Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations von Ugliengo, P., Sodupe, M., Musso, F., Bush, I. J., Orlando, R., Dovesi, R.

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Revisiting the reactivity between HCO and CH3 on interstellar grain surfaces von Enrique-Romero, J, Álvarez-Barcia, S, Kolb, F J, Rimola, A, Ceccarelli, C, Balucani, N, Meisner, J, Ugliengo, P, Lamberts, T, Kästner, J

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Seeds Of Life In Space (SOLIS): The Organic Composition Diversity at 300–1000 au Scale in Solar-type Star-forming Regions von Ceccarelli, C., Caselli, P., Fontani, F., Neri, R., López-Sepulcre, A., Codella, C., Feng, S., Jiménez-Serra, I., Lefloch, B., Pineda, J. E., Vastel, C., Alves, F., Bachiller, R., Balucani, N., Bianchi, E., Bizzocchi, L., Bottinelli, S., Caux, E., Chacón-Tanarro, A., Choudhury, R., Coutens, A., Dulieu, F., Favre, C., Hily-Blant, P., Holdship, J., Kahane, C., Al-Edhari, A. Jaber, Laas, J., Ospina, J., Oya, Y., Podio, L., Pon, A., Punanova, A., Quenard, D., Rimola, A., Sakai, N., Sims, I. R., Spezzano, S., Taquet, V., Testi, L., Theulé, P., Ugliengo, P., Vasyunin, A. I., Viti, S., Wiesenfeld, L., Yamamoto, S.

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Acetaldehyde binding energies: a coupled experimental and theoretical study von Ferrero, S, Grieco, F, Ibrahim Mohamed, A-S, Dulieu, F, Rimola, A, Ceccarelli, C, Nervi, C, Minissale, M, Ugliengo, P

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Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsteri... von De La Pierre, M., Orlando, R., Maschio, L., Doll, K., Ugliengo, P., Dovesi, R.

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Elastic and Vibrational Properties of α- and β‑PbO von Canepa, P, Ugliengo, P, Alfredsson, M

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Does Fe(2+) in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations von Navarro-Ruiz, J, Ugliengo, P, Sodupe, M, Rimola, A

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Effects of metastability on hydrogen sorption in fluorine substituted hydrides von Pinatel, E.R., Corno, M., Ugliengo, P., Baricco, M.

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ALMA chemical survey of disk-outflow sources in Taurus (ALMA-DOT) von Codella, C, Podio, L, Garufi, A, Perrero, J, Ugliengo, P, Fedele, D, Favre, C, Bianchi, E, Ceccarelli, C, Mercimek, S, Bacciotti, F, Rygl, K L J, Testi, L

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Silanol-Related and Unspecific Adsorption of Molecular Ammonia on Highly Dehydrated Silica von Armandi, M, Bolis, V, Bonelli, B, Otero Areán, C, Ugliengo, P, Garrone, E

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Seeds of Life in Space (SOLIS) von Taquet, V, Codella, C, De Simone, M, López-Sepulcre, A, Pineda, J E, Segura-Cox, D, Ceccarelli, C, Caselli, P, Gusdorf, A, Persson, M V, Alves, F, Caux, E, Favre, C, Fontani, F, Neri, R, Oya, Y, Sakai, N, Vastel, C, Yamamoto, S, Bachiller, R, Balucani, N, Bianchi, E, Bizzocchi, L, Chacón-Tanarro, A, Dulieu, F, Enrique-Romero, J, Feng, S, Holdship, J, Lefloch, B, A. Jaber Al-Edhari, Jiménez-Serra, I, Kahane, C, Lattanzi, V, Ospina-Zamudio, J, Podio, L, Punanova, A, Rimola, A, Sims, I R, Spezzano, S, Testi, L, Theulé, P, Ugliengo, P, Vasyunin, A I, Vazart, F, Viti, S, Witzel, A

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Seeds of Life in Space (SOLIS) von Favre, C, Vastel, C, Jimenez-Serra, I, Quénard, D, Caselli, P, Ceccarelli, C, Chacón-Tanarro, A, Fontani, F, Holdship, J, Oya, Y, Punanova, A, Sakai, N, Spezzano, S, Yamamoto, S, Neri, R, López-Sepulcre, A, Alves, F, Bachiller, R, Balucani, N, Bianchi, E, Bizzocchi, L, Codella, C, Caux, E, De Simone, M, Romero, J Enrique, Dulieu, F, Feng, S, A. Jaber Al-Edhari, Lefloch, B, Ospina-Zamudio, J, Pineda, J, Podio, L, Rimola, A, Segura-Cox, D, Sims, I R, Taquet, V, Testi, L, Theulé, P, Ugliengo, P, Vasyunin, A I, Vazart, F, Viti, S, Witzel, A

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Are dispersive forces relevant for CO adsorption on the MgO(0 0 1) surface? von Ugliengo, P., Damin, A.

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Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites von Bonelli, B, Civalleri, B, Fubini, B, Ugliengo, P, Areán, C. Otero, Garrone, E

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Cation Selectivity in Alkali-Exchanged Chabazite:  An ab Initio Periodic Study von Civalleri, B, Ferrari, A. M, Llunell, M, Orlando, R, Mérawa, M, Ugliengo, P

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Seeds of Life in Space (SOLIS) von Fontani, F., Ceccarelli, C., Favre, C., Caselli, P., Neri, R., Sims, I. R., Kahane, C., Alves, F. O., Balucani, N., Bianchi, E., Caux, E., Jaber Al-Edhari, A., Lopez-Sepulcre, A., Pineda, J. E., Bachiller, R., Bizzocchi, L., Bottinelli, S., Chacon-Tanarro, A., Choudhury, R., Codella, C., Coutens, A., Dulieu, F., Feng, S., Rimola, A., Hily-Blant, P., Holdship, J., Jimenez-Serra, I., Laas, J., Lefloch, B., Oya, Y., Podio, L., Pon, A., Punanova, A., Quenard, D., Sakai, N., Spezzano, S., Taquet, V., Testi, L., Theulé, P., Ugliengo, P., Vastel, C., Vasyunin, A. I., Viti, S., Yamamoto, S., Wiesenfeld, L.

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Seeds of Life in Space (SOLIS) von Codella, C., Ceccarelli, C., Caselli, P., Balucani, N., Barone, V., Fontani, F., Lefloch, B., Podio, L., Viti, S., Feng, S., Bachiller, R., Bianchi, E., Dulieu, F., Jiménez-Serra, I., Holdship, J., Neri, R., Pineda, J. E., Pon, A., Sims, I., Spezzano, S., Vasyunin, A. I., Alves, F., Bizzocchi, L., Bottinelli, S., Caux, E., Chacón-Tanarro, A., Choudhury, R., Coutens, A., Favre, C., Hily-Blant, P., Kahane, C., Jaber Al-Edhari, A., Laas, J., López-Sepulcre, A., Ospina, J., Oya, Y., Punanova, A., Puzzarini, C., Quenard, D., Rimola, A., Sakai, N., Skouteris, D., Taquet, V., Testi, L., Theulé, P., Ugliengo, P., Vastel, C., Vazart, F., Wiesenfeld, L., Yamamoto, S.

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Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment von Sauer, J, Ugliengo, P, Garrone, E, Saunders, V. R

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Is the peptide bond formation activated by Cu(2+) interactions? Insights from density functional calculations von Rimola, A, Rodríguez-Santiago, L, Ugliengo, P, Sodupe, M

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Is the Peptide Bond Formation Activated by Cu2+ Interactions? Insights from Density Functional Calculations von Rimola, A, Rodríguez-Santiago, L, Ugliengo, P, Sodupe, M

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