化学物理
We present a theoretical model to investigate the dynamics and spectroscopic properties of a plexciton system consisting of a molecular exciton coupled to a single short-lived plasmonic mode. The exciton is described as a two-level system…
In this work, we systematically investigate the impact of ambient noise intensity on the rate modifications of ground-state chemical reactions in an optical cavity under vibrational strong-coupling conditions. To achieve this, we utilize a…
Accurate rovibrational molecular models are employed to gain insight in high-resolution into the collective effects and intermolecular processes arising when molecules in the gas phase are interacting with a resonant infrared (IR) radiation…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
Chemical equilibrium is fully characterized by thermodynamics, while the rates of chemical reactions can be calculated for ideal solutions by using mass-action equations. The evaluation of the rates of reactions in a non-ideal system is…
Cyclopentadiene (c-C5H6) is a cyclic pure hydrocarbon that was already detected astronomically towards the prototypical dark cloud TMC-1 (Cernicharo et al. 2021, Astron. Astrophys. 649, L15). However, accurate predictions of its rotational…
The removal of microplastics and oil from oil-water emulsions presents significant challenges in membrane technology due to issues with low permeability, rejection rates, and membrane fouling. This study focuses on enhancing nanofibrous…
Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed…
Training accurate machine learning potentials requires electronic structure data comprehensively covering the configurational space of the system of interest. As the construction of this data is computationally demanding, many schemes for…
This article presents a comprehensive computational investigation into chalcogen bonding interactions, focusing specifically on elucidating the role of subvalence (n$-$1)d and (n$-$1)sp correlation. The incorporation of inner-shell (n$-$1)d…
The deep problems caused from the limitations of theoretical framework itself can only be clarified by extending and reconstructing of the theoretical framework, we extend classical theoretical framework of thermodynamics, break through the…
Hydrogen transport in the anode of a proton-exchange membrane fuel cell (PEMFC) has been studied with a modulation technique relating the hydrogen flow-rate $(\tilde{Q}_{H2})$ and the faradaic current $(\tilde{I})$, called…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…
Tunnel ionization (TI) underlies many important ultrafast processes, such as high-harmonic generation and strong-field ionization. Among the existing theories for TI, many-electron weak-field asymptotic theory (ME-WFAT) is by design capable…
A novel gas-phase molecular scattering study is reported for O$_{2}\negthinspace^{-}$ colliding with CO$_{2}$ for impact energies ranging from 50 to 950 eV. The absolute total electron detachment, relative total and partial ionization cross…
Analytical low-current and numerical high--current models for the impedance of a hydrogen--fed anode of an anode--supported button SOFC are developed. The models use the dusty gas transport model for the binary H$_2$--H$_2$O mixture. We…
Seniority-zero wavefunctions describe bond-breaking processes qualitatively. As eigenvectors of a model Hamiltonian, Richardson-Gaudin states provide a clear physical picture and allow for systematic improvement via standard single…
A computational study of I-BODIPY (2-ethyl-4,4-difluoro-6,7-diiodo-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene) was conducted to investigate its photophysical properties as a potential triplet photosensitizer for singlet oxygen generation.…
The best available line list of OH [Brooke et al. (2016)] contains the high-quality line frequencies, yet the line intensities need refinement because the model function used to interpolate the RKR potential and to extrapolate it into the…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…