相关论文: Assessing the persistence of chalcogen bonds in so…

The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…

We examine statics and dynamics of phase-separated states of dilute binary mixtures using density functional theory. In our systems, the difference in the salvation chemical potential $\Delta\mu_s$ between liquid and gas is considerably…

The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…

In-medium effects are introduced in the microscopic description of the effective nucleon-nucleon (NN) interaction potential entitled DDR3Y in terms of the density-dependent nucleon-meson couplings within the Relativistic-Hartree-Bogoliubov…

For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the…

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…

Using Kohn-Sham density functional theory (KS-DFT), we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from mono-cyclic benzene up to hexabenzocoronene (hbc). For several conventional…

Computer simulations were used to study the gel transition occurring in colloidal systems with short range attractions. A colloid-polymer mixture was modelled and the results were compared with mode coupling theory expectations and with the…

Neural network potentials trained on quantum-mechanical data can calculate molecular interactions with relatively high speed and accuracy. However, neural network potentials might exhibit instabilities, nonphysical behavior, or lack…

Honeycomb layered tellurates represent a burgeoning class of multi-functional materials with fascinating crystal-structural versatility and a rich composition space. Despite their multifold capabilities, their compositional diversity…

We develop a lattice gas model for the drying of droplets of a nanoparticle suspension on a planar surface, using dynamical density functional theory (DDFT) to describe the time evolution of the solvent and nanoparticle density profiles.…

We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…

Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…

Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…

Understanding transport subject to molecular-scale confinement is key to advancing nanofluidics, yet classical hydrodynamic laws often fail at these scales. Here, we study a model system: transport of toluene as a solvent and small…

We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecular properties. The DTNN is used to learn a…

Implicit solvent models are widely used to decrease the number of solvent degrees of freedom and enable the calculation of solvation energetics without water molecules. However, its accuracy often falls short compared to explicit models.…

Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with forces obtained from density functional theory (DFT) is now a…

Micro-electro-mechanical system and nano-electro-mechanical system (MEMS and NEMS) transistors are considered promising for size-reducing and power-maximizing electronic devices. However, the tribopolymer which forms due to the mechanical…

The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…