Facultad de Química
Centro
Instituto de Química Física Rocasolano
Madrid, EspañaPublicaciones en colaboración con investigadoras/es de Instituto de Química Física Rocasolano (29)
2022
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Author Correction: Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition (Nature Communications, (2018), 9, 1, (4796), 10.1038/s41467-018-07075-3)
Nature Communications
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Crystallization and phase separation in PEDOT:PSS/PEO blend thin films: Influence on mechanical and electrical properties at the nanoscale
Polymer, Vol. 262
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Generation of multiple triplet states in an orthogonal bodipy dimer: a breakthrough spectroscopic and theoretical approach
Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 10, pp. 5929-5938
2021
2020
2019
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Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, y = Cl, Br, and I): Molecules of interest in the Earth's atmosphere
Physical Chemistry Chemical Physics, Vol. 21, Núm. 1, pp. 455-467
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Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process
Journal of the American Chemical Society, Vol. 141, Núm. 22, pp. 8698-8702
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Laterally-resolved mechanical and tribological properties of laser-structured polymer nanocomposites
Polymer, Vol. 168, pp. 178-184
2018
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Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition
Nature Communications, Vol. 9, Núm. 1
2015
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Nonextensive thermodynamic functions in the Schrödinger-Gibbs ensemble
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 91, Núm. 2
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Predicting stabilizing mutations in proteins using Poisson-Boltzmann based models: Study of unfolded state ensemble models and development of a successful binary classifier based on residue interaction energies
Physical Chemistry Chemical Physics, Vol. 17, Núm. 46, pp. 31044-31054
2014
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A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations
Journal of Computational Chemistry, Vol. 35, Núm. 6, pp. 427-444
2013
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Design, synthesis, and functional evaluation of leukocyte function associated antigen-1 antagonists in early and late stages of cancer development
Journal of Medicinal Chemistry, Vol. 56, Núm. 3, pp. 735-747
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Determination of the surface structure of CeO2(111) by low-energy electron diffraction
Journal of Chemical Physics, Vol. 139, Núm. 11
2012
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Ehrenfest dynamics is purity non-preserving: A necessary ingredient for decoherence
Journal of Chemical Physics, Vol. 137, Núm. 5
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Excited states of the green fluorescent protein chromophore: Performance of ab initio and semi-empirical methods
Physica Status Solidi (B) Basic Research, Vol. 249, Núm. 2, pp. 392-400
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Linearly scaling direct method for accurately inverting sparse banded matrices
Journal of Physics A: Mathematical and Theoretical, Vol. 45, Núm. 6
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Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small molecules
Journal of Chemical Physics, Vol. 137, Núm. 22
2011
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An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints
PLoS ONE, Vol. 6, Núm. 9
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Editorial - Constraints: From physical principles to molecular simulations and beyond
European Physical Journal: Special Topics