Kristopher Keipert

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of <i>cis-</i>Stilbene in ππ* States

Yu Harabuchi, Kristopher Keipert, Federico Zahariev et al. · The Journal of Physical Chemistry A · 2014 · 93 citations

Engineering, Dynamics Simulations, Spin Systems +21

Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between ³B₁ and ¹A₁ States of GeH₂

Dmitry A. Fedorov, Spencer R. Pruitt, Kristopher Keipert et al. · The Journal of Physical Chemistry A · 2016 · 60 citations

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Madushanka Manathunga, Chi Jin, Vinícius Wilian D. Cruzeiro et al. · Journal of Chemical Theory and Computation · 2021 · 39 citations

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads

Dario Alfè, Yadu Babuji, Agastya P. Bhati et al. · UCL Discovery (University College London) · 2021 · 28 citations · Full text

Engineering, Hit Identification, Assessing Better Leads +30

Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems

Kristopher Keipert, Gaurav Mitra, Vaibhav Sunriyal et al. · Journal of Chemical Theory and Computation · 2015 · 27 citations

Heterogeneous Computing, Engineering, Benchmark Computations +20