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First principles multielectron mixed quantum/classical simulations in the condensed phase. II. The charge-transfer-to-solvent states of sodium anions in liquid tetrahydrofuran.The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF).Simulating the formation of sodium:electron tight-contact pairs: watching the solvation of atoms in liquids one molecule at a time.Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence.A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory.Moving solvated electrons with light: nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF).First principles multielectron mixed quantum/classical simulations in the condensed phase. I. An efficient Fourier-grid method for solving the many-electron problem.Watching Na atoms solvate into (Na+,e-) contact pairs: untangling the ultrafast charge-transfer-to-solvent dynamics of Na- in tetrahydrofuran (THF).The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.Projections of quantum observables onto classical degrees of freedom in mixed quantum-classical simulations: understanding linear response failure for the photoexcited hydrated electronComment on "An electron-water pseudopotential for condensed phase simulation" [J. Chem. Phys. 86, 3462 (1987)]Message-passing neural networks for high-throughput polymer screening
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description
researcher ORCID ID=0000-0002-2928-9835
@en
wetenschapper
@nl
name
Ross E Larsen
@en
Ross E Larsen
@nl
type
label
Ross E Larsen
@en
Ross E Larsen
@nl
prefLabel
Ross E Larsen
@en
Ross E Larsen
@nl
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0000-0002-2928-9835