Related papers: Quantitative electronic structure and work-functio…
The Solid-Electrolyte Interphase, SEI, formed on a battery electrode has been a central area of research for decades. This thin, complex layer profoundly impacts the electrochemical deposition morphology and stability of the metal in…
We have investigated the electron attachment dynamics of uracil in water using accurate wave-function and QM/MM methods. The initial electron attached state is found to be localized on the water and mixing of electronic and nuclear degrees…
Tracking the excitation of water molecules in the homogeneous liquid is challenging due to the ultrafast dissipation of rotational excitation energy through the hydrogen-bonded network. Here we demonstrate strong transient anisotropy of…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
The interplay between laser parameters and liquid environments dictates the outcome of femtosecond laser-induced nanoparticle modification. We present a study of gold and iron oxide nanoparticles in water and a water-acetone mixture,…
The hydration structure of Ba^{2+} ion is important for understanding blocking mechanisms in potassium ion channels. Here, we combine statistical mechanical theory, ab initio molecular dynamics simulations, and electronic structure methods…
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
Ionic liquids (ILs) gain much interest as possible electrolytes in the next generation of mixed-solid Li-ion batteries. However, such properties of ionic liquids as melting transition, diffusion, strength and structure of hydrogen bond…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
Understanding the interaction between metal ions and their aqueous environment is fundamental in many areas of chemistry, biology, and environmental science. In this study, we investigate the electronic structure of hydrated calcium ions,…
Scanning probe microscopy (SPM) has been extensively applied to probe interfacial water in many interdisciplinary fields but the disturbance of the probes on the hydrogen-bonding structure of water has remained an intractable problem. Here…
The elusive presence of an anomalously increasing screening length at high ionic concentrations hampers a complete picture of interactions in electrolytes. Theories which extend the diluted Debye-Huckel framework to higher concentrations…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…
The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…