Jose L F Abascal
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Explore the profile of Jose L F Abascal including associated specialties, affiliations and a list of published articles.
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Articles
23
Citations
327
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Recent Articles
1.
Blazquez S, Abascal J, Lagerweij J, Habibi P, Dey P, Vlugt T, et al.
J Chem Theory Comput
. 2023 Jul;
19(16):5380-5393.
PMID: 37506381
In this work, we computed electrical conductivities under ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge = ±1 ) do not...
2.
Abascal J, Laird B, Noya E, Stebe K
J Chem Phys
. 2023 Jun;
158(22).
PMID: 37290082
No abstract available.
3.
Zeron I, Gonzalez M, Errani E, Vega C, Abascal J
J Chem Theory Comput
. 2021 Feb;
17(3):1715-1725.
PMID: 33533631
Many important processes affecting the earth's climate are determined by the physical properties of seawater. In addition, desalination of seawater is a significant source of drinking water for the human...
4.
Biddle J, Singh R, Sparano E, Ricci F, Gonzalez M, Valeriani C, et al.
J Chem Phys
. 2018 Feb;
148(6):069901.
PMID: 29448788
No abstract available.
5.
Biddle J, Singh R, Sparano E, Ricci F, Gonzalez M, Valeriani C, et al.
J Chem Phys
. 2017 Jan;
146(3):034502.
PMID: 28109212
One of the most promising frameworks for understanding the anomalies of cold and supercooled water postulates the existence of two competing, interconvertible local structures. If the non-ideality in the Gibbs...
6.
Menzl G, Gonzalez M, Geiger P, Caupin F, Abascal J, Valeriani C, et al.
Proc Natl Acad Sci U S A
. 2016 Nov;
113(48):13582-13587.
PMID: 27803329
Despite its relevance in biology and engineering, the molecular mechanism driving cavitation in water remains unknown. Using computer simulations, we investigate the structure and dynamics of vapor bubbles emerging from...
7.
Gonzalez M, Valeriani C, Caupin F, Abascal J
J Chem Phys
. 2016 Aug;
145(5):054505.
PMID: 27497563
The striking behavior of water has deserved it to be referred to as an "anomalous" liquid. The water anomalies are greatly amplified in metastable (supercooled and/or stretched) regions. This makes...
8.
Gonzalez M, Abascal J, Valeriani C, Bresme F
J Chem Phys
. 2015 Apr;
142(15):154903.
PMID: 25903906
In this work, we propose a methodology to compute bubble nucleation free energy barriers using trajectories generated via molecular dynamics simulations. We follow the bubble nucleation process by means of...
9.
Gonzalez M, Menzl G, Aragones J, Geiger P, Caupin F, Abascal J, et al.
J Chem Phys
. 2014 Nov;
141(18):18C511.
PMID: 25399176
The investigation of cavitation in metastable liquids with molecular simulations requires an appropriate definition of the volume of the vapour bubble forming within the metastable liquid phase. Commonly used approaches...
10.
Pallares G, El Mekki Azouzi M, Gonzalez M, Aragones J, Abascal J, Valeriani C, et al.
Proc Natl Acad Sci U S A
. 2014 May;
111(22):7936-41.
PMID: 24843177
Water anomalies still defy explanation. In the supercooled liquid, many quantities, for example heat capacity and isothermal compressibility κT, show a large increase. The question arises if these quantities diverge,...