Chemical Physics
This letter gives results on improving protein-ligand binding affinity predictions based on molecular dynamics simulations using machine learning potentials with a hybrid neural network potential and molecular mechanics methodology…
We investigate how vibration affects molecular photoemission dynamics, through simulations on two-dimension asymmetric model molecules including the electronic and nuclear motions in a fully correlated way. We show that a slight anisotropy…
A novel time-domain technique for supercapacitor characterization is developed, modeled numerically, and experimentally tested on a number of commercial supercapacitors. The method involves momentarily shorting a supercapacitor for a brief…
We run molecular dynamics simulations of folded graphene sheets and present a procedure to measure the sliding friction in these systems based on the rate of decay of a damped-harmonic oscillator. This procedure allowed us to study the…
In recent years, machine learning (ML) surrogate models have emerged as an indispensable tool to accelerate simulations of physical and chemical processes. However, there is still a lack of ML models that can accurately predict molecular…
In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics and theoretical chemistry. The problem has become even more…
Formaldehyde is a ubiquitous and high toxicity gas. It is an essential task to efficient detect owing to their toxicity and diffusion. In this work, we studied on the detection of trace amount of formaldehyde based on hollow Co3O4…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
The contact line (CL) is where solid, liquid and vapor phases meet, and Young's equation describes the macroscopic force balance of the interfacial tensions between these three phases. These interfacial tensions are related to the nanoscale…
Relative permittivities, $\varepsilon_{r}$, and refractive indices, $n_{D}$, have been measured at (293.15-303.15) K, for the mixtures 1-pentanol + 2,5,8,11,14-pentaoxapentadecane (TEGDME) or TEGDME + octane. These data have been used,…
The coexistence curves of the liquid-liquid equilibria (LLE) for systems of 2-phenoxyethanol (2PhEE) with heptane, octane, cyclohexane, methylcyclohexane or ethylcyclohexane have been determined by the method of the critical opalescence…
Densities, $\rho$, and speeds of sound, $u$, of 2-propanone + aniline, + N-methylaniline, or + pyridine systems have been measured at (293.15, 298.15 and 303.15) K and atmospheric pressure using a vibrating tube densimeter and sound…
In this study, the performance of the doubles-corrected higher random-phase approximation (HRPA(D)) has been investigated in calculations of NMR spin-spin coupling constants (SSCCs) for 58 molecules with the experimental values used as the…
Relative permittivities, $\varepsilon_{r}$, and refractive indixes, $n_{D}$, have been measured at (288.15-308.15) K and (293.15-303.15) K, respectively, for the mixtures 1-pentanol + octane, or + dibutyl ether and dibutyl ether + octane.…
Densities, $\rho$ , and speeds of sound, $u$, of 2-propanone + dipropylamine,+ dibutylamine or + triethylamine systems have been measured at (293.15, 298.15 and 303.15) K and atmospheric pressure using a vibrating tube densimeter and sound…
The coexistence curves of the liquid-liquid equilibria (LLE) for systems of -caprolactam with heptane, octane, nonane, decane or 2,2,4-trimethylpentane have been determined by the method of the critical opalescence using a laser scattering…
In-situ X-ray scattering monitoring is carried out during temperature annealing on different densified SiO$_2$ glasses. Density fluctuations and intermediate range coherence from x-ray scattering (SAXS) and diffraction (WAXS) evidence a…
Densified SiO2 glasses, obtained from different pressure and temperature routes have been annealed over a wide range of temperature far below the glass transition temperature (500$^\circ$C-900$^\circ$C). Hot and cold compressions were…
Upon melting, the molecules in the crystal explore numerous configurations, reflecting an increase in disorder. The molar entropy of disorder can be defined by Bolzmann's formula dSd = Rln(Wd) where Wd is the increase in the number of…
The interfacial nature of the electric double layer (EDL) assumes that electrode surface morphology significantly impacts the EDL properties. Since molecular-scale roughness modifies the structure of EDL, it is expected to disturb the…