Related papers: Quasi-chemical theory with a soft cutoff
In this contribution, I present a short overview of the theory of direct nuclear reactions, with special emphasis on the case of reactions induced by weakly-bound nuclei. After introducing some general results of quantum scattering theory,…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…
We provide a theoretical perspective on the glass transition in molecular liquids at thermal equilibrium, on the spatially heterogeneous and aging dynamics of disordered materials, and on the rheology of soft glassy materials. We start with…
We investigate freely cooling systems of rough spheres in two and three dimensions. Simulations using an event driven algorithm are compared with results of an approximate kinetic theory, based on the assumption of a generalized homogeneous…
We study a fluid-fluid phase transition of the explicit solvent model represented as a mixture of the restricted primitive model (RPM) of ionic fluid and neutral hard spherocylinders (HSC). To this end, we combine two theoretical…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
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…
Within the framework of the mode-coupling theory of super-cooled liquids, we investigate new phenomena in colloidal systems on approach to their glass transitions. When the inter-particle potential contains an attractive part, besides the…
Molecular dynamics simulations are used to examine the relationship between water-like anomalies and the liquid-liquid critical point in a family of model fluids with multi-Gaussian, core-softened pair interactions. The core-softened pair…
We investigate the fate of a one-dimensional lattice superfluid formed by hard-core bosons, aka `atoms' (alternatively, a free spinless Fermi sea) subjected to nearest-neighbor attractive Hubbard-like interactions only in subgroups of two…
In this work, we consider fluid-structure interaction simulation with nonlinear hyperelastic models in the solid part. We use a partitioned approach to deal with the coupled nonlinear fluid-structure interaction problems. We focus on…
The formalism based on Correlated Basis Functions (CBF) and the cluster-expansion technique has been recently employed to derive an effective interaction from a realistic nuclear Hamiltonian. One of the main objectives of the work described…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
Characterization of phases of soft matter systems is a challenge faced in many physicochemical problems. For polymorphic fluids it is an even greater challenge. Specifically, glass forming fluids, as water, can have, besides solid…
A consolidated mathematical formulation of the spherically symmetric mass-transfer problem is presented, with the quasi-stationary approximating equations derived from a perturbation point of view for the leading-order effect. For the…
A molecular theory of the glass transition of network forming liquids is developed using a combination of self-consistent phonon and liquid state approaches. Both the dynamical transition and the entropy crisis characteristic of random…
A simple quasiparticle model, motivated by lowest-order perturbative QCD, is proposed. It is applied to interpret the lattice QCD equation of state. A reasonable reproduction of the lattice data is obtained. In contrast to existing…
We present an exactly solvable quantum field theory which allows rearrangement collisions. We solve the model in the relevant sectors and demonstrate the orthonormality and completeness of the solutions, and construct the S-matrix. In the…
Soft membranes are commonly employed in shape-morphing applications, where the material is programmed to achieve a target shape upon activation by an external trigger, and as coating layers that alter the surface characteristics of bulk…