Chemical Physics
We present a computational investigation of the parity-violating (PV) contributions to the vibrational transitions and nuclear magnetic resonance shieldings of helical osmocene. A number of promising transitions within the spectral window…
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…
A complex of platinum and the tetra-coordinate chelating ligand, R,R'-6,6'-dimethyl-N,N'-bis(2'-pyridine-carboxamide)-1-cyclohexane (Me-BPCH) is investigated as a potential candidate for measurement of parity violation (PV) in chiral…
We predict an anomalous thermally activated superradiance in molecular aggregates within polaritonic environments. In contrast to free space, the collective emission is enhanced when either the exciton-phonon coupling or the temperature…
In this study, we unveil an eccentric superradiance phenomenon in molecular aggregates coupled to surface plasmon polaritons. Through the quantization of electromagnetic fields in media, we demonstrate that superradiance can be…
We extend the CCSDTQ implementation in CFOUR to UHF and ROHF references and demonstrate its efficiency. We apply it to basis set convergence of post-CCSDT(Q) corrections for the W4-08 thermochemical dataset. Convergence of…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
The emergence of biomolecular homochirality requires both an initial symmetry-breaking event and a mechanism to amplify and preserve a chiral imbalance. Magnetic minerals have been shown to function as chiral agents through the…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
Recent experiments have shown contradictory effects of strong light-matter coupling on exciton-exciton annihilation (EEA) in organic molecular systems. In this work, we perform numerical simulations of polariton dynamics and reveal the role…
We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the ADM treats a single defect embedded in the true…
Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning. Traditionally, these two phenomena can be…
Low-valent Group 13 fragments can serve as neutral two-electron L-type metalloligands to transition-metal (TM) centers, enabling heterometallic M-TM platforms with bonding and reactivity patterns distinct from classical CO, phosphine, and…
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from electronic excitations at fixed nuclear…
Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally capture static correlation in…
The $GW$ approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accuracy-cost balance. However, its accuracy is the result of a fortuitous…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
The Bethe-Salpeter equation (BSE) formalism, combined with the $GW$ approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting optical excitations in molecules. In this…
We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the \textsc{quest} database. This database includes 1489 \emph{aug}-cc-pVTZ VTEs (731 singlets, 233 doublets,…
Water-in-Salt-Electrolytes (WiSEs) are an exciting class of concentrated electrolytes finding applications in energy storage devices because of their expanded electrochemical stability window, good conductivity and cation transference…