Why does dimethyl carbonate dissociate Li salt better than other linear carbonates? Critical role of polar conformers
The marked difference in the ionic conductivities of linear carbonate (LC) electrolyte
solutions despite their similar viscosities and permittivities is a long-standing puzzle. This …
solutions despite their similar viscosities and permittivities is a long-standing puzzle. This …
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
I Stylianakis, N Zervos, JH Lii, DA Pantazis… - Journal of Computer …, 2023 - Springer
We selected 145 reference organic molecules that include model fragments used in
computer-aided drug design. We calculated 158 conformational energies and barriers using …
computer-aided drug design. We calculated 158 conformational energies and barriers using …
Role of Solvent Isomerism in Mixed Carbonate Electrolytes for Li-Ion Batteries
Current Li-ion battery (LIB) electrolytes employ mixed solvents consisting of ethylene
carbonate (EC) and linear carbonates (LCs). Notably, the ion conductivities of the EC/LC …
carbonate (EC) and linear carbonates (LCs). Notably, the ion conductivities of the EC/LC …
Effect of intramolecular hydrogen-bond formation on the molecular conformation of amino acids
G Giubertoni, OO Sofronov, HJ Bakker - Communications Chemistry, 2020 - nature.com
The molecular conformation of the carboxyl group can be crucial for its chemical properties
and intermolecular interactions, especially in complex molecular environments such as …
and intermolecular interactions, especially in complex molecular environments such as …
Conformational panorama and chirality controlled structure–energy relationship in a chiral carboxylic acid dimer
Chirality recognition in dimers of tetrahydro‐2‐furoic acid (THFA) was studied in a conformer‐
specific manner using rotational spectroscopy and theoretical approaches. THFA shows a …
specific manner using rotational spectroscopy and theoretical approaches. THFA shows a …
Concerted pair motion due to double hydrogen bonding: The formic acid dimer case
Formic acid dimer as the prototypical doubly hydrogen-bonded gas-phase species is
discussed from the perspective of the three translational and the three rotational degrees of …
discussed from the perspective of the three translational and the three rotational degrees of …
[HTML][HTML] Accurate molecular orientation at interfaces determined by multimode polarization-dependent heterodyne-detected sum-frequency generation spectroscopy …
Many essential processes occur at soft interfaces, from chemical reactions on aqueous
aerosols in the atmosphere to biochemical recognition and binding at the surface of cell …
aerosols in the atmosphere to biochemical recognition and binding at the surface of cell …
Increasing the weights in the molecular work-out of cis-and trans-formic acid: Extension of the vibrational database via deuteration
The higher-energy cis-as well as the global minimum trans-rotamers of the four H/D
isotopologues of the formic acid monomer have been examined with Raman jet …
isotopologues of the formic acid monomer have been examined with Raman jet …
Determining the Surface pKa of Perfluorooctanoic Acid
LJ Musegades, OP Curtin, JD Cyran - The Journal of Physical …, 2024 - ACS Publications
Perfluorooctanoic acid (PFOA) is an environmentally prevalent and persistent organic
pollutant with toxic and bioaccumulative properties. Despite the known importance of …
pollutant with toxic and bioaccumulative properties. Despite the known importance of …
Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct
Discovered over 50 years ago, bacteriorhodopsin is the first recognized and most widely
studied microbial retinal protein. Serving as a light-activated proton pump, it represents the …
studied microbial retinal protein. Serving as a light-activated proton pump, it represents the …