化学物理
Ionic current rectification (ICR) induced by electroosmotic flow (EOF) under concentration gradients can find many applications in micro/nanofluidic sensing and ionic circuits. Here, we focused on the cases with micropores of moderate…
Nanofluidic memristors have demonstrated great potential for neuromorphic system applications with the advantages of low energy consumption and excellent biocompatibility. Here, an effective way is developed to regulate the memristive…
The general theory of a complex system of nonlinear chemical reactions is a primary language of chemistry that includes chemical engineering and cellular biochemistry. Its significance as an analytical framework, however, has not been fully…
We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP,…
Deep-HP is a scalable extension of the \TinkerHP\ multi-GPUs molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Networks (DNNs) models. Deep-HP increases DNNs MD capabilities by orders of magnitude offering…
For a gas-solid interfacial system where chemical species undergo reversible adsorption, we develop a mesoscopic stochastic modeling method that simulates both gas-phase hydrodynamics and surface coverage dynamics by coupling the Langmuir…
The photocatalytic water-splitting process is thermodynamically challenging and requires catalysts with suitable band structures, as well as the presence of supporting cocatalysts. By considering the unique charge carrier mobility in…
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…
High-resolution spectroscopy allows one to probe weak interactions and to detect subtle phenomena. While such measurements are routinely performed on atoms and molecules in the gas phase, spectroscopy of adsorbed species on surfaces is…
Boron neutron capture therapy (BNCT) leverages the nuclear reaction between thermal neutrons and boron-10 (B-10) atoms to induce selective tumor cell death. The spatial and quantum mechanical overlap between the neutron wavefunction and…
Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet their rapid rise raises a key question:…
Machine learning models are increasingly used to predict material properties and accelerate atomistic simulations, but the reliability of their predictions depends on the representativeness of the training data. We present a scalable,…
It is essential that mesoscopic simulations of reactive systems reproduce the correct statistical distributions at thermodynamic equilibrium. By considering a compressible fluctuating hydrodynamics (FHD) simulation method of ideal gas…
We present a practical, ab initio time-dependent method using Hagedorn wavepackets to efficiently simulate single vibronic level (SVL) fluorescence spectra of polyatomic molecules from arbitrary initial vibrational levels. We apply the…
Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. While previous implementations have been limited to atomic monopole charge…
This paper presents a data-driven approach, referred to as Quantized Skeletal Learning (QSL), for generating skeletal mechanisms. The approach has two key components: (1) a weight vector that can be used to eliminate relatively unimportant…
Quantum computing offers a promising platform to address the computational challenges inherent in quantum chemistry, and particularly in valence bond (VB) methods, which are chemically appealing but suffer from high computational cost due…
Molecular chirality and electron spin are intricately intertwined via the fascinating phenomenon of chiral-induced spin selectivity (CISS), which has garnered considerable attention due to its extensive potential applications. A recent…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…