Understanding and Tuning the Intrinsic Hydrophobicity of Rare-Earth Oxides: A DFT+U Study von Carchini, Giuliano, García-Melchor, Max, Łodziana, Zbigniew, López, Núria

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Hydrogen Underground Storage in Silica-Clay Shales: Experimental and Density Functional Theory Investigation von Al-Harbi, Alankaa, Al-Marri, Mohammed, Carchini, Giuliano, Saad, Mohammed, Hussein, Ibnelwaleed A

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Ab Initio Molecular Dynamics Investigation of CH4/CO2 Adsorption on Calcite: Improving the Enhanced Gas Recovery Process von Carchini, Giuliano, Al-Marri, Mohammed J, Hussein, Ibnelwaleed A, Aparicio, Santiago

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How Theoretical Simulations Can Address the Structure and Activity of Nanoparticles von Carchini, Giuliano, Almora-Barrios, Neyvis, Revilla-López, Guillem, Bellarosa, Luca, García-Muelas, Rodrigo, García-Melchor, Max, Pogodin, Sergey, Błoński, Piotr, López, Núria

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Influence of natural gas composition on adsorption in calcite Nanopores: A DFT study von Elbashier, Elkhansa, Hussein, Ibnelwaleed, Carchini, Giuliano, Kasha, Ahmed, Berdiyorov, Golibjon

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Hydrogen storage in gas reservoirs: A molecular modeling and experimental investigation von Carchini, Giuliano, Hamza, Ahmed, Hussein, Ibnelwaleed A., Saad, Mohammed, Mahmoud, Mohamed, Shawabkeh, Reyad, Aparicio, Santiago

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A theoretical study of gas adsorption on calcite for CO2 enhanced natural gas recovery von Carchini, Giuliano, Hussein, Ibnelwaleed, Al-Marri, Mohammed J., Shawabkeh, Reyad, Mahmoud, Mohamed, Aparicio, Santiago

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A theoretical study of gas adsorption on α-quartz (0 0 1) for CO2 enhanced natural gas recovery von Carchini, Giuliano, Hussein, Ibnelwaleed, Al-Marri, Mohammed J., Shawabkeh, Reyad, Mahmoud, Mohamed, Aparicio, Santiago

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On the properties of binary rutile MO2 compounds, M = Ir, Ru, Sn, and Ti: a DFT study von Novell-Leruth, Gerard, Carchini, Giuliano, López, Núria

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Adsorption of small mono- and poly-alcohols on rutile TiO sub(2): a density functional theory study von Carchini, Giuliano, Lopez, Nuria

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Adsorption of small mono- and poly-alcohols on rutile TiO2: a density functional theory study von Carchini, Giuliano, López, Núria

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Effect of strain on gas adsorption in tight gas carbonates: A DFT study von Elbashier, Elkhansa, Hussein, Ibnelwaleed, Carchini, Giuliano, Sakhaee Pour, Ahmad, Berdiyorov, Golibjon R.

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Molecular dynamics of CH 4 / CO 2 on calcite for enhancing gas recovery von Carchini, Giuliano, Al‐Marri, Mohammed J., Hussein, Ibnelwaleed, Shawabkeh, Reyad, Mahmoud, Mohamed, Aparicio, Santiago

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Effect of surface morphology on methane interaction with calcite: a DFT study von Onawole, Abdulmujeeb T, Hussein, Ibnelwaleed A, Carchini, Giuliano, Sakhaee-Pour, A, Berdiyorov, Golibjon R

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Costless Derivation of Dispersion Coefficients for Metal Surfaces von Almora-Barrios, Neyvis, Carchini, Giuliano, Błoński, Piotr, López, Núria

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Molecular dynamics of CH4/CO2 on calcite for enhancing gas recovery von Carchini, Giuliano, Al‐Marri, Mohammed J., Hussein, Ibnelwaleed, Shawabkeh, Reyad, Mahmoud, Mohamed, Aparicio, Santiago

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Ab Initio Molecular Dynamics Investigation of CH 4 /CO 2 Adsorption on Calcite: Improving the Enhanced Gas Recovery Process von Carchini, Giuliano, Al-Marri, Mohammed J., Hussein, Ibnelwaleed A., Aparicio, Santiago

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A First Principles Investigation of the Adsorption and Reactions of Polyfunctionalized Molecules on Oxides and Metals von Carchini, Giuliano

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Analysis of Infrared Spectra of β-Hairpin Peptides As Derived from Molecular Dynamics Simulations von Zanetti Polzi, Laura, Daidone, Isabella, Anselmi, Massimiliano, Carchini, Giuliano, Di Nola, Alfredo, Amadei, Andrea

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Molecular Simulations in Upstream Applications von Hussein Ibnelwaleed A, Mahmoud Mohamed

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