151 citations · 235 across the 12 of their papers we have counts for
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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…
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…
Attosecond Probing of Coherent Vibrational Dynamics in CBr
Jen-Hao Ou, Diptarka Hait, Patrick Rupprecht +3
A coherent vibrational wavepacket is launched and manipulated in the symmetric stretch (a) mode of CBr, by impulsive stimulated Raman scattering from non-resonant 400 nm la…
Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
Yuanheng Wang, Diptarka Hait, K. Grace Johnson +4
The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kerne…