312 citations · 2.5k across the 39 of their papers we have counts for
37 papers
Near Chemical Accuracy From Size-Consistent Padé Resummed Møller-Plesset Perturbation Theory
Kyle Bystrom, Timothy C. Berkelbach, Diptarka Hait
Padé resummation of the correlation energy from Møller-Plesset (MP) perturbation theory is not size-consistent and is therefore seldom used. We present an orbital-based Padé resumm…
Elucidating Norrish Type-I reactive pathways by ultrafast X-ray absorption spectroscopy
Martin Graßl, Pablo Unzueta, Andreas E. Hillers-Bendtsen +20
Norrish type I reactions selectively cleave carbon-carbon bonds directly adjacent to carbonyl groups. Despite their broad use in combination with aromatic carbonyls for additive ma…
Visible Imaging of Incoherent 1200-nm Light via Triplet--Triplet Annihilation Upconversion
Pournima Narayanan, Rabeeya Hamid, Linda Pucurimay +13
Upconversion of low-energy photons to higher-energy photons provides an opportunity to surpass traditional limitations in fields such as 3D printing, photovoltaics, and photocataly…
Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
Diptarka Hait, Jan D. Estrada Pabón, Martin Stöhr +1
Efficient and reliable identification and optimization of transition state structures is a longstanding challenge in computational chemistry. Popular chain-of-states methods requir…
Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
Richard Kang, Leonardo A. Cunha, Diptarka Hait +1
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as…
Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
Yuanheng Wang, Diptarka Hait, Pablo A. Unzueta +2
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficul…