化学物理
The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF)…
During the dielectric breakdown process of thin solid-state nanopores, the application of high voltages may cause the formation of multi-nanopores on one chip, which number and sizes are important for their applications. Here, simulations…
The behavior of many complex systems, from nanostructured materials to animal colonies, is governed by local transitions that, while involving a restricted number of interacting units, may generate collective cascade phenomena. Tracking…
Previously, it was predicted that the parity-violating energy difference (PVED) between enantiomers and the molecular electron chirality (MEC), which is the integrated value of the electron chirality density over the entire molecule are…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
The neutralization process of an ion particle on a surface is key issue of the plasma-wall interaction (PWI). We investigated helium (He) ion injection onto a tungsten surface using time-dependent density functional theory (TDDFT)…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Bipolar nanopores, with asymmetric charge distributions, can induce significant ionic current rectification (ICR) at ultra-short lengths, finding potential applications in nanofluidic devices, energy conversion, and other related fields.…
Understanding the molecular-level structure and dynamics of ice surfaces is crucial for deciphering several chemical, physical, and atmospheric processes. Vibrational sum-frequency generation (SFG) spectroscopy is the most prominent tool…
Rovibrational energies, wave functions, and Raman transition moments are reported for the lowest-energy states of the H$_3^+$ molecular ion including the magnetic couplings of the proton spins and molecular rotation in the presence of a…
Ionic current rectification (ICR) of charged conical nanopores has various applications in fields including nanofluidics, bio-sensing, and energy conversion, whose function is closely related to the dynamic response of nanopores. The…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
When deploying a spectrometer in an adverse environment, such as during a typical ODNP experiment or experiments that require low-volume low-field measurements, a clear and modern protocol for characterizing and quantifying the absolute…
Understanding the binding dynamics of liquid molecules is of fundamental importance in physical and life sciences. However, nanoscale fast dynamics pose great challenges for experimental characterization. Conventionally, the binding…
To further improve Lithium-ion batteries (LiBs), a profound understanding of complex battery processes is crucial. Physical models offer understanding but are difficult to validate and parameterize. Therefore, automated machine-learning…
Artificial intelligence is revolutionizing computational chemistry, bringing unprecedented innovation and efficiency to the field. To further advance research and expedite progress, we introduce the Quantum Open Organic Molecular (QO2Mol)…
Training interatomic potentials for spin-polarized systems continues to be a difficult task for the molecular modeling community. In this note, a proof-of-concept, random initial spin committee approach is proposed for obtaining the ground…
For over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are often computationally inefficient for complex…
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(1): 109-121]. This paper outlines the improved modularity…