化学物理
Diffuse atomic orbital basis sets have proven to be essential to obtain accurate interaction energies, especially in regard to non-covalent interactions. However, they also have a detrimental impact on the sparsity of the one-particle…
Electronic coherences can be leveraged to control molecular dynamics, but such control is limited by ultrafast decoherence driven by coupling between electronic excitations and molecular vibrations. With the goal of understanding and…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
Geopolymers are an emerging class of binding materials used in sustainable cements, concretes, and composites. However, despite growing research, the lack of standardised processes and stability analyses for formulating activator solutions…
The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation (LDA), one of the most successful approximations in DFT. In this work, we extend the concept of UEG by…
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interactions. Accurate modeling of ESA is indeed often required to…
We consider the dynamics of interacting quantum and classical systems in the Heisenberg representation. Unlike the usual construction in standard quantum mechanics, mixed quantum-classical systems involve the interplay of unitary operators…
Homonuclear spin-polarized alkali-metal trimers in their lowest-lying electronic state are investigated theoretically. Their equilibrium geometries and binding energies are determined with the state-of-the-art quantum chemical methods at…
Unsupervised machine learning has recently gained much attention in the field of molecular dynamics (MD). Particularly, dimensionality reduction techniques have been regularly employed to analyze large volumes of high-dimensional MD data to…
Forming new hybrid quasiparticles by strong light-matter coupling is a promising tool for tailoring photophysics and photochemistry of molecules. Thus, the ultrafast dynamics of polaritons formed upon strong light-matter coupling has been…
Photoelectron circular dichroism (PECD) is a method whereby randomly oriented chiral molecules are irradiated by circularly-polarized light, photoionizing electrons, which are measured in a momentum-resolved manner. This scheme permits…
The use of chemical warfare agents (CWAs) in modern warfare cannot be disregarded due to their ease of use and potential for large-scale incapacitation. An effective countermeasure involves the physical adsorption of these agents,…
This work reports the efficient degradation and mineralization of benzophenone-4 (BP-4), a widely used UV filter associated with endocrine-disrupting effects, via the electro-Fenton process. Key operating parameters including pH, current…
The electro-Fenton (EF) process using a boron-doped diamond (BDD) anode and a carbon cloth air-diffusion cathode was optimized for efficient fipronil degradation. The system achieved high H2O2 electrogeneration with close to 80% current…
This article examines the effect of individual and combined uncertainties in thermodynamic models on the performance of simulated, steady-state Pareto-optimized Dividing Wall Columns. It is a follow-up of the previous work analogously…
A real-space, real-time time-dependent density functional theory (RT-TDDFT) with Ehrenfest dynamics is used to simulate intermolecular Coulombic decay (ICD) processes following the ionization of an inner-valence electron. The approach has…
We present the first experimental determination of room-temperature N2 pressure broadening, speed dependent broadening, and pressure shift coefficients of the three lowest rotational lines of HCN. The experimental results served to assess…
VTX is an open-source molecular visualization software designed to overcome the scaling limitations of existing real-time molecular visualization software when handling massive molecular datasets. VTX employs a meshless molecular graphics…
Predicting thermodynamic properties of mixtures is a cornerstone of chemical engineering, yet conventional group-contribution (GC) methods like modified UNIFAC (Dortmund) remain limited by incomplete tables of pair-interaction parameters.…
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of…