Publications
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Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr. Computer Physics Communications. 219:11-19.
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2017. Activated desorption at heterogeneous interfaces and long-time kinetics of hydrocarbon recovery from nanoporous media. Nature Communications. 7:ArticleNumber11890.
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2016. Adsorption of carbon dioxide, methane, and their mixtures in porous carbons: effect of surface chemistry, water content, and pore disorder. Langmuir. 29(10):3328–3338.
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2013. Adsorption of carbon dioxide-methane mixtures in porous carbons: effect of surface chemistry. Adsorption-Journal fo the International Adsorption Society. 20:453-463.
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2014. Adsorption-induced deformation of microporous materials: coal swelling induced by co2–ch4 competitive adsorption. Langmuir. 28:2659–2670.
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2011. Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates. Journal of Chemical Physics. 140(5):ArticleNumber:054515.
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2014. An artificial primitive mimic of the Gramicidin-A channel. Nature Communications. 5
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2014. Assessing Polarizability Models for the Simulation of Low-Frequency Raman Spectra of Benzene. The Journal of Physical Chemistry B. 119(29):9345-9358.
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2015. Atomic-scale modelling of elastic and failure properties of clays. Molecular Physics. 112(9-10):1294-1305.
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2014. Atomistic and mesoscale simulation of sodium and potassium adsorption in cement paste. The Journal of Chemical Physics. 14963(7):074705.
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2018. Bilirubin oxidase-based silica macrocellular robust catalyst for on line dyes degradation. Enzyme and Microbial Technology. 120:77-83.
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2019. Bitumen@SiO2 core-shell particles green synthesis towards flowable powdered bitumen and their binder applications. Colloids and Surfaces A: Physicochemical and Engineering Aspects. 570:531-543.
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2019. Bottom-up model of adsorption and transport in multiscale porous media.. Phys Rev E Stat Nonlin Soft Matter Phys. 91(3):ArticleNumber:032133.
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2015. Bulk Photodriven CO2 Conversion through TiO2@Si(HIPE) Monolithic Macrocellular Foams. Advanced Functional Materials. 3:1807767.
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2019. Bulk Photodriven CO2 Conversion through TiO2@Si(HIPE) Monolithic Macrocellular Foams. Advanced Functional Materials. 3:1807767.
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2019. Capturing material toughness by molecular simulation: accounting for large yielding effects and limits. International Journal of Fracture. 194(2):149-167.
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2015. Casimir-Polder force between anisotropic nanoparticles and gently curved surfaces. Physical Review D. 92(2)
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2015. Casimir-Polder interaction for gently curved surfaces. Physical Review D. 90
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2014. Is cement a glassy material? Euro-C Conference. COMPUTATIONAL MODELLING OF CONCRETE STRUCTURES, VOL 1:169-176.
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2015. Is cement a glassy material? Euro-C Conference. COMPUTATIONAL MODELLING OF CONCRETE STRUCTURES, VOL 1:169-176.
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2015. Cohesive strength of iron ore granules. EPJ Web of Conferences. 140(10141146):ArticleNumber08020.
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2017. Combinatorial molecular optimization of cement hydrates. Nat Commun. 5:ArticleNumber:4960.
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2014. Combinatorial molecular optimization of cement hydrates. Nat Commun. 5:ArticleNumber:4960.
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2014. Combinatorial molecular optimization of cement hydrates. Nat Commun. 5:ArticleNumber:4960.
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2014. Combinatorial molecular optimization of cement hydrates. Nat Commun. 5:ArticleNumber:4960.
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