Related papers: Tautomeric equilibrium in condensed phases
The understanding of prototropic tautomerism in water and the characterization of solvent effects on protomeric equilibrium pose significant challenges. Using molecular dynamics simulations based on state-of-the-art deep learning potential…
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only give limited information without much insight into the…
We report an extensive theoretical study of the protonated water dimer (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo approaches. This system represents the simplest model for…
In high energy collisions of heavy-ions, experimental findings of collective flow are customarily associated with the presence of a thermalized medium expanding according to the laws of hydrodynamics. Recently, the ATLAS, CMS and ALICE…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
We study the tautomeric transitions in base pairs of DNA considering elastic properties of DNA as classical and tunneling of protons as quantum, and show that the dynamics of the transitions admits of soliton like solutions whose shape and…
We use ab initio molecular dynamics simulations to quantify structural and thermodynamic properties of a model proton transfer reaction that converts a neutral glycine molecule, stable in the gas phase, to the zwitterion that predominates…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…
One of the most important topics in molecular biology is the genetic stability of DNA. One threat to this stability is proton transfer along the hydrogen bonds of DNA that could lead to tautomerisation, hence creating point mutations. We…
The cross sections of the high energy proton-proton scattering are studied in a holographic QCD model, focusing on the Regge regime. In our model setup, the involved nonperturbative partonic dynamics is described by the Pomeron exchange,…
We develop a new 3+1 dimensional Monte Carlo cascade solving the kinetic on-shell Boltzmann equations for partons including the inelastic gg <-> ggg pQCD processes. The back reaction channel is treated -- for the first time -- fully…
The origin of the dramatic slowdown of dynamics near the glass transition temperature (Tg) remains a long-standing fundamental and unresolved issue in soft condensed matter. While single-molecule (SM) experiments using fluorescent probes…
Acid ionization in aprotic media is studied using Molecular Dynamics techniques. In particular, models for HCl ionization in acetonitrile and dimethylsulfoxide are investigated. The proton is treated quantum mechanically using Feynman path…
Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here we employ ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet capturing and disentangling the coupled motions of electrons, protons, and solvent has remained a major experimental challenge.…
Acid solutions exhibit a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. However, disentangling the transient structural motifs of proton…
How can we gain a detailed insight into the hydrodynamic response of the system created in heavy ion collisions to the fluctuating initial geometry and viscous effects? Do we create a strongly interacting medium in proton-nucleus and…
Electron hydrodynamics arises when momentum-relaxing scattering processes are slow compared to momentum-conserving ones. While the microscopic details necessary to satisfy this condition are material-specific, experimentally accessible…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…