Water at the Interface Between Defective Graphene and Cu or Pt (111) Surface

Autor: Perilli, D, Ferrighi, L, Selli, D, Di Valentin, C

The presence of defects in the graphenic layers deposited on metal surfaces modifies the nature of the interaction. Unsaturated carbon atoms, due to vacancies in the lattice, form strong organometallic bonds with surface metal atoms that highly enhan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______1299::31ef1557bf17d9ceca369df358dd8ebb
http://hdl.handle.net/10281/263418

Interfaces: Modeling and computational strategies

Autor: Selli, D, Fazio, G., Ferrighi, L, Perilli, D, Seifert, G, Di Valentin, C

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______1299::7088ca66c6e47ad62e7329e85bbc0b54
http://hdl.handle.net/10281/218534

Gauge-origin independent magnetizabilities of solvated molecules using the Polarizable Continuum Model (PCM)

Autor: Ferrighi, L, Marchesan, D, Ruud, K, Frediani, L, Coriani, Sonia

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::61d1c1dfe01bdf640735a297dc941d88
https://hdl.handle.net/11368/1692099

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project

Autor: Hummelshøj, Jens Strabo, Landis, David, Voss, Johannes, Jiang, Tao, Tekin, Adem, Bork, Nicolai Christian, Duak, M., Mortensen, J.J., Adamska, L., Andersin, J., Baran, J.D., Barmparis, G.D., Bell, F., Bezanilla, A.L., Bjork, J., Björketun, Mårten, Bleken, F., Buchter, F., Bürkle, M., Burton, P.D., Buus, B.B., Calborean, A., Calle-Vallejo, F., Casolo, S., Chandler, Bert, Chi, D.H., Czekaj, I., Datta, Suvra, Datye, A., Delariva, A., Despoja, V., Dobrin, Sergey, Engelund, Mads, Ferrighi, L., Frondelius, P., Fu, Q., Fuentes, A., Fürst, Joachim Alexander, García-Fuente, A., Gavnholt, Jeppe, Goeke, R., Gudmundsdottir, S., Hammond, K.D., Hansen, H.A., Hibbitts, D., Hobi, E., Howalt, Jakob Geelmuyden, Hruby, Sarah, Huth, A., Isaeva, L., Jelic, J., Jensen, I.J.T., Kacprzak, K.A., Kelkkanen, A., Kelsey, D., Kesanakurthi, D.S., Kleis, Jesper, Klüpfel, P.J., Konstantinov, I., Korytar, R., Koskinen, P., Krishna, C., Kunkes, E., Larsen, A.H., Lastra, J.M.G., Lin, H., Lopez-Acevedo, O., Mantega, M., Martínez, J.I., Mesa, I.N., Mowbray, Duncan, Mrdal, J.S.G., Natanzon, Y., Nistor, A., Olsen, T., Park, H., Pedroza, L.S., Petzold, Vivien Gabriele, Plaisance, C., Rasmussen, J.A., Ren, H., Rizzi, M., Ronco, A.S., Rostgaard, Carsten, Saadi, Souheil, Salguero, L.A., Santos, E.J.G., Schoenhalz, A.L., Shen, Juan, Smedemand, M., Stausholm-Møller, O.J., Stibius, M., Strange, Mikkel, Su, Hai-Yan, Temel, Burcin, Toftelund, Anja, Tripkovic, Vladimir, Vanin, Marco, Viswanathan, V., Vojvodic, Aleksandra, Wang, S., Wellendorff, J., Thygesen, K.S., Rossmeisl, Jan, Bligaard, Thomas, Jacobsen, K.W., Nørskov, Jens Kehlet, Vegge, Tejs, Rasmussen, Jakob Arendt

Publikováno v: Hummelshøj, J S, Landis, D, Voss, J, Jiang, T, Tekin, A, Bork, N C, Dulak, M, Mortensen, J J, Adamska, L, Andersin, J, Baran, J D, Barmparis, G D, Bell, F, Benzanilla, A L, Bjork, J, Björketun, M, Bleken, F, Buchter, F, Bürkle, M, Burton, P D, Buus, B B, Calborean, A, Casolo, S, Chandler, B, Chi, D H, Czekaj, I, Datta, S, Datye, A, DeLaRiva, A, Despoja, V, Dobrin, S, Engelund, M, Ferrighi, L, Frondelius, P, Fu, Q, Fuentes, A, Fürst, J A, Garcia-Fuente, A, Gavnholt, J, Goeke, R, Gudmundsdottir, S, Hammond, K D, Hansen, H A, Hibbitts, D, Howalt, J G, Hruby, S L, Huth, A, Isaeva, L, Jelic, J, Jensen, I J T, Junior, E H, Kacprzak, K A, Kelkkanen, K A, Kelsey, D, Kesanakurthi, D S, Kleis, J, Klüpfel, P J, Konstantinov, I, Korytar, R, Koskinen, P, Ande, C K, Kunkes, E, Larsen, A H, Lastra, J M G, Lin, H, Lopez-Acevedo, O, Mantega, M, Martinez, J I, Mesa, I N, Mowbray, D, Mýrdal, J S G, Natanzon, Y, Nistor, A, Olsen, T, Park, H, Pedroza, L S, Petzold, V G, Plaisance, C, Rasmussen, J A, Ren, H, Rizzi, M, Ronco, A S, Rostgaard, C, Saadi, S, Salguero, L A, Santos, E J G, Schoenhalz, A L, Shen, J, Smedemand, M, Stausholm-Møller, O J, Jensen, M O S, Strange, M, Su, H B, Temel, B, Toftelund, A, Tripkovic, V, Calle Vallejo, F, Vanin, M, Viswanathan, V, Vojvodic, A, Wang, S, Pedersen, J W, Thygesen, K S, Rossmeisl, J, Bligaard, T, Jacobsen, K W, Nørskov, J K & Vegge, T 2009, ' Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project ', Journal of Chemical Physics, vol. 131, no. 1, pp. 014101 . https://doi.org/10.1063/1.3148892
Santos, E 2009, ' Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project ' Journal of Chemical Physics . DOI: 10.1063/1.3148892
Hummelshøj, J S, Landis, D, Voss, J, Jiang, T, Tekin, A, Bork, N C, Duak, M, Mortensen, J J, Adamska, L, Andersin, J, Baran, J D, Barmparis, G D, Bell, F, Bezanilla, A L, Bjork, J, Björketun, M, Bleken, F, Buchter, F, Bürkle, M, Burton, P D, Buus, B B, Calborean, A, Calle-Vallejo, F, Casolo, S, Chandler, B, Chi, D H, Czekaj, I, Datta, S, Datye, A, Delariva, A, Despoja, V, Dobrin, S, Engelund, M, Ferrighi, L, Frondelius, P, Fu, Q, Fuentes, A, Fürst, J A, García-Fuente, A, Gavnholt, J, Goeke, R, Gudmundsdottir, S, Hammond, K D, Hansen, H A, Hibbitts, D, Hobi, E, Howalt, J G, Hruby, S, Huth, A, Isaeva, L, Jelic, J, Jensen, I J T, Kacprzak, K A, Kelkkanen, A, Kelsey, D, Kesanakurthi, D S, Kleis, J, Klüpfel, P J, Konstantinov, I, Korytar, R, Koskinen, P, Krishna, C, Kunkes, E, Larsen, A H, Lastra, J M G, Lin, H, Lopez-Acevedo, O, Mantega, M, Martínez, J I, Mesa, I N, Mowbray, D, Mrdal, J S G, Natanzon, Y, Nistor, A, Olsen, T, Park, H, Pedroza, L S, Petzold, V G, Plaisance, C, Rasmussen, J A, Ren, H, Rizzi, M, Ronco, A S, Rostgaard, C, Saadi, S, Salguero, L A, Santos, E J G, Schoenhalz, A L, Shen, J, Smedemand, M, Stausholm-Møller, O J, Stibius, M, Strange, M, Su, H-Y, Temel, B, Toftelund, A, Tripkovic, V, Vanin, M, Viswanathan, V, Vojvodic, A, Wang, S, Wellendorff, J, Thygesen, K S, Rossmeisl, J, Bligaard, T, Jacobsen, K W, Nørskov, J K, Vegge, T & Rasmussen, J A 2009, ' Density functional theory based screening of ternary alkali-transition metal borohydrides : A computational material design project ', Journal of Chemical Physics, vol. 131, no. 1 . https://doi.org/10.1063/1.3148892

We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K M1; and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c775108b05582856d9fd8c5cdcd2000
https://pubmed.ncbi.nlm.nih.gov/19586090

Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters

Autor: Coriani, S., Baranowska, A., Ferrighi, L., Forzato, C., Marchesan, D., Nitti, P., Pitacco, G., Rizzo, A., Ruud, K.

Publikováno v: Chirality (N.Y., N.Y. Print) 18 (2006): 357–369.
info:cnr-pdr/source/autori:Coriani, S.; Baranowska, A.; Ferrighi, L.; Forzato, C.; Marchesan, D.; Nitti, P.; Pitacco, G.; Rizzo, A.; Ruud, K./titolo:Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters/doi:/rivista:Chirality (N.Y., N.Y. Print)/anno:2006/pagina_da:357/pagina_a:369/intervallo_pagine:357–369/volume:18

A computational investigation of the optical rotatory power of cis and trans 2-methyl-5-oxo-tetrahydro-3-furancarboxylic acids and the corresponding methyl and ethyl esters is presented. Solvent effects on both the conformational space and the rotato

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=cnr_________::99bf26a3b5744f9c27280b35a383bba1
http://www.cnr.it/prodotto/i/39007