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List of works by Ross E Larsen

A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory.

scientific article published in August 2006

A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF).

scientific article

Comment on "An electron-water pseudopotential for condensed phase simulation" [J. Chem. Phys. 86, 3462 (1987)]

scientific article published on 01 July 2009

First principles multielectron mixed quantum/classical simulations in the condensed phase. I. An efficient Fourier-grid method for solving the many-electron problem.

scientific article

First principles multielectron mixed quantum/classical simulations in the condensed phase. II. The charge-transfer-to-solvent states of sodium anions in liquid tetrahydrofuran.

scientific article published in April 2010

Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence.

scientific article published in December 2005

Message-passing neural networks for high-throughput polymer screening

scientific article published on 01 June 2019

Moving solvated electrons with light: nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF).

scientific article

Projections of quantum observables onto classical degrees of freedom in mixed quantum-classical simulations: understanding linear response failure for the photoexcited hydrated electron

scientific article published on 27 September 2006

Simulating the formation of sodium:electron tight-contact pairs: watching the solvation of atoms in liquids one molecule at a time.

scientific article published on 23 March 2011

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.

scientific article

The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.

scientific article published on 27 May 2007

Watching Na atoms solvate into (Na+,e-) contact pairs: untangling the ultrafast charge-transfer-to-solvent dynamics of Na- in tetrahydrofuran (THF).

scientific article published on 25 May 2007

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