| 1 |
A Water Molecule Residing in the Fe-a3(3+)center dot center dot center dot Cu-B(2+) Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome c Oxidase: A Density Functional Study
Du WGH, McRee D, Gotz AW, Noodlernan L
Inorganic Chemistry, 59(13), 8906, 2020 |
| 2 |
DFT Fe-a3-O/O-O Vibrational Frequency Calculations over Catalytic Reaction Cycle States in the Dinuclear Center of Cytochrome c Oxidase
Du WGH, Gotz AW, Noodleman L
Inorganic Chemistry, 58(20), 13933, 2019 |
| 3 |
A Water Dimer Shift Activates a Proton Pumping Pathway in the P-R -> F Transition of ba(3) Cytochrome c Oxidase
Du WGH, Gotz AW, Noodleman L
Inorganic Chemistry, 57(3), 1048, 2018 |
| 4 |
Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy
Brown SE, Gotz AW, Cheng X, Steele RP, Mandelshtam VA, Paesani F
Journal of the American Chemical Society, 139(20), 7082, 2017 |
| 5 |
A QTAIM topological analysis of the P3HT-PCBM dimer
Rodriguez JI, Matta CF, Uribe EA, Gotz AW, Castillo-Alvarado FL, Molina-Brito B
Chemical Physics Letters, 644, 157, 2016 |
| 6 |
Electronic Structure of Ni2E2 Complexes (E = S, Se, Te) and a Global Analysis of M2E2 Compounds: A Case for Quantized E-2(n-) Oxidation Levels with n=2, 3, or 4
Yao SA, Martin-Diaconescu V, Infante I, Lancaster KM, Gotz AW, DeBeer S, Berry JF
Journal of the American Chemical Society, 137(15), 4993, 2015 |
| 7 |
Structural and electronic properties of the P3HT-PCBM dimer: A theoretical Study
Gutierrez-Gonzalez I, Molina-Brito B, Gotz AW, Castillo-Alvarado FL, Rodriguez JI
Chemical Physics Letters, 612, 234, 2014 |
| 8 |
Linking Chemical Electron Proton Transfer to Proton Pumping in Cytochrome c Oxidase: Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron-Copper Dinuclear Complex
Noodleman L, Du WGH, Fee JA, Gotz AW, Walker RC
Inorganic Chemistry, 53(13), 6458, 2014 |
| 9 |
The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies
Knott BC, Momeni MH, Crowley MF, Mackenzie LF, Gotz AW, Sandgren M, Withers SG, Stahlberg J, Beckham GT
Journal of the American Chemical Society, 136(1), 321, 2014 |
| 10 |
Computational Study on the Anomalous Fluorescence Behavior of Isoflavones
Beyhan SM, Gotz AW, Ariese F, Visscher L, Gooijer C
Journal of Physical Chemistry A, 115(9), 1493, 2011 |
