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The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range
Tobias Morawietz, Ondrej Marsalek, Shannon R. Pattenaude +3
While many vibrational Raman spectroscopy studies of liquid water have investigated the temperature dependence of the high-frequency O-H stretching region, few have analyzed the ch…
Decoding the spectroscopic features and timescales of aqueous proton defects
Joseph A. Napoli, Ondrej Marsalek, Thomas E. Markland
Acid solutions exhibit a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. However, di…
Proton network flexibility enables robustness and large electric fields in the ketosteroid isomerase active site
Lu Wang, Stephen D. Fried, Thomas E. Markland
Hydrogen bond networks play vital roles in biological functions ranging from protein folding to enzyme catalysis. Here we combine electronic structure calculations and ab initio pa…
Unravelling the influence of quantum proton delocalization on electronic charge transfer through the hydrogen bond
Christoph Schran, Ondrej Marsalek, Thomas E. Markland
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab in…
Quantum dynamics and spectroscopy of ab initio liquid water: the interplay of nuclear and electronic quantum effects
Ondrej Marsalek, Thomas E. Markland
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation o…