Related papers: Noncovalent interactions from models for the M{\o}…
Interparticle interactions and bulk properties of colloidal suspensions can be substantially modified by addition of nanoparticles. Extreme asymmetries in size and charge between colloidal particles and nanoparticles present severe…
A diverse range of interpolation methods, including Kriging, spline/minimum curvature and radial basis function interpolation exist for interpolating spatially incomplete geoscientific data. Such methods use various spatial properties of…
We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
We investigate effective interactions between a colloidal particle, immersed in a binary mixture of smaller spheres, and a semipermeable membrane. The colloid is modeled as a big hard sphere and the membrane is represented as an infinitely…
The Schroedinger equation for N particles interacting through effective pair potentials is derived from the massless Nelson model with ultraviolet cutoffs. We consider a scaling limit where the particles are slow and heavy, but, in contrast…
We investigate interfacial properties between two highly incompatible polymers of different stiffness. The extensive Monte Carlo simulations of the binary polymer melt yield detailed interfacial profiles and the interfacial tension via an…
Colloids dispersed in nematic liquid crystals form topological composites in which colloid-associated defects mediate interactions while adhering to fundamental topological constraints. Better realising the promise of such materials…
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning…
We investigate the multipartite mutual information between $N$ discrete-state stochastic units interacting in a network that is invariant under unit permutations. We show that when the system relaxes to fixed point attractors, multipartite…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
Nonlinear systems and interaction forces are pervasive in many scientific fields, such as nanoscale metrology and materials science, but their accurate identification is challenging due to their complex behaviour and inaccessibility of…
Multiplicity correlation measurements provide insight into the dynamics of high energy collisions. Models describing these collisions need these correlation measurements to tune the strengths of the underlying QCD processes which influence…
A dispersion-corrected density functional theory study of the photosensitizer [Ir(ppy)$_2$(bpy)]$^+$ and its derivatives bound to silver clusters Ag$_n$ ($n$=2-20, 92) is performed. The goal is to provide a new system-specific set of…
The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 "high-level corrections" are treated adequately well…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
Explicitly correlated calculations of interaction energies with wave functions that include all interparticle distances have suffered so far from the lack of size-consistency resulting from the difficulty to define monomer energies…
In this work, we develop a non-equilibrium steady-state non-crossing approximation (NESS-NCA) impurity solver applicable to general impurity problems. The choice of the NCA as the impurity solver enables both a more accurate description of…
In this work, we present NENCI-2021, a benchmark database of approximately $8,000$ non-equilibrium non-covalent interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet…