Advances in clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces
As a general-purpose force field for molecular simulations of layered materials and their fluid
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …
Some opinions on MD-based vibrational spectroscopy of gas phase molecules and their assembly: An overview of what has been achieved and where to go
MP Gaigeot - Spectrochimica Acta Part A: Molecular and …, 2021 - Elsevier
We hereby review molecular dynamics simulations for anharmonic gas phase spectroscopy
and provide some of our opinions of where the field is heading. With these new directions …
and provide some of our opinions of where the field is heading. With these new directions …
Probing interfacial water structure induced by charge reversal and hydrophobicity of silica surface in the presence of divalent heavy metal ions using sum frequency …
Hypothesis Adsorption of divalent heavy metal ions (DHMIs) at the mineral–water interfaces
changes interfacial chemical species and charges, interfacial water structure, Stern (SL) …
changes interfacial chemical species and charges, interfacial water structure, Stern (SL) …
Wetting of a dynamically patterned surface is a time-dependent matter
In nature and many technological applications, aqueous solutions are in contact with
patterned surfaces, which are dynamic over time scales spanning from ps to μs. For …
patterned surfaces, which are dynamic over time scales spanning from ps to μs. For …
Predicting vibrational spectroscopy for flexible molecules and molecules with non‐idle environments
Flexible molecules and non‐idle environments can present severe problems in the
prediction of vibrational spectra. This work focuses on infrared and vibrational circular …
prediction of vibrational spectra. This work focuses on infrared and vibrational circular …
Molecular features of hydration layers: Insights from simulation, microscopy, and spectroscopy
Water molecules are orderly when stacked on a material surface in a liquid or under ambient
conditions. Such a hydration layer plays a crucial role in various chemical and biological …
conditions. Such a hydration layer plays a crucial role in various chemical and biological …
Sum rule comparison of narrowband and broadband sum frequency generation spectra and comparison with theory
Earlier sum frequency generation (SFG) experiments involve one infrared and one visible
laser, and a measurement of the intensity of the response, yielding data on the surface …
laser, and a measurement of the intensity of the response, yielding data on the surface …
Molecular signature of an unexpected hydrophobization of silica surfaces in lead nitrate solutions as detected by sum frequency generation spectroscopy
Responsive silica surfaces empower their smart applications for catalysis, mass transfer,
and self-cleaning. Here, we reveal the molecular signature of an unexpected …
and self-cleaning. Here, we reveal the molecular signature of an unexpected …
A molecular dynamics study of the nonlinear spectra and structure of charged (101) quartz/water interfaces
KS Smirnov - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The relationship between the nonlinear spectra and the structure of charged (101) α-
quartz/water interfaces was investigated by classical molecular dynamics simulations. The …
quartz/water interfaces was investigated by classical molecular dynamics simulations. The …
Deciphering the properties of nanoconfined aqueous solutions by vibrational sum frequency generation spectroscopy
B Das, S Ruiz-Barragan, D Marx - The journal of physical …, 2023 - ACS Publications
When confined between walls at nanometer distances, water exhibits surprisingly different
properties with reference to bare interfacial water. Based on computer simulations, we …
properties with reference to bare interfacial water. Based on computer simulations, we …