化学物理
The suitability of a range of interatomic potentials for elemental tin was evaluated in order to identify an appropriate potential for modeling the stanene (2D tin) allotropes. Structural and mechanical properties of the flat (F),…
Carbonyl complexes of $d^6$ metals with an alpha-diimine ligand exhibit both emission and ligand-selective photodissociation from MLCT states. Studying this photodissociative mechanism is challenging for experimental approaches due to an…
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These…
We present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Moller-Plesset (MP2) perturbation theory. We compare our implementation to our recently reported…
Polaritonic states, which arise from strong coupling between light and matter, show great promise in modifying chemical reactivity. However, reproducible enhancement of chemical reactions with polaritons is challenging due to a lack of…
Colloidal two-dimensional lead chalcogenide nanocrystals represent an intriguing new class of materials that push the boundaries of quantum confinement by combining a crystal thickness down to the monolayer with confinement in the lateral…
We study exciton quantum transfer along a molecular chain whilst accounting for the effects of permanent dipoles that are induced by charge displacements in the molecular orbitals. These effects are typically neglected as they do not arise…
Recent evidence suggests that the multi charge-separation pathways can contribute to the photosynthetic performance. In this work, the influence of coupled-dipoles on the photosynthetic performance was investigated in a two-charge…
Revealing the role of quantum entanglement in charge-transport in the Photosystem II reaction center (PSII RC) is of great significance. In this work, we theoretically demonstrate that the robust quantum entanglement provides regulatory…
Normal mode analysis (NMA) provides a mathematical framework for exploring the intrinsic global dynamics of molecules through the definition of an energy function, where normal modes correspond to the eigenvectors of the Hessian matrix…
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule…
Photothermal reactions, involving both photochemical and thermal reaction-steps, are the most abundant sequences in photochemistry. The derivation of their rate-laws is standardized, but the integration of these rate-laws has not yet been…
The Poisson-Nernst-Planck (PNP) equations are fundamental for modeling ion transport in electrochemical systems, capturing the intricate interplay of concentration gradients, electric fields, and ion fluxes essential for applications such…
Recent results on the study of spontaneous and stimulated luminescence of solid nitrogen in the near-infrared NIR range are presented. Irradiation was performed with an electron beam of subthreshold energy in the dc mode. Three series of…
Instead of computing magneticallly induced (MI) current densities (CD) via the wave function and their quatum mechanical definition one can also use the differential form of the Amp\`ere-Maxwell law to obtain them from spatial derivatives…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd transfer error, which has previously been…
In this work, we report, for the first time, an implementation of fermionic auxiliary-field quantum Monte Carlo (AFQMC) using matrix product state (MPS) trial wavefunctions, dubbed MPS-AFQMC. Calculating overlaps between an MPS trial and…
We investigate the atmospheric oxidation of mercury Hg(0) by halogens, initiated by Br and I to yield Hg(I), and continued by I, Br, BrO, ClO, IO, NO2 and HO2 to yield Hg(II) or Hg(0), using computational methods with a focus on the…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on surfaces. Here we show that POT allows for the comprehensive experimental…