| 1 |
Thermochemistry of Tungsten-3p Elements for Density Functional Theory, Caveat Lector!
Moulder CA, Kafle K, Zhou CX, Cundari TR
Journal of Physical Chemistry A, 125(2), 681, 2021 |
| 2 |
Enantioselective C-H Amination Catalyzed by Nickel Iminyl Complexes Supported by Anionic Bisoxazoline (BOX) Ligands
Dong YY, Lund CJ, Porter GJ, Clarke RM, Zheng SL, Cundari TR, Betley TA
Journal of the American Chemical Society, 143(2), 817, 2021 |
| 3 |
DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes: The Critical Importance of Dispersion
Jiang Q, Cundari TR
Journal of Physical Chemistry A, 124(42), 8798, 2020 |
| 4 |
Metal and Ligand Effects on Coordinated Methane pK(a): Direct Correlation with the Methane Activation Barrier
Guan AS, Liang IX, Zhou CX, Cundari TR
Journal of Physical Chemistry A, 124(36), 7283, 2020 |
| 5 |
Revealing a Decisive Role for Secondary Coordination Sphere Nucleophiles on Methane Activation
Anderson ME, Braida B, Hiberty PC, Cundari TR
Journal of the American Chemical Society, 142(6), 3125, 2020 |
| 6 |
Intramolecular C-H Functionalization Followed by a [2(sigma)+2(pi)] Addition via an Intermediate Nickel-Nitridyl Complex
Ghannam J, Sun ZC, Cundari TR, Zeller M, Lugosan A, Stanek CM, Lee WT
Inorganic Chemistry, 58(11), 7131, 2019 |
| 7 |
Effect of Appended S-Block Metal Ion Crown Ethers on Redox Properties and Catalytic Activity of Mn-Nitride Schiff Base Complexes: Methane Activation
Najafian A, Cundari TR
Inorganic Chemistry, 58(18), 12254, 2019 |
| 8 |
Direct Anti-Markovnikov Addition of Water to Olefin To Synthesize Primary Alcohols: A Theoretical Study
Ceylan YS, Cundari TR
Journal of Physical Chemistry A, 123(4), 958, 2019 |
| 9 |
Importance of Nitrogen-Hydrogen Bond pKa in the Catalytic Coupling of Alkenes and Amines by Amidate Tantalum Complexes: A Computational Study
Nazemi A, Cundari TR
Journal of Physical Chemistry A, 123(40), 8595, 2019 |
| 10 |
Tungsten Ligand Bond Strengths for 2p Elements Including sigma- and pi-Bond Strength Components, A Density Functional Theory and ab Initio Study
Moulder CA, Kafle K, Cundari TR
Journal of Physical Chemistry A, 123(37), 7940, 2019 |
