Research
Research
Research
Research
23+ open-access research outputs.
Accurate and fast treatment of electron-electron interactions remains a central challenge in electronic structure theory because post-Hartree-Fock methods often suffered from the computational cost fo…
An implementation of stochastic resolution of identity (sRI) approximation to CC2 oscillator strengths as well as ground state analytical gradients is presented. The essential 4-index electron repulsi…
For the interpretation of spectra of magnetic stellar objects such as magnetic white dwarfs (WDs) highly accurate quantum chemical predictions for atoms and molecules in finite magnetic field are requ…
Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously excited. These concurrently generated states are called "satellites" (or shake-up transitions) as they appear…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e15…
We reexamine $\Delta$CCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau determinants. This…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~…
Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range $\mathrm{erfc}(\mu r)/r$ approximation are explored. It is demonstrated that the results c…
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion integrals (ERIs) and th…
In large-scale quantum-chemical calculations the electron-repulsion integral (ERI) tensor rapidly becomes the bottleneck in terms of memory and disk space. When an external finite magnetic field is em…
We derive distance-dependent estimators for two-center and three-center electron repulsion integrals over a short-range Coulomb potential, $\textrm{erfc}(\omega r_{12})/r_{12}$. These estimators are m…
Strategies for machine-learning(ML)-accelerated discovery that are general across materials composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition…
Many modern semiempirical molecular orbital models are built on the neglect of diatomic differential overlap (NDDO) approximation. An in-depth understanding of this approximation is therefore indispen…
A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index 2-electron electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are then applied to M\o l…
CH3NH3PbI3-based solar cells were characterized with electron beam-induced current (EBIC), and compared to CH3NH3PbI3-xClx ones. A spatial map of charge separation efficiency in working cells shows p-…
Lake Erie is a large lake straddling the border of the USA and Canada that has become increasingly eutrophic in recent years. Eutrophication is particularly focused in the shallow western basin. The w…
Polyethylene passive sampling was performed to quantify gaseous and freely dissolved polychlorinated biphenyls (PCBs) in the air and water of Lakes Erie and Ontario during 2011-2012. In view of differ…
1-Methyl-4-phenyl-2,3-dihydropyridinium (MPDP+), a metabolic product of the nigrostriatal toxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), has been shown to generate superoxide radicals duri…
Physicochemical parameters that influence gas chromatographic separation are numerous. Consequently, isotope labelling, because it modifies physicochemical properties, can induce isotopic effects on r…
Striatal neurochemistry and motor activity were assessed in cats treated with 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) and killed either when symptomatic for a Parkinson-like motor disorder…
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