Benchmarking DFT Accuracy in Predicting O 1s Binding Energies on Metals by Elizabeth E. Happel (22391811)

“…We find that as the binding energies of metal-bound atomic oxygen species increase, especially above ≈530 eV, there is a general decrease in the accuracy of DFT-predicted values. …”

Benchmarking DFT Accuracy in Predicting O 1s Binding Energies on Metals by Elizabeth E. Happel (22391811)

“…We find that as the binding energies of metal-bound atomic oxygen species increase, especially above ≈530 eV, there is a general decrease in the accuracy of DFT-predicted values. …”

Large Hyperfine Coupling Arising from Pseudo‑²S Ground States in a Series of Lutetium(II) Metallocene Complexes by Danh X. Ngo (6110606)

“…Moreover, an extremely large splitting of the eight-line spectra indicates the presence of strong hyperfine coupling, and simulations provide isotropic hyperfine coupling constants of <i>A</i>_iso = 4.38, 4.30, and 4.17 GHz across the series, where the value of <i>A</i>_iso is found to decrease as the Cp–Lu–Cp angle becomes more acute. …”

Study area (a), location of 52 sediment collection devices (b) and photograph of one of the collection devices in the field, western USA. by Andrew Kulmatiski (833256)

Pie charts showing the different patterns of risk factors associated with total colony losses. by Beatrice T. Nganso (4114768)

Bar graphs showing the total loss rates and 95% confidence intervals for each region in Ethiopia, Kenya, and Benin. by Beatrice T. Nganso (4114768)

Map with color coding showing the relative risk of loss at the regional level for each country in Sub-Saharan Africa. by Beatrice T. Nganso (4114768)

Baseline patient characteristics. by Oscar F. C. van den Bosch (22184246)

“…In contrast, s-ketamine largely preserved respiratory variability, suggesting it may be a safer alternative for sedation in patients with impaired spontaneous breathing. …”

ECRG4 regulates neutrophils migration to chemoattractants. by Katie D. Pool (20141584)

Evolutionary relationships between tooth size and jaw protrusion. by Nick Peoples (21593888)

The relationship between prey capture kinematics and tooth size in ray-finned fishes, after removing all Cichlidae species. by Nick Peoples (21593888)

The relationship between prey capture kinematics and tooth size in ray-finned fishes. by Nick Peoples (21593888)

The diversity of tooth sizes and feeding kinematics across ray-finned fishes. by Nick Peoples (21593888)

Loss of ECRG4 impairs early neutrophil recruitment but not the local cutaneous cytokine response to infection. by Katie D. Pool (20141584)

ECRG4 and adhesion molecule expression in diabetic patients. by Katie D. Pool (20141584)

Loss of ECRG4 results in more severe cutaneous MRSA infections with systemic dissemination of bacteria. by Katie D. Pool (20141584)

Dynamic stability based on the Feasible Stability Region (FSR). by Hyung Suk Yang (20442438)

Conformational Role of Methyl in the Potency of Cyclohexane-Substituted Squaramide CCR6 Antagonists by Brian S. Gerstenberger (1936534)

“…Evidence generated through the characterization of conformationally restricted analogues supports the conclusion that the large potency enhancement is the result of the methyl substituent biasing the cyclohexane ring ground state conformation to favor that of the bound ligand and thus decreasing the ligand strain energy.…”

Conformational Role of Methyl in the Potency of Cyclohexane-Substituted Squaramide CCR6 Antagonists by Brian S. Gerstenberger (1936534)

“…Evidence generated through the characterization of conformationally restricted analogues supports the conclusion that the large potency enhancement is the result of the methyl substituent biasing the cyclohexane ring ground state conformation to favor that of the bound ligand and thus decreasing the ligand strain energy.…”

Conformational Role of Methyl in the Potency of Cyclohexane-Substituted Squaramide CCR6 Antagonists by Brian S. Gerstenberger (1936534)

“…Evidence generated through the characterization of conformationally restricted analogues supports the conclusion that the large potency enhancement is the result of the methyl substituent biasing the cyclohexane ring ground state conformation to favor that of the bound ligand and thus decreasing the ligand strain energy.…”