOI: 10.1021/Cs500843A  0.376
2014 McKeown BA, Prince BM, Ramiro Z, Gunnoe TB, Cundari TR. PtII-catalyzed hydrophenylation of α-olefins: Variation of linear/branched products as a function of ligand donor ability Acs Catalysis. 4: 1607-1615. DOI: 10.1021/Cs400988W  0.825
2014 Hulley EB, Williams VA, Morris WD, Wolczanski PT, Hernández-Burgos K, Lobkovsky EB, Cundari TR. Disparate reactivity from isomeric {Me2C(CH2NCHpy)2} and {Me2C(CHNCH2py)2} chelates in iron complexation Dedicated to Prof. John E. Bercaw on the occasion of his 70th birthday; Unparalleled as a mentor, John sets the bar for exemplifying the joy of experimentation in the investigation of organometallic chemistry. Polyhedron. 84: 182-191. DOI: 10.1016/J.Poly.2014.07.039  0.381
2014 Freitag CR, Birk FJ, Ou WC, Cundari TR. Modeling of late 3d transition metal metathesis of tert-butoxide complexes with amines Polyhedron. 80: 112-116. DOI: 10.1016/J.Poly.2014.02.031  0.437
2014 Webb JR, Burgess SA, Cundari TR, Gunnoe TB. ChemInform Abstract: Activation of Carbon-Hydrogen Bonds and Dihydrogen by 1,2-CH-Addition Across Metal-Heteroatom Bonds Cheminform. 45: no-no. DOI: 10.1002/chin.201407264  0.591
2013 Webb JR, Burgess SA, Cundari TR, Gunnoe TB. Activation of carbon-hydrogen bonds and dihydrogen by 1,2-CH-addition across metal-heteroatom bonds. Dalton Transactions (Cambridge, England : 2003). 42: 16646-65. PMID 24064606 DOI: 10.1039/C3Dt52164H  0.672
2013 Dash C, Yousufuddin M, Cundari TR, Dias HV. Gold-mediated expulsion of dinitrogen from organic azides. Journal of the American Chemical Society. 135: 15479-88. PMID 24053659 DOI: 10.1021/Ja406027X  0.318
2013 Cundari TR. Chemical bonding involving d-orbitals. Chemical Communications (Cambridge, England). 49: 9521-5. PMID 24013652 DOI: 10.1039/C3Cc45204B  0.331
2013 Jayaratna NB, Pardue DB, Ray S, Yousufuddin M, Thakur KG, Cundari TR, Dias HVR. Silver(i) complexes of tris(pyrazolyl)borate ligands bearing six trifluoromethyl and three additional electron-withdrawing substituents Dalton Transactions. 42: 15399-15410. PMID 24013162 DOI: 10.1039/C3Dt52152D  0.346
2013 Prince BM, Cundari TR. Methane C-H bond activation by "naked" alkali metal imidyl and alkaline earth metal imide complexes. The role of ligand spin and nucleophilicity. The Journal of Physical Chemistry. A. 117: 9245-51. PMID 23978308 DOI: 10.1021/Jp404951E  0.805
2013 Olatunji-Ojo OA, Cundari TR. C-H activation by multiply bonded complexes with potentially noninnocent ligands: a computational study. Inorganic Chemistry. 52: 8106-13. PMID 23802880 DOI: 10.1021/Ic400804X  0.476
2013 Frazier BA, Williams VA, Wolczanski PT, Bart SC, Meyer K, Cundari TR, Lobkovsky EB. C-C bond formation and related reactions at the CNC backbone in (smif)FeX (smif = 1,3-di-(2-pyridyl)-2-azaallyl): dimerizations, 3 + 2 cyclization, and nucleophilic attack; transfer hydrogenations and alkyne trimerization (X = N(TMS)2, dpma = (di-(2-pyridyl-methyl)-amide)). Inorganic Chemistry. 52: 3295-312. PMID 23448130 DOI: 10.1021/Ic302783Y  0.389
2013 Bartholomew ER, Volpe EC, Wolczanski PT, Lobkovsky EB, Cundari TR. Selective extraction of N2 from air by diarylimine iron complexes. Journal of the American Chemical Society. 135: 3511-27. PMID 23363318 DOI: 10.1021/Ja311021U  0.304
2013 Campos J, Kundu S, Pahls DR, Brookhart M, Carmona E, Cundari TR. Mechanism of hydrogenolysis of an iridium-methyl bond: evidence for a methane complex intermediate. Journal of the American Chemical Society. 135: 1217-20. PMID 23311932 DOI: 10.1021/Ja310982V  0.444
2013 Mei J, Carsch KM, Freitag CR, Gunnoe TB, Cundari TR. Variable pathways for oxygen atom insertion into metal-carbon bonds: the case of Cp*W(O)2(CH2SiMe3). Journal of the American Chemical Society. 135: 424-35. PMID 23259753 DOI: 10.1021/Ja309755G  0.638
2013 Figg TM, Cundari TR. Computational Hammett analysis of redox based oxy-insertion by Pt(II) complexes. Dalton Transactions (Cambridge, England : 2003). 42: 4114-21. PMID 23154749 DOI: 10.1039/C2Dt31983G  0.788
2013 Laskowski CA, Morello GR, Saouma CT, Cundari TR, Hillhouse GL. Single-electron oxidation of N-heterocyclic carbene-supported nickel amides yielding benzylic C-H activation Chemical Science. 4: 170-174. DOI: 10.1039/C2Sc21345A  0.693
2013 Figg TM, Cundari TR. Computational Hammett analysis of redox based oxy-insertion by Pt(ii) complexes Dalton Transactions. 42: 4114-4121. DOI: 10.1039/c2dt31983g  0.75
2013 McKeown BA, Gonzalez HE, Michaelos T, Gunnoe TB, Cundari TR, Crabtree RH, Sabat M. Control of olefin hydroarylation catalysis via a sterically and electronically flexible platinum(II) catalyst scaffold Organometallics. 32: 3903-3913. DOI: 10.1021/Om400390E  0.758
2013 Bellows SM, Cundari TR, Holland PL. Spin Crossover during β-Hydride Elimination in High-Spin Iron(II)- and Cobalt(II)-Alkyl Complexes Organometallics. 32: 4741-4751. DOI: 10.1021/Om400325X  0.344
2013 McKeown BA, Gonzalez HE, Friedfeld MR, Brosnahan AM, Gunnoe TB, Cundari TR, Sabat M. Platinum(II)-catalyzed ethylene hydrophenylation: Switching selectivity between alkyl- and vinylbenzene production Organometallics. 32: 2857-2865. DOI: 10.1021/Om400306W  0.756
2013 Figg TM, Schoendorff G, Chilukuri B, Cundari TR. Structure and bonding of palladium oxos as possible intermediates in metal-carbon oxy insertion reactions Organometallics. 32: 4993-4996. DOI: 10.1021/Om400290R  0.832
2013 Fianchini M, Campana CF, Chilukuri B, Cundari TR, Petricek V, Dias HVR. Use of [SbF6]- to isolate cationic copper and silver adducts with more than one ethylene on the metal center Organometallics. 32: 3034-3041. DOI: 10.1021/Om4002439  0.36
2013 Kalman SE, Petit A, Gunnoe TB, Ess DH, Cundari TR, Sabat M. Facile and regioselective C-H bond activation of aromatic substrates by an fe(II) complex involving a spin-forbidden pathway Organometallics. 32: 1797-1806. DOI: 10.1021/Om301219T  0.654
2013 Prince BM, Cundari TR. Methane C-H bond activation by "naked" alkali metal imidyl and alkaline earth metal imide complexes. the role of ligand spin and nucleophilicity Journal of Physical Chemistry A. 117: 9245-9251. DOI: 10.1021/jp404951e  0.777
2013 Olatunji-Ojo OA, Cundari TR. C-H activation by multiply bonded complexes with potentially noninnocent ligands: A computational study Inorganic Chemistry. 52: 8106-8113. DOI: 10.1021/ic400804x  0.317
2013 McKeown BA, Gonzalez HE, Gunnoe TB, Cundari TR, Sabat M. PtII-catalyzed ethylene hydrophenylation: Influence of dipyridyl chelate ring size on catalyst activity and longevity Acs Catalysis. 3: 1165-1171. DOI: 10.1021/Cs400231F  0.743
2013 McMullin CL, Pierpont AW, Cundari TR. Complete methane-to-methanol catalytic cycle: A DFT study of oxygen atom transfer from N2O to late-row (MNi, Cu, Zn) β-diketiminate CH activation catalysts Polyhedron. 52: 945-956. DOI: 10.1016/J.Poly.2012.07.019  0.769
2013 Pardue DB, Gustafson SJ, Periana RA, Ess DH, Cundari TR. Computational study of carbon-hydrogen bond deprotonation by alkali metal superbases Computational and Theoretical Chemistry. 1019: 85-93. DOI: 10.1016/J.Comptc.2013.06.041  0.434
2013 Webb JR, Figg TM, Otten BM, Cundari TR, Gunnoe TB, Sabat M. PtII and RhIII hydrocarbyl complexes bearing coordinated oxygen atom delivery reagents European Journal of Inorganic Chemistry. 4515-4525. DOI: 10.1002/Ejic.201300434  0.823
2013 Marshak MP, Rosenfeld DC, Morris WD, Wolczanski PT, Lobkovsky EB, Cundari TR. Lewis bases trigger intramolecular CH-bond activation: (tBu 3SiO)2W=NtBu (tBu 3SiO)(κO,κC-tBu2SiOCMe 2CH2)HW=NtBu European Journal of Inorganic Chemistry. 4056-4067. DOI: 10.1002/Ejic.201300234  0.408
2012 Wigington BN, Drummond ML, Cundari TR, Thorn DL, Hanson SK, Scott SL. A biomimetic pathway for vanadium-catalyzed aerobic oxidation of alcohols: evidence for a base-assisted dehydrogenation mechanism. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 14981-8. PMID 23080554 DOI: 10.1002/Chem.201202499  0.404
2012 Jorgensen KR, Cundari TR, Wilson AK. Interaction energies of CO 2·amine complexes: Effects of amine substituents Journal of Physical Chemistry A. 116: 10403-10411. PMID 23016621 DOI: 10.1021/Jp305347B  0.359
2012 Hanley PS, Marquard SL, Cundari TR, Hartwig JF. Reductive elimination of alkylamines from low-valent, alkylpalladium(II) amido complexes. Journal of the American Chemical Society. 134: 15281-4. PMID 22934822 DOI: 10.1021/Ja307558X  0.446
2012 Frazier BA, Wolczanski PT, Keresztes I, DeBeer S, Lobkovsky EB, Pierpont AW, Cundari TR. Synthetic approaches to (smif)2Ti (smif = 1,3-di-(2-pyridyl)-2-azaallyl) reveal redox non-innocence and C-C bond-formation. Inorganic Chemistry. 51: 8177-86. PMID 22830452 DOI: 10.1021/Ic300590T  0.77
2012 Pouy MJ, Milczek EM, Figg TM, Otten BM, Prince BM, Gunnoe TB, Cundari TR, Groves JT. Flavin-catalyzed insertion of oxygen into rhenium-methyl bonds. Journal of the American Chemical Society. 134: 12920-3. PMID 22827584 DOI: 10.1021/Ja3054139  0.81
2012 Figg TM, Holland PL, Cundari TR. Cooperativity between low-valent iron and potassium promoters in dinitrogen fixation. Inorganic Chemistry. 51: 7546-50. PMID 22734966 DOI: 10.1021/Ic300150U  0.769
2012 Wiese S, McAfee JL, Pahls DR, McMullin CL, Cundari TR, Warren TH. C-H functionalization reactivity of a nickel-imide. Journal of the American Chemical Society. 134: 10114-21. PMID 22616768 DOI: 10.1021/Ja302149K  0.363
2012 Joslin EE, McMullin CL, Gunnoe TB, Cundari TR, Sabat M, Myers WH. Coordination chemistry of 4-methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: preparation and characterization of Ru(II) complexes. Inorganic Chemistry. 51: 4791-801. PMID 22452567 DOI: 10.1021/Ic300109B  0.613
2012 Figg TM, Webb JR, Cundari TR, Gunnoe TB. Carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations: a computational study on the impact of metal identity. Journal of the American Chemical Society. 134: 2332-9. PMID 22188276 DOI: 10.1021/Ja2102778  0.831
2012 Joslin EE, McMullin CL, Gunnoe TB, Cundari TR, Sabat M, Myers WH. Catalytic hydroarylation of ethylene using TpRu(L)(NCMe)Ph (L = 2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane): Comparison to TpRu(L′)(NCMe) Ph systems (L′ = CO, PMe 3, P(pyr) 3, or P(OCH 2) 3CEt) Organometallics. 31: 6851-6860. DOI: 10.1021/Om300676E  0.58
2012 Figg TM, Cundari TR. Mechanistic study of oxy insertion into Nickel-carbon bonds with nitrous oxide Organometallics. 31: 4998-5004. DOI: 10.1021/Om300270X  0.811
2012 Prince BM, Cundari TR. C-H bond activation of methane by Pt II-N-heterocyclic carbene complexes. the importance of having the ligands in the right place at the right time Organometallics. 31: 1042-1048. DOI: 10.1021/Om201114D  0.809
2012 Liu C, Cundari TR, Wilson AK. CO 2 reduction on transition metal (Fe, Co, Ni, and Cu) surfaces: In comparison with homogeneous catalysis Journal of Physical Chemistry C. 116: 5681-5688. DOI: 10.1021/Jp210480C  0.373
2012 Pouy MJ, Delp SA, Uddin J, Ramdeen VM, Cochrane NA, Fortman GC, Gunnoe TB, Cundari TR, Sabat M, Myers WH. Intramolecular hydroalkoxylation and hydroamination of alkynes catalyzed by Cu(I) complexes supported by N-heterocyclic carbene ligands Acs Catalysis. 2: 2182-2193. DOI: 10.1021/Cs300544W  0.637
2012 Cundari TR, Gonzalez HE. A computational comparison of Ni II and Pt II hydrido-tris(pyrazolyl)borate supported hydroarylation catalysis Journal of Molecular Catalysis a: Chemical. 353: 1-6. DOI: 10.1016/J.Molcata.2011.11.007  0.703
2012 Carsch KM, Cundari TR. DFT modeling of a methane-to-methanol catalytic cycle via Group 6 organometallics: The role of metal in determining the mode of C-H activation Computational and Theoretical Chemistry. 980: 133-137. DOI: 10.1016/J.Comptc.2011.11.039  0.483
2011 Frazier BA, Bartholomew ER, Wolczanski PT, DeBeer S, Santiago-Berrios M, Abruña HD, Lobkovsky EB, Bart SC, Mossin S, Meyer K, Cundari TR. Synthesis and characterization of (smif)2M(n) (n = 0, M = V, Cr, Mn, Fe, Co, Ni, Ru; n = +1, M = Cr, Mn, Co, Rh, Ir; smif =1,3-di-(2-pyridyl)-2-azaallyl). Inorganic Chemistry. 50: 12414-36. PMID 22091985 DOI: 10.1021/Ic200376F  0.328
2011 McKeown BA, Gonzalez HE, Friedfeld MR, Gunnoe TB, Cundari TR, Sabat M. Mechanistic studies of ethylene hydrophenylation catalyzed by bipyridyl Pt(II) complexes. Journal of the American Chemical Society. 133: 19131-52. PMID 22060179 DOI: 10.1021/Ja206064V  0.774
2011 Liu C, Cundari TR, Wilson AK. Reaction mechanism of the reverse water-gas shift reaction using first-row middle transition metal catalysts L'M (M = Fe, Mn, Co): a computational study. Inorganic Chemistry. 50: 8782-9. PMID 21838224 DOI: 10.1021/Ic200602V  0.43
2011 Brown TR, Drummond ML, Barelier S, Crutchfield AS, Dinescu A, Slavens KD, Cundari TR, Anderson ME. Aspartate 458 of human glutathione synthetase is important for cooperativity and active site structure. Biochemical and Biophysical Research Communications. 411: 536-42. PMID 21771585 DOI: 10.1016/J.Bbrc.2011.06.166  0.552
2011 Dugan TR, Sun X, Rybak-Akimova EV, Olatunji-Ojo O, Cundari TR, Holland PL. A masked two-coordinate cobalt(I) complex that activates C-F bonds. Journal of the American Chemical Society. 133: 12418-21. PMID 21770365 DOI: 10.1021/Ja2052914  0.406
2011 Slavens KD, Brown TR, Barakat KA, Cundari TR, Anderson ME. Valine 44 and valine 45 of human glutathione synthetase are key for subunit stability and negative cooperativity. Biochemical and Biophysical Research Communications. 410: 597-601. PMID 21683691 DOI: 10.1016/J.Bbrc.2011.06.034  0.764
2011 Cowley RE, Eckert NA, Vaddadi S, Figg TM, Cundari TR, Holland PL. Selectivity and mechanism of hydrogen atom transfer by an isolable imidoiron(III) complex. Journal of the American Chemical Society. 133: 9796-811. PMID 21563763 DOI: 10.1021/Ja2005303  0.831
2011 Webb JR, Munro-Leighton C, Pierpont AW, Gurkin JT, Gunnoe TB, Cundari TR, Sabat M, Petersen JL, Boyle PD. Pt(II) and Pt(IV) amido, aryloxide, and hydrocarbyl complexes: synthesis, characterization, and reaction with dihydrogen and substrates that possess C-H bonds. Inorganic Chemistry. 50: 4195-211. PMID 21443233 DOI: 10.1021/Ic200153N  0.796
2011 Laskowski CA, Miller AJ, Hillhouse GL, Cundari TR. A two-coordinate nickel imido complex that effects C−H amination. Journal of the American Chemical Society. 133: 771-3. PMID 21175213 DOI: 10.1021/Ja1101213  0.43
2011 Pierpont AW, Cundari TR. Dinitrogen activation by low-coordinate transition metal complexes Journal of Coordination Chemistry. 64: 3123-3135. DOI: 10.1080/00958972.2011.616586  0.793
2011 Figg TM, Cundari TR, Gunnoe TB. Non-redox oxy-insertion via organometallic Baeyer-Villiger transformations: A computational Hammett study of platinum(II) complexes Organometallics. 30: 3779-3785. DOI: 10.1021/Om200258D  0.813
2011 Delp SA, Goj LA, Pouy MJ, Munro-Leighton C, Lee JP, Gunnoe TB, Cundari TR, Petersen JL. Well-defined copper(I) amido complex and aryl iodides reacting to form aryl amines Organometallics. 30: 55-57. DOI: 10.1021/Om101084E  0.636
2011 Chilukuri B, Cundari TR. Modeling the deposition of metal atoms on a p-type organometallic conductor: Implications for stability and electron transfer Journal of Physical Chemistry C. 115: 5997-6003. DOI: 10.1021/Jp111337R  0.304
2011 Morello GR, Cundari TR, Gunnoe TB. DFT study of group 8 catalysts for the hydrophenylation of ethylene: Influence of ancillary ligands and metal identity Journal of Organometallic Chemistry. 697: 15-22. DOI: 10.1016/J.Jorganchem.2011.09.019  0.755
2011 Cundari TR, Prince BM. DFT study of the reactivity of methane and dioxygen with d 10-L2M complexes Journal of Organometallic Chemistry. 696: 3982-3986. DOI: 10.1016/J.Jorganchem.2011.06.015  0.782
2011 Williams VA, Manke DR, Wolczanski PT, Cundari TR. Carbon dioxide reduction by early metal compounds: A propensity for oxygen atom transfer Inorganica Chimica Acta. 369: 203-214. DOI: 10.1016/J.Ica.2010.12.045  0.366
2011 Cundari TR, Janardan SS, Olatunji-Ojo O, Wilson BR. A first-principles study of diatomic NiAl: Ground state, structure, and spectroscopic constants International Journal of Quantum Chemistry. 111: 4303-4308. DOI: 10.1002/Qua.22962  0.356
2010 Gibson JS, Uddin J, Cundari TR, Bodiford NK, Wilson AK. First-principle study of structure and stability of nickel carbides. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 445503. PMID 21403350 DOI: 10.1088/0953-8984/22/44/445503  0.337
2010 Wiese S, Badiei YM, Gephart RT, Mossin S, Varonka MS, Melzer MM, Meyer K, Cundari TR, Warren TH. Catalytic C-H amination with unactivated amines through copper(II) amides. Angewandte Chemie (International Ed. in English). 49: 8850-5. PMID 20845346 DOI: 10.1002/Anie.201003676  0.346
2010 Dinescu A, Brown TR, Barelier S, Cundari TR, Anderson ME. The role of the glycine triad in human glutathione synthetase. Biochemical and Biophysical Research Communications. 400: 511-6. PMID 20800579 DOI: 10.1016/J.Bbrc.2010.08.081  0.547
2010 Hulley EB, Bonanno JB, Wolczanski PT, Cundari TR, Lobkovsky EB. Pnictogen-hydride activation by (silox)3Ta (silox = (t)Bu3SiO); attempts to circumvent the constraints of orbital symmetry in N2 activation. Inorganic Chemistry. 49: 8524-44. PMID 20722448 DOI: 10.1021/Ic101147X  0.365
2010 Cowley RE, DeYonker NJ, Eckert NA, Cundari TR, DeBeer S, Bill E, Ottenwaelder X, Flaschenriem C, Holland PL. Three-coordinate terminal imidoiron(III) complexes: structure, spectroscopy, and mechanism of formation. Inorganic Chemistry. 49: 6172-87. PMID 20524625 DOI: 10.1021/Ic100846B  0.406
2010 Liu C, Munjanja L, Cundari TR, Wilson AK. Theoretical studies on the catalysis of the reverse water-gas shift reaction using first-row transition metal beta-diketiminato complexes. The Journal of Physical Chemistry. A. 114: 6207-16. PMID 20462216 DOI: 10.1021/Jp911616Y  0.387
2010 Webb JR, Pierpont AW, Munro-Leighton C, Gunnoe TB, Cundari TR, Boyle PD. Net hydrogenation of Pt-NHPh bond is catalyzed by elemental Pt. Journal of the American Chemical Society. 132: 4520-1. PMID 20222680 DOI: 10.1021/Ja9102309  0.804
2010 Machonkin TE, Holland PL, Smith KN, Liberman JS, Dinescu A, Cundari TR, Rocks SS. Determination of the active site of Sphingobium chlorophenolicum 2,6-dichlorohydroquinone dioxygenase (PcpA). Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 291-301. PMID 19924449 DOI: 10.1007/S00775-009-0602-9  0.574
2010 Pierpont AW, Cundari TR. Computational study of methane C-H activation by first-row late transition metal L(n)M=E (M: Fe, Co, Ni) complexes. Inorganic Chemistry. 49: 2038-46. PMID 19697950 DOI: 10.1021/Ic901250Z  0.772
2010 Remy MS, Cundari TR, Sanford MS. Computational and experimental studies of methyl group exchange between palladium(II) centers Organometallics. 29: 1522-1525. DOI: 10.1021/Om901039U  0.323
2010 Ke Z, Cundari TR. Palladium-Catalyzed C-H Activation/C-N bond formation Reactions: DFT study of reaction mechanisms and reactive intermediates Organometallics. 29: 821-834. DOI: 10.1021/Om900895T  0.668
2010 Cundari TR, Chilukuri B, Hudson JM, Minot C, Omary MA, Rabaâ H. Periodic and molecular modeling study of donor-Acceptor Interactions in (dbbpy)Pt(tdt)TENF and [Pt(dbbpy)(tdt)]2·TENF Organometallics. 29: 795-800. DOI: 10.1021/Om900676M  0.337
2010 Ess DH, Gunnoe TB, Cundari TR, Goddard WA, Periana RA. Ligand lone-pair influence on hydrocarbon C-H activation: A computational perspective Organometallics. 29: 6801-6815. DOI: 10.1021/Om100974Q  0.684
2010 Amme MJ, Kazi AB, Cundari TR. Copper-catalyzed phosphinidene transfer to ethylene, acetylene, and carbon monoxide: A computational study International Journal of Quantum Chemistry. 110: 1702-1711. DOI: 10.1002/Qua.22297  0.356
2010 CUNDARI TR, MATSUNAGA N, MOODY EW. ChemInform Abstract: Elimination and Activation of Methane and Larger Hydrocarbons Cheminform. 27: no-no. DOI: 10.1002/chin.199632032  0.618
2010 Gunnoe TB, McKeown BA, Friedfeld MR, Cundari TR, Sabat M. Study of ethylene hydrophenylation catalyzed by cationic Pt(II) complexes Acs National Meeting Book of Abstracts.  0.575
2010 Cundari TR, Prince BM, Figg TM. Methane to methanol: A DFT study of the oxy-functionalization of metal alkyls Acs National Meeting Book of Abstracts.  0.802
2009 Tekarli SM, Williams TG, Cundari TR. Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functional Theory with Single- and Multireference Correlation Consistent Composite Approaches. Journal of Chemical Theory and Computation. 5: 2959-2966. PMID 26609977 DOI: 10.1021/Ct900277M  0.414
2009 Harrold ND, Waterman R, Hillhouse GL, Cundari TR. Group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds. Journal of the American Chemical Society. 131: 12872-3. PMID 19737011 DOI: 10.1021/Ja904370H  0.384
2009 Cundari TR, Wilson AK, Drummond ML, Gonzalez HE, Jorgensen KR, Payne S, Braunfeld J, De Jesus M, Johnson VM. CO2-formatics: how do proteins bind carbon dioxide? Journal of Chemical Information and Modeling. 49: 2111-5. PMID 19705826 DOI: 10.1021/Ci9002377  0.607
2009 DeYonker NJ, Williams TG, Imel AE, Cundari TR, Wilson AK. Accurate thermochemistry for transition metal complexes from first-principles calculations. The Journal of Chemical Physics. 131: 024106. PMID 19603969 DOI: 10.1063/1.3160667  0.416
2009 Tekarli SM, Drummond ML, Williams TG, Cundari TR, Wilson AK. Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets. The Journal of Physical Chemistry. A. 113: 8607-14. PMID 19572689 DOI: 10.1021/Jp811503V  0.392
2009 Ding K, Pierpont AW, Brennessel WW, Lukat-Rodgers G, Rodgers KR, Cundari TR, Bill E, Holland PL. Cobalt-dinitrogen complexes with weakened N-N bonds. Journal of the American Chemical Society. 131: 9471-2. PMID 19537787 DOI: 10.1021/Ja808783U  0.764
2009 Cundari TR, Morello GR. A computational study of metal-mediated decomposition of nitrene transfer reagents. The Journal of Organic Chemistry. 74: 5711-4. PMID 19534540 DOI: 10.1021/Jo900941U  0.672
2009 Gao Y, DeYonker NJ, Garrett EC, Wilson AK, Cundari TR, Marshall P. Enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene: an experimental and computational re-evaluation. The Journal of Physical Chemistry. A. 113: 6955-63. PMID 19489549 DOI: 10.1021/Jp901314Y  0.378
2009 Elbjeirami O, Gonser MW, Stewart BN, Bruce AE, Bruce MR, Cundari TR, Omary MA. Luminescence, structural, and bonding trends upon varying the halogen in isostructural aurophilic dimers. Dalton Transactions (Cambridge, England : 2003). 1522-33. PMID 19421594 DOI: 10.1039/B813875C  0.423
2009 Foley NA, Lee JP, Ke Z, Gunnoe TB, Cundari TR. Ru(II) catalysts supported by hydridotris(pyrazolyl)borate for the hydroarylation of olefins: reaction scope, mechanistic studies, and guides for the development of improved catalysts. Accounts of Chemical Research. 42: 585-97. PMID 19296659 DOI: 10.1021/Ar800183J  0.75
2009 Frazier BA, Wolczanski PT, Lobkovsky EB, Cundari TR. Unusual electronic features and reactivity of the dipyridylazaallyl ligand: characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2. Journal of the American Chemical Society. 131: 3428-9. PMID 19275250 DOI: 10.1021/Ja8089747  0.386
2009 Fianchini M, Cundari TR, DeYonker NJ, Dias HV. A non-classical copper carbonyl on a tri-alkene hydrocarbon support. Dalton Transactions (Cambridge, England : 2003). 2085-7. PMID 19274285 DOI: 10.1039/B902678A  0.326
2009 Kou X, Wu J, Cundari TR, Dias HV. Sandwiched sodium and half-sandwiched copper carbonyl complexes featuring polyfluorinated tris(triazolyl)borate [HB(3,5-(CF(3))(2)Tz)(3)](-). Dalton Transactions (Cambridge, England : 2003). 915-7. PMID 19173071 DOI: 10.1039/B819463G  0.325
2009 Boyer JL, Cundari TR, DeYonker NJ, Rauchfuss TB, Wilson SR. Redox activation of alkene ligands in platinum complexes with non-innocent ligands. Inorganic Chemistry. 48: 638-45. PMID 19138145 DOI: 10.1021/Ic8017248  0.312
2009 Deyonker NJ, Wilson BR, Pierpont AW, Cundari TR, Wilson AK. Towards the intrinsic error of the correlation consistent Composite Approach (ccCA) Molecular Physics. 107: 1107-1121. DOI: 10.1080/00268970902744359  0.739
2009 Lee JP, Ke Z, Ramírez MA, Gunnoe TB, Cundari TR, Boyle PD, Petersen JL. Six-, Five-, and Four-Coordinate Ruthenium(II) hydride complexes supported by N-Heterocyclic Carbene Ligands: Synthesis, characterization, fundamental reactivity, and catalytic hydrogenation of olefins, Aldehydes, and ketones Organometallics. 28: 1758-1775. DOI: 10.1021/Om801111C  0.743
2009 Kazi AB, Rasika Dias HV, Tekarli SM, Morello GR, Cundari TR. Coinage metal-ethylene complexes supported by tris(pyrazolyl)borates: a computational study Organometallics. 28: 1826-1831. DOI: 10.1021/Om8010454  0.703
2009 Kohler MC, Grimes TV, Xiaoping W, Cundari TR, Stockland RA. Arylpalladium phosphonate complexes as reactive intermediates in Phosphorus-Carbon bond forming reactions Organometallics. 28: 1193-1201. DOI: 10.1021/Om800906M  0.477
2009 Rabaâ H, Ennaciri A, Cundari TR, Omary MA, Fang C. Molecular DFT structure and packing effect of thiodipropionic and dithiodiglycolic acids and salts Journal of Molecular Structure: Theochem. 911: 52-57. DOI: 10.1016/J.Theochem.2009.06.038  0.37
2009 Delp SA, Munro-Leighton C, Khosla C, Templeton JL, Alsop NM, Gunnoe TB, Cundari TR. Combined experimental and computational study of W(II), Ru(II), Pt(IV) and Cu(I) amine and amido complexes using 15N NMR spectroscopy Journal of Organometallic Chemistry. 694: 1549-1556. DOI: 10.1016/J.Jorganchem.2009.01.006  0.663
2009 Cundari TR, Drago RS. A molecular orbital investigation of ru-oxo-catalyzed alcohol oxidations International Journal of Quantum Chemistry. 36: 489-499. DOI: 10.1002/Qua.560360851  0.595
2008 Badiei YM, Dinescu A, Dai X, Palomino RM, Heinemann FW, Cundari TR, Warren TH. Copper-nitrene complexes in catalytic C-H amination. Angewandte Chemie (International Ed. in English). 47: 9961-4. PMID 19016292 DOI: 10.1002/Anie.200804304  0.616
2008 Kuiper DS, Wolczanski PT, Lobkovsky EB, Cundari TR. Four-coordinate Mo(II) as (silox)2Mo(PMe3)2 and its W(IV) congener (silox)2HW(eta2-CH2PMe2)(PMe3) (silox = tBu3SiO). Inorganic Chemistry. 47: 10542-53. PMID 18937454 DOI: 10.1021/Ic8011958  0.393
2008 Cundari TR, Dinescu A, Kazi AB. Bonding and structure of copper nitrenes. Inorganic Chemistry. 47: 10067-72. PMID 18834113 DOI: 10.1021/Ic801337F  0.65
2008 Kuiper DS, Wolczanski PT, Lobkovsky EB, Cundari TR. Low coordinate, monomeric molybdenum and tungsten(III) complexes: structure, reactivity and calculational studies of (silox)3Mo and (silox)3ML (M = Mo, W; L = PMe3, CO; silox = (t)Bu3SiO). Journal of the American Chemical Society. 130: 12931-43. PMID 18774815 DOI: 10.1021/Ja802706U  0.374
2008 Cundari TR, Jimenez-Halla JO, Morello GR, Vaddadi S. Catalytic tuning of a phosphinoethane ligand for enhanced C-H activation. Journal of the American Chemical Society. 130: 13051-8. PMID 18771265 DOI: 10.1021/Ja803176J  0.838
2008 Kuiper DS, Douthwaite RE, Mayol AR, Wolczanski PT, Lobkovsky EB, Cundari TR, Lam OP, Meyer K. Molybdenum and tungsten structural differences are dependent on ndz(2)/(n + 1)s mixing: comparisons of (silox)3MX/R (M = Mo, W; silox = (t)Bu3SiO). Inorganic Chemistry. 47: 7139-53. PMID 18624403 DOI: 10.1021/Ic800139C  0.371
2008 Yu Y, Sadique AR, Smith JM, Dugan TR, Cowley RE, Brennessel WW, Flaschenriem CJ, Bill E, Cundari TR, Holland PL. The reactivity patterns of low-coordinate iron-hydride complexes. Journal of the American Chemical Society. 130: 6624-38. PMID 18444648 DOI: 10.1021/Ja710669W  0.385
2008 Hirsekorn KF, Hulley EB, Wolczanski PT, Cundari TR. Olefin substitution in (silox)3M(olefin) (silox = (t)Bu3SiO; M = Nb, Ta): the role of density of states in second vs third row transition metal reactivity. Journal of the American Chemical Society. 130: 1183-96. PMID 18179209 DOI: 10.1021/Ja074972J  0.371
2008 Foley NA, Gunnoe TB, Cundari TR, Boyle PD, Petersen JL. Activation of sp3 carbon-hydrogen bonds by a ruthenium(II) complex and subsequent metal-mediated C-C and C-N bond formation. Angewandte Chemie (International Ed. in English). 47: 726-30. PMID 18067113 DOI: 10.1002/Anie.200704614  0.646
2008 Dias HV, Fianchini M, Cundari TR, Campana CF. Synthesis and characterization of the gold(I) tris(ethylene) complex [Au(C2H4)3][SbF6]. Angewandte Chemie (International Ed. in English). 47: 556-9. PMID 18058888 DOI: 10.1002/Anie.200703515  0.323
2008 Foley NA, Zhuofeng K, Gunnoe TB, Cundari TR, Petersen JL. Aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt}(NCMe)Ph Organometallics. 27: 3007-3017. DOI: 10.1021/Om800275B  0.606
2007 Grimes TV, Wilson AK, DeYonker NJ, Cundari TR. Performance of the correlation consistent composite approach for transition states: a comparison to G3B theory. The Journal of Chemical Physics. 127: 154117. PMID 17949142 DOI: 10.1063/1.2790011  0.348
2007 Rosenfeld DC, Wolczanski PT, Barakat KA, Buda C, Cundari TR, Schroeder FC, Lobkovsky EB. Synthesis and reactivity of [(silox)2Mo=NR]2Hg (R=tBu, tAmyl; silox=OSitBu3): unusual thermal stability and ready nucleophilic cleavage rationalized by electronic factors. Inorganic Chemistry. 46: 9715-35. PMID 17939653 DOI: 10.1021/Ic7010953  0.801
2007 Cundari TR, Grimes TV, Gunnoe TB. Activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH(2)) bonds of d(6) transition metals as a potential key step in hydrocarbon functionalization: a computational study. Journal of the American Chemical Society. 129: 13172-82. PMID 17918940 DOI: 10.1021/Ja074125G  0.696
2007 DeYonker NJ, Ho DS, Wilson AK, Cundari TR. Computational s-block thermochemistry with the correlation consistent composite approach. The Journal of Physical Chemistry. A. 111: 10776-80. PMID 17914764 DOI: 10.1021/Jp0736241  0.383
2007 Deyonker NJ, Peterson KA, Steyl G, Wilson AK, Cundari TR. Quantitative computational thermochemistry of transition metal species. The Journal of Physical Chemistry. A. 111: 11269-77. PMID 17500547 DOI: 10.1021/Jp0715023  0.37
2007 Foley NA, Lail M, Lee JP, Gunnoe TB, Cundari TR, Petersen JL. Comparative reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): impact of ancillary ligand l on activation of carbon-hydrogen bonds including catalytic hydroarylation and hydrovinylation/oligomerization of ethylene. Journal of the American Chemical Society. 129: 6765-81. PMID 17488072 DOI: 10.1021/Ja068542P  0.61
2007 Cundari TR, Dinescu A, Zhu D, Hua L. A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductase. Journal of Molecular Modeling. 13: 685-90. PMID 17279371 DOI: 10.1007/S00894-007-0168-9  0.573
2007 Bonanno JB, Henry TP, Wolczanski PT, Pierpont AW, Cundari TR. Evidence for strong tantalum-to-boron dative interactions in (silox)3Ta(BH3) and (silox)3Ta(eta2-B,Cl-BCl2Ph) (silox = tBu3SiO)1. Inorganic Chemistry. 46: 1222-32. PMID 17249656 DOI: 10.1021/Ic0616885  0.764
2007 Dinescu A, Anderson ME, Cundari TR. Catalytic loop motion in human glutathione synthetase: A molecular modeling approach. Biochemical and Biophysical Research Communications. 353: 450-6. PMID 17188241 DOI: 10.1016/J.Bbrc.2006.12.050  0.59
2007 DeYonker NJ, Foley NA, Cundari TR, Gunnoe TB, Petersen JL. Combined experimental and computational studies on the nature of aromatic C-H activation by octahedral ruthenium(II) complexes: Evidence for σ-bond metathesis from hammett studies Organometallics. 26: 6604-6611. DOI: 10.1021/Om7009057  0.596
2007 Foley NA, Lail M, Gunnoe TB, Cundari TR, Boyle PD, Petersen JL. Combined experimental and computational study of TpRu{P(pyr) 3}(NCMe)Me (pyr = N-pyrrolyl): Inter- And intramolecular activation of C-H bonds and the impact of sterics on catalytic hydroarylation of olefins Organometallics. 26: 5507-5516. DOI: 10.1021/Om700666Y  0.621
2007 Kazi AB, Cundari TR, Baba E, DeYonker NJ, Dinescu A, Spaine L. Catalytic synthesis of arylisocyanates from nitroaromatics. A computational study Organometallics. 26: 910-914. DOI: 10.1021/Om060762O  0.65
2007 Cundari TR, Pierpont AW, Vaddadi S. Computational study of methane functionalization by a multiply bonded, Ni-bis(phosphine) complex Journal of Organometallic Chemistry. 692: 4551-4559. DOI: 10.1016/J.Jorganchem.2007.05.042  0.824
2007 Lee JP, Jimenez-Halla JOC, Cundari TR, Gunnoe TB. Reactivity of TpRu(L)(NCMe)R (L = CO, PMe3; R = Me, Ph) systems with isonitriles: Experimental and computational studies toward the intra- and intermolecular hydroarylation of isonitriles Journal of Organometallic Chemistry. 692: 2175-2186. DOI: 10.1016/J.Jorganchem.2007.01.037  0.602
2006 Goj LA, Blue ED, Delp SA, Gunnoe TB, Cundari TR, Pierpont AW, Petersen JL, Boyle PD. Chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands: reactivity consistent with both early and late transition metal systems. Inorganic Chemistry. 45: 9032-45. PMID 17054364 DOI: 10.1021/Ic0611995  0.794
2006 DeYonker NJ, Grimes T, Yockel S, Dinescu A, Mintz B, Cundari TR, Wilson AK. The correlation-consistent composite approach: application to the G3/99 test set. The Journal of Chemical Physics. 125: 104111. PMID 16999519 DOI: 10.1063/1.2236116  0.571
2006 Eckert NA, Vaddadi S, Stoian S, Lachicotte RJ, Cundari TR, Holland PL. Coordination-number dependence of reactivity in an imidoiron(III) complex. Angewandte Chemie (International Ed. in English). 45: 6868-71. PMID 16991160 DOI: 10.1002/Anie.200601927  0.775
2006 Ho DS, DeYonker NJ, Wilson AK, Cundari TR. Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA). The Journal of Physical Chemistry. A. 110: 9767-70. PMID 16884209 DOI: 10.1021/Jp062624I  0.383
2006 Barakat KA, Cundari TR, Rabaâ H, Omary MA. Disproportionation of Gold(II) complexes. A density functional study of ligand and solvent effects. The Journal of Physical Chemistry. B. 110: 14645-51. PMID 16869567 DOI: 10.1021/Jp062501Y  0.819
2006 Feng Y, Lail M, Foley NA, Gunnoe TB, Barakat KA, Cundari TR, Petersen JL. Hydrogen-deuterium exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and deuterated arene solvents: evidence for metal-mediated processes. Journal of the American Chemical Society. 128: 7982-94. PMID 16771513 DOI: 10.1021/Ja0615775  0.807
2006 Grimes T, Omary MA, Dias HV, Cundari TR. Intertrimer and intratrimer metallophilic and excimeric bonding in the ground and phosphorescent States of trinuclear coinage metal pyrazolates: a computational study. The Journal of Physical Chemistry. A. 110: 5823-30. PMID 16640377 DOI: 10.1021/Jp0605146  0.382
2006 DeYonker NJ, Cundari TR, Wilson AK. The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods. The Journal of Chemical Physics. 124: 114104. PMID 16555871 DOI: 10.1063/1.2173988  0.311
2006 Dinescu A, Whiteley C, Combs RR, Cundari TR. Oxygen atom transfer energetics: assessment of the effect of method and solvent. The Journal of Physical Chemistry. A. 110: 4053-6. PMID 16539428 DOI: 10.1021/Jp055060B  0.583
2006 Sydora OL, Kuiper DS, Wolczanski PT, Lobkovsky EB, Dinescu A, Cundari TR. The butterfly dimer [(tBu3SiO)Cr]2(mu-OSitBu3)2 and its oxidative cleavage to (tBu3SiO)2Cr(=N-N=CPh2)2 and (tBu3SiO)2Cr=N(2,6-Ph2-C6H3). Inorganic Chemistry. 45: 2008-21. PMID 16499361 DOI: 10.1021/Ic051481W  0.586
2006 Vela J, Vaddadi S, Kingsley S, Flaschenriem CJ, Lachicotte RJ, Cundari TR, Holland PL. Bidentate coordination of pyrazolate in low-coordinate iron(II) and nickel(II) complexes. Angewandte Chemie (International Ed. in English). 45: 1607-11. PMID 16470750 DOI: 10.1002/Anie.200503535  0.763
2006 Smith JM, Sadique AR, Cundari TR, Rodgers KR, Lukat-Rodgers G, Lachicotte RJ, Flaschenriem CJ, Vela J, Holland PL. Studies of low-coordinate iron dinitrogen complexes. Journal of the American Chemical Society. 128: 756-69. PMID 16417365 DOI: 10.1021/Ja052707X  0.366
2006 Feng Y, Gunnoe TB, Grimes TV, Cundari TR. Octahedral [TpRu(PMe 3) 2OR] n+ complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) oxidation states with substrates that possess carbon-hydrogen bonds Organometallics. 25: 5456-5465. DOI: 10.1021/Om0606385  0.689
2006 Goj LA, Blue ED, Delp SA, Gunnoe TB, Cundari TR, Petersen JL. Single-electron oxidation of monomeric copper(I) alkyl complexes: Evidence for reductive elimination through bimolecular formation of alkanes Organometallics. 25: 4097-4104. DOI: 10.1021/Om060409I  0.59
2006 Lee JP, Pittard KA, DeYonker NJ, Cundari TR, Gunnoe TB, Petersen JL. Reactions of a Ru(II) phenyl complex with substrates that possess C-N or C-O multiple bonds: C-C bond formation, N-H bond cleavage, and decarbonylation reactions Organometallics. 25: 1500-1510. DOI: 10.1021/Om050967H  0.817
2006 Cundari TR, Vaddadi S. Theoretical study of group transfer from multiply-bonded nickel complexes to ethylene Journal of Molecular Structure: Theochem. 801: 47-53. DOI: 10.1016/J.Theochem.2006.08.054  0.802
2006 Cundari TR, Pierpont AW, Rabaâ H. Carbon - Hydrogen versus carbon - Heteroatom activation by a high-valent zirconium-imido complex International Journal of Quantum Chemistry. 106: 1611-1619. DOI: 10.1002/Qua.20908  0.792
2005 Zhang J, Barakat KA, Cundari TR, Gunnoe TB, Boyle PD, Petersen JL, Day CS. Synthesis of the five-coordinate ruthenium(II) complexes [(PCP)Ru(CO)(L)][BAr'4] [PCP = 2,6-(CH2P(t)Bu2)2C6H3, BAr'4 = 3,5-(CF3)2C6H3, L = eta1-ClCH2Cl, eta1-N2, or mu-Cl-Ru(PCP)(CO)]: reactions with phenyldiazomethane and phenylacetylene. Inorganic Chemistry. 44: 8379-90. PMID 16270976 DOI: 10.1021/Ic051074K  0.827
2005 Omary MA, Rawashdeh-Omary MA, Gonser MW, Elbjeirami O, Grimes T, Cundari TR, Diyabalanage HV, Gamage CS, Dias HV. Metal effect on the supramolecular structure, photophysics, and acid-base character of trinuclear pyrazolato coinage metal complexes. Inorganic Chemistry. 44: 8200-10. PMID 16270956 DOI: 10.1021/Ic0508730  0.376
2005 Eckert NA, Dinescu A, Cundari TR, Holland PL. A T-shaped three-coordinate nickel(I) carbonyl complex and the geometric preferences of three-coordinate d9 complexes. Inorganic Chemistry. 44: 7702-4. PMID 16241116 DOI: 10.1021/Ic0510213  0.643
2005 Feng Y, Lail M, Barakat KA, Cundari TR, Gunnoe TB, Petersen JL. Evidence for the net addition of arene C-H bonds across a Ru(II)-hydroxide bond. Journal of the American Chemical Society. 127: 14174-5. PMID 16218598 DOI: 10.1021/Ja054101E  0.819
2005 Buda C, Kazi AB, Dinescu A, Cundari TR. Stability studies of transition-metal linkage isomers using quantum mechanical methods. Groups 11 and 12 transition metals. Journal of Chemical Information and Modeling. 45: 965-70. PMID 16045290 DOI: 10.1021/Ci050050T  0.735
2005 Dias HV, Singh S, Cundari TR. Monomeric thallium(I) complexes of fluorinated triazapentadienyl ligands. Angewandte Chemie (International Ed. in English). 44: 4907-10. PMID 15999390 DOI: 10.1002/Anie.200500401  0.357
2005 Rosenfeld DC, Wolczanski PT, Barakat KA, Buda C, Cundari TR. 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg) controls reactivity while frontier orbitals permit a dimolybdenum pi-bond energy estimate. Journal of the American Chemical Society. 127: 8262-3. PMID 15941241 DOI: 10.1021/Ja051070E  0.805
2005 Sydora OL, Wolczanski PT, Lobkovsky EB, Buda C, Cundari TR. Low-coordinate chromium siloxides: the "box" [Cr(mu-Cl)(mu-OSitBu3)]4, distorted trigonal [(tBu3SiO)3Cr][Na(benzene)] and [(tBu3SiO)3Cr][Na(dibenzo-18-c-6)], and trigonal (tBu3SiO)3Cr. Inorganic Chemistry. 44: 2606-18. PMID 15819545 DOI: 10.1021/Ic0488334  0.586
2005 Hirsekorn KF, Veige AS, Marshak MP, Koldobskaya Y, Wolczanski PT, Cundari TR, Lobkovsky EB. Thermodynamics, kinetics, and mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) rearrangements (silox = tBu3SiO; M = Nb, Ta). Journal of the American Chemical Society. 127: 4809-30. PMID 15796547 DOI: 10.1021/Ja046180K  0.346
2005 Buda C, Flores A, Cundari TR. De novo prediction of the ground state structure of transition metal complexes using semiempirical and ab initio quantum mechanics. Coordination isomerism Journal of Coordination Chemistry. 58: 575-585. DOI: 10.1080/00958970500038258  0.615
2005 Pittard KA, Cundari TR, Gunnoe TB, Day CS, Petersen JL. Ruthenium(II)-mediated carbon-carbon bond formation between acetonitrile and pyrrole: Combined experimental and computational study Organometallics. 24: 5015-5024. DOI: 10.1021/Om0506668  0.831
2005 Lail M, Gunnoe TB, Barakat KA, Cundari TR. Conversions of Ruthenium(III) alkyl complexes to Ruthenium(II) through Ru-C alkyl bond homolysis Organometallics. 24: 1301-1305. DOI: 10.1021/Om049145V  0.806
2005 Baba E, Cundari TR, Firkin I. N-heterocyclic carbenes of the late transition metals: A computational and structural database study Inorganica Chimica Acta. 358: 2867-2875. DOI: 10.1016/J.Ica.2004.06.053  0.466
2005 Cundari TR, Arturo Ruiz Leza H, Grimes T, Steyl G, Waters A, Wilson AK. Calculation of the enthalpies of formation for transition metal complexes Chemical Physics Letters. 401: 58-61. DOI: 10.1016/J.Cplett.2004.11.021  0.347
2005 Barakat K, Cundari TR. Chemical and photophysical properties of AuI, AuII, AuIII, and AuI-dimer complexes Chemical Physics. 311: 3-11. DOI: 10.1016/J.Chemphys.2004.10.017  0.814
2005 Cundari TR, Deng J. Density functional theory study of palladium-catalyzed aryl-nitrogen and aryl-oxygen bond formation Journal of Physical Organic Chemistry. 18: 417-425. DOI: 10.1002/Poc.889  0.408
2004 Dinescu A, Cundari TR, Bhansali VS, Luo JL, Anderson ME. Function of conserved residues of human glutathione synthetase: implications for the ATP-grasp enzymes. The Journal of Biological Chemistry. 279: 22412-21. PMID 14990577 DOI: 10.1074/Jbc.M401334200  0.553
2004 Conner D, Jayaprakash KN, Cundari TR, Gunnoe TB. Synthesis and reactivity of a coordinatively unsaturated ruthenium(II) parent amido complex: Studies of X-H activation (X = H or C) Organometallics. 23: 2724-2733. DOI: 10.1021/Om049836R  0.598
2004 Pittard KA, Lee JP, Cundari TR, Gunnoe TB, Petersen JL. Reactions of TpRu(CO)(NCMe)(Me) (Tp = Hydridotris(pyrazolyl)borate) with heteroaromatic substrates: Stoichiometric and catalytic C-H activation Organometallics. 23: 5514-5523. DOI: 10.1021/Om049508R  0.832
2004 Vela J, Vaddadi S, Cundari TR, Smith JM, Gregory EA, Lachicotte RJ, Flaschenriem CJ, Holland PL. Reversible beta-hydrogen elimination of three-coordinate iron(II) alkyl complexes: Mechanistic and thermodynamic studies Organometallics. 23: 5226-5239. DOI: 10.1021/Om049415+  0.796
2004 Lail M, Bell CM, Conner D, Cundari TR, Gunnoe TB, Petersen JL. Experimental and computational studies of ruthenium(II)-catalyzed addition of arene C-H bonds to olefins Organometallics. 23: 5007-5020. DOI: 10.1021/Om049404G  0.63
2004 Bossio RE, Hoffman NW, Cundari TR, Marshall AG. Gas-phase ligand exchange in a square-planar rhodium(I) complex proceeding by dissociative exchange: ESI FT-ICR MS and DFT evidence Organometallics. 23: 144-148. DOI: 10.1021/Om0306473  0.405
2004 Buda C, Cundari TR. De novo prediction of ground state multiplicity and structural isomerism for transition metal complexes Journal of Molecular Structure: Theochem. 686: 137-145. DOI: 10.1016/J.Theochem.2004.08.021  0.632
2004 Cundari TR, Vaddadi S. Carbon-hydrogen and carbon-heteroatom bond activation using iridium(I) complexes Inorganica Chimica Acta. 357: 2863-2869. DOI: 10.1016/J.Ica.2004.05.034  0.813
2003 Barakat KA, Cundari TR, Omary MA. Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes. Journal of the American Chemical Society. 125: 14228-9. PMID 14624542 DOI: 10.1021/Ja036508U  0.796
2003 Veige AS, Slaughter LM, Lobkovsky EB, Wolczanski PT, Matsunaga N, Decker SA, Cundari TR. Symmetry and geometry considerations of atom transfer: deoxygenation of (silox)3WNO and R3PO (R = Me, Ph, (t)Bu) by (silox)3M (M = V, NbL (L = PMe3, 4-picoline), Ta; silox = (t)Bu3SiO). Inorganic Chemistry. 42: 6204-24. PMID 14514296 DOI: 10.1021/Ic0300114  0.667
2003 Cooney KD, Cundari TR, Hoffman NW, Pittard KA, Temple MD, Zhao Y. A priori assessment of the stereoelectronic profile of phosphines and phosphites. Journal of the American Chemical Society. 125: 4318-24. PMID 12670254 DOI: 10.1021/Ja021254I  0.795
2003 Cundari TR, Taylor CD. Olefin insertion and subsequent β-X elimination from a pentacoordinate tantalum complex. A density functional theory study Organometallics. 22: 4047-4059. DOI: 10.1021/Om0303606  0.382
2003 Bergman RG, Cundari TR, Gillespie AM, Gunnoe TB, Harman WD, Klinckman TR, Temple MD, White DP. Computational study of methane activation by TpRe(CO)2 and CpRe(CO)2 with a stereoelectronic comparison of cyclopentadienyl and scorpionate ligands Organometallics. 22: 2331-2337. DOI: 10.1021/Om021048J  0.648
2003 Holland PL, Cundari TR, Perez LL, Eckert aNA, Lachicotte RJ. Electronically Unsaturated Three-Coordinate Chloride and Methyl Complexes of Iron, Cobalt, and Nickel [J. Am. Chem. Soc. 2002, 124 (48), 14416−14424]. Journal of the American Chemical Society. 125: 11772-11772. DOI: 10.1021/Ja0378411  0.319
2003 Cundari TR, Deng J, Zhao Y. ONIOM study of the active species in Pd–phosphine catalyzed coupling reactions Journal of Molecular Structure: Theochem. 632: 121-129. DOI: 10.1016/S0166-1280(03)00293-8  0.359
2003 Cundari TR, Zhao Y. Novel transition metal multiple bonding—myth or reality? Inorganica Chimica Acta. 345: 70-80. DOI: 10.1016/S0020-1693(02)01297-5  0.432
2002 Holland PL, Cundari TR, Perez LL, Eckert NA, Lachicotte RJ. Electronically unsaturated three-coordinate chloride and methyl complexes of iron, cobalt, and nickel. Journal of the American Chemical Society. 124: 14416-24. PMID 12452717 DOI: 10.1021/Ja025583M  0.431
2002 Buda C, Burt SK, Cundari TR, Shenkin PS. De novo structural prediction of transition metal complexes: application to technetium. Inorganic Chemistry. 41: 2060-9. PMID 11952359 DOI: 10.1021/Ic0109748  0.624
2002 Cundari TR, Klinckman TR, Wolczanski PT. Carbon [bond] hydrogen bond activation by titanium imido complexes. Computational evidence for the role of alkane adducts in selective C [bond] H activation. Journal of the American Chemical Society. 124: 1481-7. PMID 11841318 DOI: 10.1021/Ja016248L  0.431
2002 Ball DM, Buda C, Gillespie AM, White DP, Cundari TR. Can semiempirical quantum mechanics be used to predict the spin state of transition metal complexes? An application of de novo prediction. Inorganic Chemistry. 41: 152-6. PMID 11782157 DOI: 10.1021/Ic0108437  0.586
2002 Decker SA, Cundari TR. A quantum mechanics/molecular mechanics study of the steric influence of the PR3 spectator ligands on the energetics of ethylene insertion into the Rh-H bond of Hrh(PR3)2(CO)(η2-CH2=CH 2) New Journal of Chemistry. 26: 129-135. DOI: 10.1039/B106718D  0.436
2001 Smith JM, Lachicotte RJ, Pittard KA, Cundari TR, Lukat-Rodgers G, Rodgers KR, Holland PL. Stepwise reduction of dinitrogen bond order by a low-coordinate iron complex. Journal of the American Chemical Society. 123: 9222-3. PMID 11552855 DOI: 10.1021/Ja016094+  0.805
2001 Veige AS, Slaughter LM, Wolczanski PT, Matsunaga N, Decker SA, Cundari TR. Deoxygenations of (silox)(3)WNO and R(3)PO by (silox)(3)M (M = V, Ta) and (silox)(3)NbL (silox = (t)Bu(3)SiO): consequences of electronic effects. Journal of the American Chemical Society. 123: 6419-20. PMID 11427070 DOI: 10.1021/Ja004329W  0.632
2001 Cundari TR, Russo M. Database mining using soft computing techniques. An integrated neural network-fuzzy logic-genetic algorithm approach. Journal of Chemical Information and Computer Sciences. 41: 281-7. PMID 11277712 DOI: 10.1021/Ci0000068  0.321
2001 Decker SA, Cundari TR. DFT Study of the Ethylene Hydroformylation Catalytic Cycle Employing a HRh(PH3)2(CO) Model Catalyst Organometallics. 20: 2827-2841. DOI: 10.1021/Om010019Q  0.371
2001 Cao M, Do LV, Hoffman NW, Kwan ML, Little JK, McGilvray JM, Morris CB, Söderberg BC, Wierzbicki A, Cundari TR, Lake CH, Valente EJ. Kinetics of substitution of weakly coordinating nitrate by chloride in (η5-Cp)Ru(CO)(ER3)ONO2 (ER3 = AsPh3, PPh3, P(p-anisyl)3, PPh2(o-anisyl), P(OPh)3) in dichloromethane Organometallics. 20: 2270-2279. DOI: 10.1021/Om000670D  0.355
2001 Decker SA, Cundari TR. Hybrid QM/MM study of propene insertion into the Rh-H bond of HRh(PPh3)2(CO)(η2-CH2=CHCH 3): The role of the olefin adduct in determining product selectivity Journal of Organometallic Chemistry. 635: 132-141. DOI: 10.1016/S0022-328X(01)01065-8  0.409
2001 Nave PM, Draganjac M, Ward B, Cordes AW, Barclay TM, Cundari TR, Carbó JJ, Maseras F. Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex Inorganica Chimica Acta. 316: 13-18. DOI: 10.1016/S0020-1693(01)00355-3  0.317
2000 Cundari TR. Computational studies of transition metal-main group multiple bonding. Chemical Reviews. 100: 807-18. PMID 11749252 DOI: 10.1021/Cr980406I  0.367
2000 Cundari TR, Deng J, Pop HF, Sarbu C. Structural analysis of transition metal beta-X substituent interactions. Toward the use of soft computing methods for catalyst modeling Journal of Chemical Information and Computer Sciences. 40: 1052-61. PMID 10955537 DOI: 10.1021/Ci0000023  0.321
2000 Cundari TR, Kurtz HA, Zhou T. Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution† The Journal of Physical Chemistry A. 104: 4711-4717. DOI: 10.1021/Jp993838L  0.328
2000 Cundari TR, Fu W. Genetic algorithm optimization of a molecular mechanics force field for technetium Inorganica Chimica Acta. 300: 113-124. DOI: 10.1016/S0020-1693(99)00576-9  0.352
2000 Cundari TR, Deng J, Fu W. PM3(tm) parameterization using genetic algorithms International Journal of Quantum Chemistry. 77: 421-432. DOI: 10.1002/(Sici)1097-461X(2000)77:1<421::Aid-Qua42>3.0.Co;2-#  0.322
1999 Cundari TR, Harvey JN, Klinckman TR, Fu W. Multiple Bonding Involving Late Transition Metals. The Case of a Silver-Oxo Complex. Inorganic Chemistry. 38: 5611-5615. PMID 11671290 DOI: 10.1021/Ic9904642  0.414
1999 Cundari TR, Deng J. PM3(tm) Analysis of Transition-Metal Complexes Journal of Chemical Information and Computer Sciences. 39: 376-381. DOI: 10.1021/Ci980145D  0.426
1999 Cundari TR, Fu W. Reaction pathways for model II-VI precursors: A computational study International Journal of Quantum Chemistry. 71: 47-56. DOI: 10.1002/(Sici)1097-461X(1999)71:1<47::Aid-Qua5>3.0.Co;2-M  0.306
1998 Cundari TR. Molecular modeling of d- and f-block metal complexes Journal of the Chemical Society-Dalton Transactions. 2771-2776. DOI: 10.1039/A802144I  0.327
1998 Donovan-Merkert BT, Clontz CR, Rhinehart LM, Tjiong HI, Carlin CM, Cundari TR, Rheingold AL, Guzei I. Rhodocenium Complexes Bearing the 1,2,3-Tri-tert-butylcyclopentadienyl Ligand:  Redox-Promoted Synthesis and Mechanistic, Structural and Computational Investigations Organometallics. 17: 1716-1724. DOI: 10.1021/Om9707735  0.441
1998 Cundari TR, Kurtz HA, Zhou T. Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects The Journal of Physical Chemistry A. 102: 2962-2966. DOI: 10.1021/Jp980438+  0.318
1998 Cundari TR, Saunders L, Sisterhen LL. Molecular Modeling of Vanadium−Oxo Complexes. A Comparison of Quantum and Classical Methods The Journal of Physical Chemistry A. 102: 997-1004. DOI: 10.1021/Jp972827U  0.384
1998 Vaid TP, Veige AS, Lobkovsky EB, Glassey WV, Wolczanski PT, Liable-Sands LM, Rheingold AL, Cundari TR. Structural dichotomy in six-coordinate d0 complexes: Trigonal prismatic ((t)Bu3SiC≡C)6Ta- and octahedral ((t)Bu3SiC≡C)6M2- (M = Zr, Hf) Journal of the American Chemical Society. 120: 10067-10079. DOI: 10.1021/Ja9802899  0.335
1998 Cundari TR, Klinckman TR. Reduced Variational Space Analysis of Methane Adducts Inorganic Chemistry. 37: 5399-5401. DOI: 10.1021/Ic980639S  0.388
1998 Cundari TR, Saunders LC. Modeling Lanthanide Coordination Complexes. Comparison of Semiempirical and Classical Methods Journal of Chemical Information and Computer Sciences. 38: 523-528. DOI: 10.1021/Ci970080Z  0.368
1998 Cundari TR, Fu W. Conformational analysis of platinum antitumor drugs Journal of Molecular Structure: Theochem. 425: 51-60. DOI: 10.1016/S0166-1280(97)00136-X  0.356
1998 Cundari TR, Snyder LA, Yoshikawa A. Ligand and substituent effects in methane activation by mercury(II) complexes Journal of Molecular Structure: Theochem. 425: 13-24. DOI: 10.1016/S0166-1280(97)00133-4  0.45
1998 Cundari TR, Moody EW. Prediction of bond dissociation energies using neural network, statistical, and quantum mechanical approaches Journal of Molecular Structure: Theochem. 425: 43-50. DOI: 10.1016/S0166-1280(97)00129-2  0.31
1998 Cundari TR, Yoshikawa A. Computational study of methane activation by mercury(II) complexes Journal of Computational Chemistry. 19: 902-911. DOI: 10.1002/(Sici)1096-987X(199806)19:8<902::Aid-Jcc9>3.0.Co;2-T  0.437
1997 Cundari TR, Sisterhen LL, Stylianopoulos C. Molecular Modeling of Vanadium Peroxides. Inorganic Chemistry. 36: 5972. PMID 11670227 DOI: 10.1021/Ic971287C  0.391
1997 Benson MT, Cundari TR, Saunders LC, Sommerer SO. Synthesis, structure, computational studies and magnetic properties of a ten-coordinate gadolinium(III) complex Inorganica Chimica Acta. 258: 127-130. DOI: 10.1016/S0020-1693(97)05541-2  0.34
1997 Benson MT, Cundari TR. Transition metal-catalyzed alkane dehydrogenation Inorganica Chimica Acta. 259: 91-100. DOI: 10.1016/S0020-1693(97)05441-8  0.452
1997 Cundari TR, Sommerer SO. Quantum Modeling of the CVD of transition metal materials Chemical Vapor Deposition. 3: 183-192. DOI: 10.1002/Cvde.19970030405  0.332
1997 Benson MT, Cundari TR. Late transition-metal multiple bonding: Platinum phosphinidenes and ruthenium alkylidenes International Journal of Quantum Chemistry. 65: 987-996. DOI: 10.1002/(Sici)1097-461X(1997)65:5<987::Aid-Qua61>3.0.Co;2-R  0.443
1996 Cundari TR, Fu W, Moody EW, Slavin LL, Snyder LA, Sommerer SO, Klinckman TR. Molecular Mechanics Force Field for Platinum Coordination Complexes The Journal of Physical Chemistry. 100: 18057-18064. DOI: 10.1021/Jp961240X  0.337
1996 Cundari TR, Matsunaga N, Moody EW. Elimination and Activation of Methane and Larger Hydrocarbons The Journal of Physical Chemistry. 100: 6475-6483. DOI: 10.1021/Jp952678K  0.725
1996 Cundari TR, Morse JM. Decomposition Pathways for a Model TiN Chemical Vapor Deposition Precursor Chemistry of Materials. 8: 189-196. DOI: 10.1021/Cm950314Z  0.378
1996 Gordon MS, Cundari TR. Effective core potential studies of transition metal bonding, structure and reactivity Coordination Chemistry Reviews. 147: 87-115. DOI: 10.1016/0010-8545(95)01133-1  0.58
1996 Cundari TR, Curtiss S. Substituent effects on methane activation and elimination by high-valent Zr complexes International Journal of Quantum Chemistry. 60: 779-788. DOI: 10.1002/(Sici)1097-461X(1996)60:3<779::Aid-Qua6>3.0.Co;2-U  0.48
1995 Cundari TR, Sommerer SO, Strohecker LA, Tippett L. Effective core potential studies of lanthanide complexes The Journal of Chemical Physics. 103: 7058-7063. DOI: 10.1063/1.470333  0.366
1995 Cundari TR, Moody EW, Sommerer SO. Computer-Aided Design of Metallopharmaceuticals: A Molecular Mechanics Force Field for Gadolinium Complexes Inorganic Chemistry. 34: 5989-5999. DOI: 10.1021/Ic00128A009  0.381
1995 Benson MT, Bryan JC, Burrell AK, Cundari TR. Bonding and Structure of Heavily .pi.-Loaded Complexes Inorganic Chemistry. 34: 2348-2355. DOI: 10.1021/Ic00113A015  0.394
1995 Benson MT, Cundari TR, Moody EW. Methane activation by tris(imido) complexes: the effect of metal, ligand and d orbital occupation Journal of Organometallic Chemistry. 504: 1-13. DOI: 10.1016/0022-328X(95)05566-8  0.41
1995 Cundari TR, Li Y. Effective core potential modeling of Group IVA-Group IVB chemical vapor deposition International Journal of Quantum Chemistry. 55: 315-328. DOI: 10.1002/Qua.560550403  0.377
1994 Cundari TR. Methane Activation by Group VB Bis(imido) Complexes Organometallics. 13: 2987-2994. DOI: 10.1021/Om00020A014  0.413
1994 Cundari TR, Conry RR, Spaltenstein E, Critchlow SC, Hall KA, Tahmassebi SK, Mayer JM. Rhenium-oxo-bis(acetylene) anions: structure, properties, and electronic structure. Comparison of Re-O bonding with that in other rhenium-oxo complexes Organometallics. 13: 322-331. DOI: 10.1021/Om00013A047  0.367
1994 Benson MT, Cundari TR, Lim SJ, Nguyen HD, Pierce-Beaver K. An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure Journal of the American Chemical Society. 116: 3955-3966. DOI: 10.1021/Ja00088A035  0.314
1994 Cundari TR. Calculation of a methane carbon-hydrogen oxidative addition trajectory: comparison to experiment and methane activation by high-valent complexes Journal of the American Chemical Society. 116: 340-347. DOI: 10.1021/Ja00080A039  0.391
1994 Cundari TR, Gordon MS. The electronic structure of transition metal disilene complexes Journal of Molecular Structure: Theochem. 313: 47-54. DOI: 10.1016/0166-1280(94)85029-1  0.556
1994 Benson MT, Cundari TR, Li Y, Strohecker LA. Effective core potential study of multiply bonded transition metal complexes of the heavier main group elements International Journal of Quantum Chemistry. 52: 181-194. DOI: 10.1002/Qua.560520819  0.471
1993 Cundari TR, Stevens WJ. Effective core potential methods for the lanthanides The Journal of Chemical Physics. 98: 5555-5565. DOI: 10.1063/1.464902  0.351
1993 Cundari TR. Methane adducts of d0 transition metal imido complexes Organometallics. 12: 1998-2000. DOI: 10.1021/Om00030A003  0.375
1993 Musaev DG, Morokuma K, Koga N, Nguyen KA, Gordon MS, Cundari TR. Ab initio study of the molecular and electronic structure of CoCH2+ and of the reaction mechanism of methylenecobalt(1+) + hydrogen The Journal of Physical Chemistry. 97: 11435-11444. DOI: 10.1021/J100146A016  0.578
1993 Sommerer SO, Westcott BL, Cundari TR, Krause JA. A structural and computational study of tetraaqua[2,6-diacetylpyridinebis-(semicarbazone)]-gadolinium(III) trinitrate Inorganica Chimica Acta. 209: 101-104. DOI: 10.1016/S0020-1693(00)84988-9  0.409
1993 Cundari TR, Stevens WJ, Sommerer SO. Effective core potential study of transition metal and lanthanide catalyzed hydrogen exchange Chemical Physics. 178: 235-243. DOI: 10.1016/0301-0104(93)85064-F  0.443
1992 Cundari TR, Gordon MS. Strategies for designing a high-valent transition-metal silylidene complex Organometallics. 11: 3122-3129. DOI: 10.1021/Om00045A030  0.49
1992 Cundari TR, Gordon MS. Theoretical investigations of olefin metathesis catalysts Organometallics. 11: 55-63. DOI: 10.1021/Om00037A017  0.525
1992 Cundari TR. Methane activation by Group IVB imido complexes Journal of the American Chemical Society. 114: 10557-10563. DOI: 10.1021/Ja00052A060  0.431
1992 Cundari TR. Transition metal imido complexes Journal of the American Chemical Society. 114: 7879-7888. DOI: 10.1021/Ja00046A037  0.39
1992 Cundari TR, Gordon MS. High-valent transition-metal alkylidene complexes: effect of ligand and substituent modification Journal of the American Chemical Society. 114: 539-548. DOI: 10.1021/Ja00028A022  0.53
1992 Cundari TR, Gordon MS. Nature of the transition metal-silicon double bond The Journal of Physical Chemistry. 96: 631-636. DOI: 10.1021/J100181A023  0.505
1992 Matsunaga N, Cundari TR, Schmidt MW, Gordon MS. A comparative study of the bonding in heteroatom analogues of benzene Theoretica Chimica Acta. 83: 57-68. DOI: 10.1007/Bf01113243  0.738
1992 Cundari TR. The activation and elimination of H2 by Zr complexes International Journal of Quantum Chemistry. 44: 793-806. DOI: 10.1002/Qua.560440870  0.476
1991 Cundari TR, Gordon MS. Principal resonance contributors to high-valent, transition-metal alkylidene complexes Journal of the American Chemical Society. 113: 5231-5243. DOI: 10.1021/Ja00014A015  0.484
1991 Anderson WP, Cundari TR, Zerner MC. An intermediate neglect of differential overlap model for second-row transition metal species International Journal of Quantum Chemistry. 39: 31-45. DOI: 10.1002/Qua.560390106  0.335
1990 Cundari TR, Drago RS. Oxidation of alcohols by a six-coordinate ruthenium(IV)-oxo complex Inorganic Chemistry. 29: 3904-3907. DOI: 10.1021/Ic00344A053  0.499
1990 Cundari TR, Drago RS. Molecular orbital investigation of the oxidation of olefins by cis- and trans -ruthenium(VI)-dioxo complexes Inorganic Chemistry. 29: 2303-2308. DOI: 10.1021/Ic00337A023  0.567
1990 Cundari TR, Drago RS. Molecular orbital investigation of ruthenium-oxo-catalyzed epoxidations Inorganic Chemistry. 29: 487-493. DOI: 10.1021/Ic00328A030  0.476
1990 Anderson WP, Cundari TR, Drago RS, Zerner MC. Utility of the semiempirical INDO/1 method for the calculation of the geometries of second-row transition-metal species Inorganic Chemistry. 29: 1-3. DOI: 10.1021/Ic00326A001  0.532
1990 Cundari TR, Drago RS. Oxidation of alcohols by a six-coordinate Ru(IV)-O complex Inorganic Chemistry. 29: 3904-3907.  0.438
1989 Drago RS, Cundari TR, Ferris DC. Structural and energetic analysis of gas-phase hydrated ammonium ions with relevance to the "anomalous" order in amine basicities Journal of Organic Chemistry. 54: 1042-1047. DOI: 10.1021/Jo00266A009  0.438
1989 Cundari TR, Drago RS. Ru-Oxo catalyzed epoxidations and the woodward-hoffmann rules International Journal of Quantum Chemistry. 36: 773-790. DOI: 10.1002/Qua.560360609  0.434
1988 Cundari TR, Zerner MC, Drago RS. Electronic causes of dissymmetry in side-on-bonded dioxygen complexes Inorganic Chemistry. 27: 4239-4241. DOI: 10.1021/Ic00296A030  0.527
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