699 citations · 708 across the 5 of their papers we have counts for
Showing 2020Show all
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physics.chem-ph2020★ 699 cited
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
physics.chem-ph2020
Stereo-specific internally entangled roaming mechanism in the reaction of unstable B5 cluster with H
Takehiro Yonehara, Takahito Nakajima, Hikaru Kobayashi +2
A new type of, called stereo-specific entangled, roaming mechanism is presented in the reaction of structurally unstable B5 cluster with the hydrogen atom, by using the direct ab i…