相关论文: Phosphate Vibrations Probe Electric Fields in Hydr…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
In order to understand the nature and dynamics of interfacial water molecules on the surface of complex systems, large scale molecular dynamics simulations of an aqueous micelle of cesium perfluorooctanoate surfactant molecules have been…
We study theoretically and experimentally the electronic relaxation of NO2 molecules excited by absorption of one ~400 nm pump photon. Semi-classical simulations based on trajectory surface hopping calculations are performed. They predict…
We present a comprehensive first-principles analysis of the non-adiabatic effects due to the electron-phonon interaction on the vibrational spectrum of the electron-doped monolayer MoS$_{2}$. Deep changes in the Fermi surface upon doping…
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen…
Growing astronomical interest in phosphorous (P) chemistry is stimulating the search for new interstellar P-bearing molecules; a task requiring detailed knowledge of the microwave and infrared molecular spectrum. In this work, we present…
Electric field fluctuations play a major role in dissociation reactions in liquid water and determine its vibrational spectroscopic response. Here, we study the statistics of electric fields in liquid water using molecular dynamics computer…
Bolaamphiphilesamphiphilic molecules with polar groups at each of the two ends of a hydrophobic tail with pH-sensitive spontaneous molecular curvaturesendow membranes of extremophiles with an exquisite balance between stability (or…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
Soft matter materials, such as polymers, membranes, proteins, are often electrically charged. This makes them water soluble, which is of great importance in technological application and a prerequisite for biological function. We discuss a…
Molecular rotation spectra, generated by the coupling of the molecular electric-dipole moments to an external time-dependent electric field, are discussed in a few particular conditions which can be of some experimental interest. First, the…
We extend the model of exciton-plasmon materials to include a ro-vibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. The new model replaces conventional two-level emitters with more…
Eulerian simulations of the Vlasov-Poisson equations have been employed to analyze the excitation of slow electrostatic fluctuations (with phase speed close to the electron thermal speed), due to a beam-plasma interaction, and their…
Vibrational coherences in ultrafast pump-probe (PP) and 2D electronic spectroscopy (2DES) provide insight into the excited state dynamics of molecules. Femtosecond coherence spectra (FCS) and 2D beat maps yield information about…
We investigate possible shapes of the electric field, which oscillating dipoles in a certain region of biological tissue can produce in a neighboring region, or outside the tissue boundaries. We find that a wide range of shapes, including…
Many molecules' vibrational frequencies are sensitive to intermolecular electric fields, enabling them to probe the field in complex molecular environments. However, it is often unclear whether the probe is responding to the local electric…
Water-phospholipid interactions at the lipid bilayer/water interfaces are of essential importance for the dynamics, stability and function of biological membrane, and are also strongly associated with numerous biological processes at the…
The physical nature of a frequency shift of hydrogen valence vibrations in a water molecule due to its interaction with neighbor molecules has been studied. Electrostatic forces connected with the multipole moments of molecules are supposed…
Numerical simulations of hydrated proteins show that protein hydration shells are polarized into a ferroelectric cluster with a large magnitude of its average dipole moment. The emergence of this new mesophase dramatically alters the…