Research
Research
Research
Research
453+ open-access research outputs.
Surface hopping (SH) methods are typically employed to simulate ultrafast nonadiabatic processes, but long timescales often remain beyond their reach. To address this, accelerated SH scheme mitigate t…
Light-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set of photophysical and …
The coupling between propagating surface plasmon polaritons (SPPs) in Au nanostructures and the exciton transitions of cyanine dye J-aggregates has been examined using leakage radiation microscopy. Re…
Nonlinear Four-wave mixing processes are a powerful technique to unravel ultrafast dynamics in solid-state systems. Here, we employ attosecond four-wave mixing spectroscopy with one extreme ultraviole…
In this work, we access the performance of RI-CC2 for ultrafast internal conversion using pyrazine as a benchmark system. We implement analytical gradients and nonadiabatic coupling vectors for RI-CC2…
The ultrafast nonlinear optical response of molecular ensembles is fundamentally altered under strong light-matter coupling. To rigorously isolate the genuine many-body contributions, an exact time-do…
Quantitative spectroscopic detection of dibromomethane, CH$_2$Br$_2$, for environmental monitoring, workplace safety, and exoplanetary studies is limited by the lack of accurate absorption cross-secti…
Machine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In these applications, ass…
The inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Existing inversion formulations are often expressed in …
Molecular orientation techniques are becoming available in the study of elementary chemical processes, in order to highlight those structural and dynamical properties that would be concealed by random…
Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure meth…
We define and calculate the triplet-pair population of the $2^1A_g$ dark state in polyenes, as predicted by the $\pi$-electron Pariser-Parr-Pople (PPP) model, for chains of 8 to 14 C-atoms and Coulomb…
Collective light-matter systems host an extensive manifold of dark states whose role in the emergence of thermodynamic behavior remains poorly understood, especially in the presence of disorder and st…
Covalent organic frameworks (COFs) are promising photocatalysts for solar hydrogen production, yet the most electronically favorable linkages, imines, hydrolyze rapidly in water, creating a stability-…
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-a…
Harnessing strong light-matter interactions to control chemical reactions in confined electromagnetic fields offers a promising route toward deepening our understanding of chemical dynamics at the col…
The attraction term in an equation of state for gases, $-a c^2$, proposed by Rankine in 1854, is generally related to the London dispersion force via the equation for the second virial coefficient, $B…
Flavins are the chromophores in several blue-light-sensitive photoreceptor proteins and act as redox cofactors in many enzymes relevant for biological processes. Despite their biological relevance and…
The emergence of artificial intelligence (AI) accelerators like NVIDIA Tensor Cores offers new opportunities to speed up tensor-heavy scientific computations. However, applying them to quantum chemist…
The rates of exciton transfer within dyads of perylene diimide and terrylene diimide connected by oligophenylene bridge units have been shown to deviate significantly from those of F\"{o}rster's reson…
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