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Rosendo Valero

University of Minnesota
University of Coimbra

40

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2445

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Artificial-intelligence-driven discovery of catalyst “genes” with application to CO2 activation on semiconductor oxides

2021
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Quantum equilibration of the double-proton transfer in a model system Porphine

2020 Physical Chemistry Chemical Physics
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Properties of Single Oxygen Vacancies on a Realistic (TiO2)84 Nanoparticle: A Challenge for Density Functionals

2018 Journal of Physical Chemistry C
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An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations

2017 Journal of Physical Chemistry C
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Performance of the G0W0 Method in Predicting the Electronic Gap of TiO2 Nanoparticles

2017 Journal of Chemical Theory and Computation
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An inelastic neutron scattering study of dietary phenolic acids

2014 Physical Chemistry Chemical Physics
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Polymorphism in Cisplatin Anticancer Drug

2013 Journal of Physical Chemistry B
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Guanine: A Combined Study Using Vibrational Spectroscopy and Theoretical Methods

2012 Spectroscopy
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Photochemistry in a dense manifold of electronic states: photodissociation of CH2ClBr.

2012 Journal of Chemical Physics
- Rosendo Valero
- Donald G. Truhlar
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Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines.

2012 Journal of Chemical Theory and Computation
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