Química Física y Analítica
Departamento
Universidad de Valladolid
Valladolid, EspañaPublicaciones en colaboración con investigadores/as de Universidad de Valladolid (64)
2021
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Mineral provenance of Roman lead objects from the Cinca River basin (Huesca, Spain)
Journal of Archaeological Science: Reports, Vol. 37
2016
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A local topological view of pressure-induced polymorphs in SiO2
9th congress on electronic structure: principles and applications (espa 2014)
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Chemical bonding under pressure
An Introduction to High-Pressure Science and Technology (CRC Press), pp. 131-157
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Pressure-induced changes in structural and dynamic properties of liquid Fe close to the melting line. An ab initio study
Journal of Physics Condensed Matter, Vol. 28, Núm. 7
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Structure and dynamics of high-pressure Na close to the melting line: An ab initio molecular dynamics study
Physical Review B, Vol. 94, Núm. 2
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Structure prediction at high pressures
An Introduction to High-Pressure Science and Technology (CRC Press), pp. 105-130
2015
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A novel crystalline SiCO compound
Physical Chemistry Chemical Physics, Vol. 17, Núm. 38, pp. 25055-25060
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Ab initio study of the structure and dynamics of bulk liquid Fe
Physical Review B - Condensed Matter and Materials Physics, Vol. 92, Núm. 13
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From ELF to compressibility in solids
International Journal of Molecular Sciences, Vol. 16, Núm. 4, pp. 8151-8167
2014
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Autoantibodies against MHC class I polypeptide-related sequence A are associated with increased risk of concomitant autoimmune diseases in celiac patients
BMC Medicine, Vol. 12, Núm. 1
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Halogen-abstraction reactions from chloromethane and bromomethane molecules by alkaline-earth monocations
Physical Chemistry Chemical Physics, Vol. 16, Núm. 30, pp. 16121-16136
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Modeling graphite under stress: Equations of state, vibrational modes, and interlayer friction
Physical Review B - Condensed Matter and Materials Physics, Vol. 90, Núm. 5
2013
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Kinetics studies of the reactions of main fourth-period monocations (Ga+, Ge+, As+, and Se+) with methyl fluoride
Journal of Physical Chemistry A, Vol. 117, Núm. 33, pp. 7742-7753
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Reactivity of first-row transition metal monocations (Sc+, Ti+, V+, Zn+) with methyl fluoride: A computational study
Journal of Physical Chemistry A, Vol. 117, Núm. 14, pp. 2932-2943
2011
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Ab initio benchmark calculations on Ca(II) complexes and assessment of density functional theory methodologies
Journal of Physical Chemistry A, Vol. 115, Núm. 41, pp. 11331-11343
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Revisiting genome wide association studies (GWAS) in coeliac disease: Replication study in Spanish population and expression analysis of candidate genes
Journal of Medical Genetics, Vol. 48, Núm. 7, pp. 493-496
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Theoretical study of the C-F bond activation in methyl fluoride by alkaline-earth metal monocations
Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 609-618
2009
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Gas-phase reaction between calcium monocation and fluoromethane: Analysis of the potential energy hypersurface and kinetics calculations
Journal of Chemical Physics, Vol. 131, Núm. 14
2008
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Activation of two C-H bonds of NHC N-methyl groups on triosmium and triruthenium carbonyl clusters
Dalton Transactions, pp. 1937-1942
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Monoligand Zn(II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologies
Journal of Chemical Theory and Computation, Vol. 4, Núm. 2, pp. 243-256