Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

Lin, L. C ; Lee, K ; Gagliardi, L ; Neaton, J. B ; Smit, B

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CO2 Adsorption in Fe-2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

Borycz, J ; Lin, L. C ; Bloch, E. D ; Kim, J ; Dzubak, A. L ; Maurice, R ; Semrouni, D ; Lee, K ; Smit, B ; Gagliardi, L

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General-purpose parallel computing in a high-energy physics experiment at CERN, High-Performance Computing and Networking

Apostolakis, J ; Bertolotto, L. M ; Bruschini, C. E ; Calafiura, P ; Gagliardi, F ; Metcalf, M ; Norton, A ; Panzer-Steindel, B ; Peach, K. J

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Design of a Metal-Organic Framework with Enhanced Back Bonding for Separation of N-2 and CH4

Lee, K ; Isley, W. C ; Dzubak, A. L ; Verma, P ; Stoneburner, S. J ; Lin, L. C ; Howe, J. D ; Bloch, E. D ; Reed, D. A ; Hudson, M. R ; Brown, C. M ; Long, J. R ; Neaton, J. B ; Smit, B ; Cramer, C. J ; Truhlar, D. G ; Gagliardi, L

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Status of Europe’s contribution to the ITER EC system

Albajar, F ; Aiello, G ; Alberti, S ; Arnold, F ; Avramidis, K ; Bader, M ; Batista, R ; Bertizzolo, R ; Bonicelli, T ; Braunmueller, F ; Brescan, C ; Bruschi, A ; von Burg, B ; Camino, K ; Carannante, G ; Casarin, V ; Castillo, A ; Cauvard, F ; Cavalieri, C ; Cavinato, M ; Chavan, R ; Chelis, J ; Cismondi, F ; Combescure, D ; Darbos, C ; Farina, D ; Fasel, D ; Figini, L ; Gagliardi, M ; Gandini, F ; Gantenbein, G ; Gassmann, T ; Gessner, R ; Goodman, T P ; Gracia, V ; Grossetti, G ; Heemskerk, C ; Henderson, M ; Hermann, V ; Hogge, J P ; Illy, S ; Ioannidis, Z ; Jelonnek, J ; Jin, J ; Kasparek, W ; Koning, J ; Krause, A S ; Landis, J D ; Latsas, G ; Li, F ; Mazzocchi, F ; Meier, A ; Moro, A ; Nousiainen, R ; Purohit, D ; Nowak, S ; Omori, T ; van Oosterhout, J ; Pacheco, J ; Pagonakis, I ; Platania, P ; Poli, E ; Preis, A K ; Ronden, D ; Rozier, Y ; Rzesnicki, T ; Saibene, G ; Sanchez, F ; Sartori, F ; Sauter, O ; Scherer, T ; Schlatter, C ; Schreck, S ; Serikov, A ; Siravo, U ; Sozzi, C ; Spaeh, P ; Spichiger, A ; Strauss, D ; Takahashi, K ; Thumm, M ; Tigelis, I ; Vaccaro, A ; Vomvoridis, J ; Tran, M Q ; Weinhorst, B

EDP Sciences

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