Engineering topics

Markun, Emma L.

Publications and source records attributed to Markun, Emma L..

4 records

DOE OSTI2024

Probing the protonation and reduction of heptavalent neptunium with computational guidance

Computational and experimental results detail the speciation and stability of Np( vii ) under varied pH conditions. Sequential protonation reactions and their thermodynamic feasibility for the Np( vii )O 4 (OH) 2 3+ to Np( vi )O 2 2+ transition are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Synthesis, characterization, and density functional theory investigation of (CH 6 N 3 ) 2 [NpO 2 Cl 3 ] and Rb[NpO 2 Cl 2 (H 2 O)] chain structures

The bonding, non-covalent interactions, vibrational features, and formation reactions were explored with Np(v) Cl - compounds. DFT calculated ΔH r of chain formation showed the thermodynamic favorability of reactions forming the molecular components.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Cynarine mono-hy-drate from synchrotron powder X-ray diffraction data

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Kaduk, James A.↗

DOE OSTI2021

Crystal structure of osimertinib mesylate Form B (Tagrisso), (C[subscript 28]H[subscript 34]N[subscr

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Kaduk, James A.↗