Chemical Physics
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…
This work establishes a protocol to study via Molecular Dynamics simulation the degradation of Per-and Polyfluoroalkyl Substances (PFAS) in water by hydroxyl radical. To achieve this, molecular dynamics simulations are carried out, using…
In this work, we introduce several approximations of the Iterative Stockholder Analysis (ISA) method based on exponential basis functions. These approximations are categorized into linear and non-linear models, referred to as LISA and NLIS,…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
We construct a new noncovalent benchmark dataset 3BXB that combines halogen-bonded bimolecular complexes from the SH250 dataset [Kriz and Rezac, Phys. Chem. Chem. Phys. 2022, 24, 14794] with a third interacting partner, either H$_2$O or…
We present a reduced-cost equation-of-motion coupled-cluster method for excited states, built on a new state-specific frozen natural orbital (SS-FNO) framework. This approach enables systematic and controllable truncation of the virtual…
In pulsed dynamic nuclear polarization (DNP), enhancement of the polarization of bulk nuclei requires the repeated application of a microwave pulse sequence. So far, analysis of a one-time transfer of electron spin polarization to a…
The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally…
Chiral systems exhibit unique properties traditionally linked to their asymmetric spatial arrangement. Recently, multiple laser pulses were shown to induce purely electronic chiral states without altering the nuclear configuration. Here, we…
The ongoing energy crisis has underscored the urgent need for energy-efficient materials with high energy utilization efficiency, prompting a surge in research into organic compounds due to their environmental compatibility, cost-effective…
Conducting polymer dendrite (CPD) morphogenesis is an electrochemical process that unlocks the potential to implement in materio evolving intelligence in electrical systems: As an electronic device experiences transient voltages in an…
The development of ammonia-methane (NH3-CH4) combustion as a hydrogen-carrier energy source faces major challenges such as significant NOx emissions, hindering its practical implementation. This paper examines how ethanol (C2H6O) and…
Identifying transition states (TSs), the high-energy configurations that molecules pass through during chemical reactions, is essential for understanding and designing chemical processes. However, accurately and efficiently identifying…
Crystal structure prediction (CSP) is a useful tool in pharmaceutical development for identifying and assessing risks associated with polymorphism, yet widespread adoption has been hindered by high computational costs and the need for both…
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…
The hierarchical triple-helix structure of collagen type I, Col I, is essential for extracellular matrix support and integrity. However, current reconstruction strategies face challenges such as chain mismatch, preventing proper fibril…
Most current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recently developed the Latent Ewald Summation (LES) method, which…
Currently, the pre-treatment for membrane filtration systems is receiving more attention that can be remove large particles and debris or enhance permeation flux. In this study, commercial nylon 6 fabric is modified via hydrolysis amidation…
A total organic aqueous redox flow battery (RFB) employing methyl viologen (MV) electrolyte and 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl (4-HO-TEMPO) is tested and characterized under microfluidic conditions. The absence of physical…
We present efficient and reliable molecular dynamics simulations of the photodissociation of dichloromethane followed by Coulomb explosion. These simulations are performed by calculating trajectories on accurate potential energy surfaces of…