Related papers: Convenient Analytical Solution for Vibrational Dis…
We use a general theory of the fluctuating electromagnetic field to calculate the friction force acting on a small neutral particle, e.g., a physisorbed molecule, or a nanoscale object with arbitrary dispersive and absorptive dielectric…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
The non-Markovian nature of polymer motions is accounted for in folding kinetics, using frequency-dependent friction. Folding, like many other problems in the physics of disordered systems, involves barrier crossing on a correlated energy…
Novel methods for diagnostics of molecular hydrogen plasma processes, such as ionization, production of high vibrational levels, dissociation of molecules via excitation to singlet and triplet states and production of metastable states, are…
The role of viscous stress in heating of the fuel mixture in deflagration-to-detonation transition in tubes is studied both analytically and numerically. The analytical theory is developed in the limit of low Mach number; it determines…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
In this work we set up a model Hamiltonian to study the excited state quantum dynamics of 1,1-difluoroethylene, a molecule that has equivalent atoms exchanged by a torsional symmetry operation leading to equivalent minima on the potential…
The variability response function (VRF) is generalized to statically determinate Euler Bernoulli beams with arbitrary stress-strain laws following Cauchy elastic behavior. The VRF is a Green's function that maps the spectral density…
Many applications of porous media research involves high pressures and, correspondingly, exchange of thermal energy between the fluid and the matrix. While the system is relatively well understood for the case of non-moving porous media,…
This work presents a model for generating nonthermal power-law tails of particles' energy probability density functions in turbulent collisionless plasmas, applicable to both non-relativistic and relativistic scenarios. We propose that…
We find exact states of graphene quasiparticles under a time-dependent deformation (sound wave), whose propagation velocity is smaller than the Fermi velocity. To solve the corresponding effective Dirac equation, we adapt the Volkov-like…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
Hybrid ion-atom systems provide an excellent platform for studies of state-resolved quantum chemistry at low temperatures, where quantum effects may be prevalent. Here we study theoretically the process of vibrational relaxation of an…
We calculate the proton distribution function due to heating by subsonic (Alfvenic) turbulence in a weakly magnetized collisionless plasma. The distribution function is nonthermal. For non-relativistic energies, it is an exponential of the…
Within a 2-D scattering model, we investigate the vibrational relaxation of an idealized molecule colliding with a metal surface. Two perturbative nonadiabatic dynamics schemes are compared: $(i)$ electronic friction (EF) and $(ii)$…
Fusion-fission dynamics is investigated with a special emphasis on fusion reactions at low energy for which shell effects and pairing correlations can play a crucial role leading in particular to multi-modal fission. To follow the dynamical…
Structural stability and vibrational properties of KN$_3$ have been studied under pressure using the first principles calculations based on the density functional theory (DFT) as well as with semi empirical dispersion correction to the DFT…
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the structure and excited state properties of molecular crystals…
The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA…
We report on the theoretical investigation of Wigner distribution function (WDF) reconstruction of the motional quantum state of large molecules in de Broglie interference. De Broglie interference of fullerenes and as the like already…