相关论文: A scale-bridging modeling approach for anisotropic…

Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…

A one-dimensional harmonic oscillator in a box is used to introduce the oblique-basis concept. The method is extended to the nuclear shell model by combining traditional spherical states, which yield a diagonal representation of the usual…

Nonlinear optical processes in low dimensional materials are often weak or symmetry forbidden, limiting their use in nanoscale light sources and on chip frequency conversion. Here, we show that combining two weakly nonlinear systems,…

Epsilon-near-zero materials are exceptional candidates for studying electrodynamics and nonlinear optical processes at the nanoscale. We demonstrate that by alternating a metal and a highly doped conducting-oxide, the epsilon-near-zero…

We present a systematic study of the anisotropic spin-1/2 Heisenberg model in staggered magnetic fields in two dimensions (2D). To mimic real materials, we consider a system of coupled, antiferromagnetic chains, whose interchain interaction…

We present a phase-field model for simulating the solid-state dewetting of anisotropic crystalline films on non-planar substrates. This model exploits two order parameters to trace implicitly the crystal free surface and the substrate…

The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of a mixed-mode shell-model scheme. The method combines low-lying ``pure mode'' states of a system to achieve a better description in situations where…

Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…

A spatial stochastic model is developed which describes the 3D nanomorphology of composite materials, being blends of two different (organic and inorganic) solid phases. Such materials are used, for example, in photoactive layers of hybrid…

The non-equilibrium boron nitride (BN) phase of zinc oxide (ZnO) has been reported for thin films and nanostructures, however, its properties are not well understood due to a persistent controversy that prevents reconciling experimental and…

We present a pipeline to study the device performance of organic solar cells in silico. We introduce a mathematical model that includes the dynamics of excitons as well as their dissociation at bulk heterojunctions within the nanomorphology…

The one-dimensional spin-1/2 $XXZ$ model in a mixed transverse and longitudinal magnetic field is studied. Using the specially developed version of the mean-field approximation the order-disorder transition induced by the magnetic field is…

Thin molecular films under model conditions are often exploited as benchmarks and case studies to investigate the electronic and structural changes occurring on the surface of metallic electrodes. Here we show that the modification of a…

In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…

An approach is presented to modify the WF of solution-processed sol-gel derived ZnOover an exceptionally wide range of more than 2.3 eV. This approach relies on the formation of dense and homogeneous self-assembled monolayers based on…

Hybrid organic/inorganic interfaces have been widely reported to host emergent properties that go beyond those of their single constituents. Coupling molecules to the recently discovered topological insulators, which possess a linearly…

Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…

We present a Schwinger-boson approach to the Heisenberg model with Dzyaloshinskii-Moriya interaction. We write the anisotropic interactions in terms of Schwinger bosons keeping the correct symmetries present in the spin representation,…

Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…

In this paper, we study quantum Sp(N) antiferromagnetic (AF) Heisenberg models in two dimensions (2D) by using the Schwinger-boson representation and the path-integral methods. An effective field theory, which is an extension of CP^{N-1}…