검색결과 : 28건
| No. | Article |
|---|---|
| 1 |
SCC-DFTB Parameters for Fe-C Interactions Liu C, Batista ER, Aguirre NF, Yang P, Cawkwell MJ, Jakubikova E Journal of Physical Chemistry A, 124(46), 9674, 2020 |
| 2 |
Using Ultrafast X-ray Spectroscopy To Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp)(2)](2+) Britz A, Gawelda W, Assefa TA, Jamula LL, Yarranton JT, Galler A, Khakhulin D, Diez M, Hardee M, Doumy G, March AM, Bajnoczi E, Nemeth Z, Papai M, Rozsalyi E, Szemes DS, Cho H, Mukherjee S, Liu C, Kim TK, Schoenlein RW, Southworth SH, Young LD, Jakubikova E, Huse N, Vanko G, Bressler C, McCusker JK Inorganic Chemistry, 58(14), 9341, 2019 |
| 3 |
Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions Xu S, Kwon HY, Ashley DC, Chen CH, Jakubikova E, Smith JM Inorganic Chemistry, 58(14), 9443, 2019 |
| 4 |
Molecular Dynamics Simulations on Relaxed Reduced-Dimensional Potential Energy Surfaces Liu C, Kelley CT, Jakubikova E Journal of Physical Chemistry A, 123(21), 4543, 2019 |
| 5 |
Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Interpolation Morrow Z, Liu C, Kelley CT, Jakubikova E Journal of Physical Chemistry B, 123(45), 9677, 2019 |
| 6 |
Ray-Dutt and Bailar Twists in Fe(II)-Tris(2,2'-bipyridine): Spin States, Sterics, and Fe-N Bond Strengths Ashley DC, Jakubikova E Inorganic Chemistry, 57(9), 5585, 2018 |
| 7 |
Tuning the Redox Potentials and Ligand Field Strength of Fe(II) Polypyridines: The Dual pi-Donor and pi-Acceptor Character of Bipyridine Ashley DC, Jakubikova E Inorganic Chemistry, 57(16), 9907, 2018 |
| 8 |
Excited-State Switching between Ligand-Centered and Charge Transfer Modulated by Metal-Carbon Bonds in Cyclopentadienyl Iridium Complexes Deaton JC, Taliaferro CM, Pitman CL, Czerwieniec R, Jakubikova E, Miller AJM, Castellano FN Inorganic Chemistry, 57(24), 15445, 2018 |
| 9 |
Comparison of Interfacial Electron Transfer Efficiency in [Fe(ctpy)(2)](2+)-TiO2 and [Fe(cCNC)(2)](2+)-TiO2 Assemblies: Importance of Conformational Sampling Mukherjee S, Liu C, Jakubikova E Journal of Physical Chemistry A, 122(7), 1821, 2018 |
| 10 |
Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study Shrestha K, Virgil KA, Jakubikova E Journal of Physical Chemistry A, 120(29), 5816, 2016 |