Vibrational spectroscopy and dynamics of water
We present an overview of recent static and time-resolved vibrational spectroscopic studies
of liquid water from ambient conditions to the supercooled state, as well as of crystalline and …
of liquid water from ambient conditions to the supercooled state, as well as of crystalline and …
Multiscale modeling of aqueous electric double layers
From the stability of colloidal suspensions to the charging of electrodes, electric double
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Molecular structure and modeling of water–air and ice–air interfaces monitored by sum-frequency generation
From a glass of water to glaciers in Antarctica, water–air and ice–air interfaces are abundant
on Earth. Molecular-level structure and dynamics at these interfaces are key for …
on Earth. Molecular-level structure and dynamics at these interfaces are key for …
2D H-bond network as the topmost skin to the air–water interface
We provide a detailed description of the structure of water at the interface with the air (liquid–
vapor LV interface) from state-of-the-art DFT-based molecular dynamics simulations. For the …
vapor LV interface) from state-of-the-art DFT-based molecular dynamics simulations. For the …
Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation …
Interfacial water structures have been studied intensively by probing the O–H stretch mode
of water molecules using sum-frequency generation (SFG) spectroscopy. This surface …
of water molecules using sum-frequency generation (SFG) spectroscopy. This surface …
Local ice-like structure at the liquid water surface
NL Odendahl, PL Geissler - Journal of the American Chemical …, 2022 - ACS Publications
Experiments and computer simulations have established that liquid water's surfaces can
deviate in important ways from familiar bulk behavior. Even in the simplest case of an air …
deviate in important ways from familiar bulk behavior. Even in the simplest case of an air …
Molecular insight into the initial hydration of tricalcium aluminate
Portland cement (PC) is ubiquitously used in construction for centuries, yet the elucidation of
its early-age hydration remains a challenge. Understanding the initial hydration progress of …
its early-age hydration remains a challenge. Understanding the initial hydration progress of …
Accessing the accuracy of density functional theory through structure and dynamics of the water–air interface
Density functional theory-based molecular dynamics simulations are increasingly being
used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density …
used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density …
[HTML][HTML] A deep potential model for liquid–vapor equilibrium and cavitation rates of water
Computational studies of liquid water and its phase transition into vapor have traditionally
been performed using classical water models. Here, we utilize the Deep Potential …
been performed using classical water models. Here, we utilize the Deep Potential …