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physics.comp-ph2019★ 40 cited
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients
Christopher J. Stein, John M. Herbert, Martin Head-Gordon
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure m…
physics.comp-ph2018
Optimization of highly excited matrix product states with an application to vibrational spectroscopy
Alberto Baiardi, Christopher J. Stein, Vincenzo Barone +1
Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions an…