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William R Borrelli

Explore the profile of William R Borrelli including associated specialties, affiliations and a list of published articles. Areas
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Recent Articles
1.
Borrelli W, Liu X, Schwartz B
J Chem Theory Comput . 2024 Oct; 20(21):9571-9579. PMID: 39405461
Modeling the various properties of liquid water, particularly its reactivity, has been a longstanding challenge for simulation methods. Recently, simulations based on density functional theory (DFT) have come to the...
2.
Mei K, Borrelli W, Guardado Sandoval J, Schwartz B
J Phys Chem Lett . 2024 Sep; 15(38):9557-9565. PMID: 39265158
In the radiation chemistry of water, two hydrated electrons () can react to form H and OH. Experiments and simulations suggest that this reaction occurs through a mechanism involving colocalization...
3.
Liu H, Mei K, Borrelli W, Schwartz B
J Phys Chem B . 2024 Aug; 128(35):8557-8566. PMID: 39178349
Experiments show that the absorption spectrum of the hydrated electron () blue-shifts in electrolyte solutions compared with what is seen in pure water. This shift has been assigned to the...
4.
Borrelli W, Guardado Sandoval J, Mei K, Schwartz B
J Chem Theory Comput . 2024 Aug; PMID: 39110603
Even though single hydrated electrons ('s) are stable in liquid water, two hydrated electrons can bimolecularly react with water to create H and hydroxide: + + 2HO → H +...
5.
Borrelli W, Mei K, Park S, Schwartz B
J Phys Chem B . 2024 Feb; 128(10):2425-2431. PMID: 38422045
Different simulation models of the hydrated electron produce different solvation structures, but it has been challenging to determine which simulated solvation structure, if any, is the most comparable to experiment....
6.
Mei K, Borrelli W, Vong A, Schwartz B
J Phys Chem Lett . 2024 Jan; 15(4):903-911. PMID: 38241152
Decoherence is a fundamental phenomenon that occurs when an entangled quantum state interacts with its environment, leading to collapse of the wave function. The inevitability of decoherence provides one of...