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20182020
most citedQMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

290 citations · 502 across the 5 of their papers we have counts for

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physics.chem-ph2019

Diels-Alder Reactions in Water are Determined by Microsolvation

Luis Ruiz Pestana, Hongxia Hao, Teresa Head-Gordon

Nanoconfined aqueous environments and the recent advent of accelerated chemistry in microdroplets are increasingly being investigated for catalysis. The mechanisms underlying the e…

physics.chem-ph2018★ 32 cited

Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods

Hongxia Hao, James Shee, Shiv Upadhyay +3

Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called…