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Pablo Lopez Tarifa

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Related publications (9)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

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Related publications (9)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

Charge migration and charge transfer in molecular systems

Ursula Röthlisberger, Majed Chergui, Jacques-Edouard Moser, Joël Teuscher, Andrea Cannizzo, Christopher Alexander Arrell, Natalie Renuka Banerji, Elisa Liberatore, Pablo Lopez Tarifa

The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of res ...

2017

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Ursula Röthlisberger, Martin Peter Bircher, Pablo Lopez Tarifa

The Minnesota family of exchange-correlation (xc) functionals are among the most popular, accurate, and abundantly used functionals available to date. However, their use in plane-wave based first-principles MD has been limited by their sparse availability. ...

2019

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Ursula Röthlisberger, Ivano Tavernelli, Pablo Lopez Tarifa

We use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing ele ...

2014