Related papers: Conformational properties of neutral and charged a…
Employing high-vacuum electrospray deposition and scanning tunneling microscopy, we investigated how individual poly(3-hexylthiophene) (P3HT) chains navigated on the periodic energy landscape of a reconstructed Au(111) surface. The…
The system of mixed hexagonal and square lattices on a spherical surface is examined, with an emphasis on the exploration of the disclination patterns that form in the square-rich regime. To demonstrate the possible outcomes, the Hertzian…
Starting from light to superheavy nuclei, we have calculated the effective surface properties such as the symmetry energy, neutron pressure, and symmetry energy curvature using the coherent density fluctuation model. The isotopic chains of…
We study the geometric properties of the energy landscape of coarse-grained, off-lattice models of polymers by endowing the configuration space with a suitable metric, depending on the potential energy function, such that the dynamical…
The working of a resistive plate chamber depends on the electric field applied inside the gas gap. The strength of this electric field inside the gas gap depends on parameters like electrode thickness, permittivity, gas gap, among others.…
We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL. We expand on the work of Smith et al., with their highly…
We connect the theories of the deformation of elastic surfaces and phase surfaces arising in the description of almost periodic patterns. In particular, we show parallels between asymptotic expansions for the energy of elastic surfaces in…
The strain states of the components of pseudomorphic superlattices can be accurately modeled analytically through the application of linear elasticity. In this particular case of GaN/AlN 'free-standing' superlattices, the predictions…
Although free electron models have been established in order to capture the essential physics of interfacial and bulk properties in metals, some issues still remain regarding the application of free electron models to thin metal films. One…
The potential energy surface of an off-lattice model protein is characterized in detail by constructing a disconnectivity graph and by examining the organisation of pathways on the surface. The results clearly reveal the frustration…
We deduce the qualitative phase diagram of a long flexible neutral polymer chain immersed in a poor solvent near an attracting surface using phenomenological arguments. The actual positions of the phase boundaries are estimated numerically…
The atomistic structure of the graphene buffer layer on Si-terminated SiC is studied using a modified environment-dependent interatomic potential (EDIP). The investigation of equilibrium state by conjuguate gradients suffers from a complex…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
The energies of a pair of strongly-interacting subsystems with arbitrary noninteger charges are examined from closed and open system perspectives. An ensemble representation of the charge dependence is derived, valid at all interaction…
A microscopic theory of the free energy barriers and folding routes for minimally frustrated proteins is presented, greatly expanding on the presentation of the variational approach outlined previously [J. J. Portman, S. Takada, P. G.…
Short unbranched alkanes are known to prefer linear conformations, while long unbranched alkanes are folded. It is not known with certainty at what chain length the linear conformation is no longer the global minimum. To clarify this point,…
Polyampholytes (PA) are charged polymers composed of positively and negatively charged monomers along their backbone. The sequence of the charged monomers and the bending of the chain significantly influence the conformation and dynamical…
Energies of graphene nanocones with 1 to 5 pentagonal disclinations are studied on an atomically detailed level. The numerical results are interpreted in terms of three different contributions to the cone energy: the core disclination…
Fission-fragment mass distributions are asymmetric in fission of typical actinide nuclei for nucleon number $A$ in the range $228 \lnsim A \lnsim 258$ and proton number $Z$ in the range $90\lnsim Z \lnsim 100$. For somewhat lighter systems…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…