Understanding noble gas incorporation in mantle minerals: an atomistic study
Lora, Alfredo, Patron, Paola, Elena, Alin M., Allan, Neil L., Pinilla, Carlos
Published in Scientific reports (12.06.2024)
Published in Scientific reports (12.06.2024)
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Journal Article
Kinetic Monte Carlo modeling of oxide thin film growth
Purton, John A., Elena, Alin M., Teobaldi, Gilberto
Published in The Journal of chemical physics (07.06.2022)
Published in The Journal of chemical physics (07.06.2022)
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Journal Article
Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble
Scivetti, Ivan, Sen, Kakali, Elena, Alin M, Todorov, Ilian
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.09.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.09.2020)
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Journal Article
Experimental and Modeling Studies of Local and Nanoscale para-Cresol Behavior: A Comparison of Classical Force Fields
Morton, Katie S. C., Elena, Alin M., Armstrong, Jeff, O’Malley, Alexander J.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.04.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.04.2023)
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Journal Article
Controlling nanocluster growth through nanoconfinement: the effect of the number and nature of metal-organic framework functionalities
King, James, Lin, Zhipeng, Zanca, Federica, Luo, Hui, Zhang, Linda, Cullen, Patrick, Danaie, Mohsen, Hirscher, Michael, Meloni, Simone, Elena, Alin M, Szilágyi, Petra Á
Published in Physical chemistry chemical physics : PCCP (02.10.2024)
Published in Physical chemistry chemical physics : PCCP (02.10.2024)
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Journal Article
Interactive molecular dynamics in virtual reality for modelling materials and catalysts
Crossley-Lewis, Joe, Dunn, Josh, Buda, Corneliu, Sunley, Glenn J., Elena, Alin M., Todorov, Ilian T., Yong, Chin W., Glowacki, David R., Mulholland, Adrian J., Allan, Neil L.
Published in Journal of molecular graphics & modelling (01.12.2023)
Published in Journal of molecular graphics & modelling (01.12.2023)
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Journal Article
Fast dynamics and high effective dimensionality of liquid fluidity
Cockrell, Cillian, Dicks, Oliver, Todorov, Ilian T, Elena, Alin M, Trachenko, Kostya
Published in arXiv.org (04.09.2023)
Published in arXiv.org (04.09.2023)
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Journal Article
A foundation model for atomistic materials chemistry
Batatia, Ilyes, Benner, Philipp, Chiang, Yuan, Elena, Alin M, Kovács, Dávid P, Riebesell, Janosh, Advincula, Xavier R, Asta, Mark, Avaylon, Matthew, Baldwin, William J, Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Blau, Samuel M, Cărare, Vlad, Darby, James P, De, Sandip, Della Pia, Flaviano, Deringer, Volker L, Elijošius, Rokas, El-Machachi, Zakariya, Falcioni, Fabio, Fako, Edvin, Ferrari, Andrea C, Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E. A, Grey, Clare P, Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H, Hermansson, Kersti, Holm, Christian, Jaafar, Jad, Hofmann, Stephan, Jakob, Konstantin S, Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D, Karimitari, Nima, Kermode, James R, Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C, Kuryla, Domantas, Liepuoniute, Guoda, Margraf, Johannes T, Magdău, Ioan-Bogdan, Michaelides, Angelos, Moore, J. Harry, Naik, Aakash A, Niblett, Samuel P, Norwood, Sam Walton, O'Neill, Niamh, Ortner, Christoph, Persson, Kristin A, Reuter, Karsten, Rosen, Andrew S, Schaaf, Lars L, Schran, Christoph, Shi, Benjamin X, Sivonxay, Eric, Stenczel, Tamás K, Svahn, Viktor, Sutton, Christopher, Swinburne, Thomas D, Tilly, Jules, van der Oord, Cas, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C, Zills, Fabian, Csányi, Gábor
Year of Publication 29.12.2023
Year of Publication 29.12.2023
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Journal Article
The CECAM Electronic Structure Library and the modular software development paradigm
Oliveira, Micael J T, Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, de Gironcoli, Stefano, Elena, Alin M, Garcia, Alberto, Garcia-Suarez, Victor M, Genovese, Luigi, Huhn, William P, Huhs, Georg, Kokott, Sebastian, Kucukbenli, Emine, Larsen, Ask H, Lazzaro, Alfio, Lebedeva, Irina V, Li, Yingzhou, Lopez-Duran, David, Lopez-Tarifa, Pablo, Luders, Martin, Marques, Miguel A L, Minar, Jan, Mohr, Stephan, Mostofi, Arash A, O'Cais, Alan, Payne, Mike C, Ruh, Thomas, Smith, Daniel G A, Soler, Jose M, Strubbe, David A, Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Victor Wen-zhe Yu
Published in arXiv.org (24.06.2020)
Published in arXiv.org (24.06.2020)
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Journal Article
A foundation model for atomistic materials chemistry
Ilyes Batatia, Benner, Philipp, Chiang, Yuan, Elena, Alin M, Kovács, Dávid P, Riebesell, Janosh, Advincula, Xavier R, Asta, Mark, Avaylon, Matthew, Baldwin, William J, Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Blau, Samuel M, Cărare, Vlad, Darby, James P, De, Sandip, Flaviano Della Pia, Deringer, Volker L, Rokas Elijošius, El-Machachi, Zakariya, Falcioni, Fabio, Fako, Edvin, Ferrari, Andrea C, Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E A, Grey, Clare P, Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H, Hermansson, Kersti, Holm, Christian, Jaafar, Jad, Hofmann, Stephan, Jakob, Konstantin S, Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D, Karimitari, Nima, Kermode, James R, Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C, Kuryla, Domantas, Liepuoniute, Guoda, Margraf, Johannes T, Ioan-Bogdan Magdău, Michaelides, Angelos, Moore, J Harry, Naik, Aakash A, Niblett, Samuel P, Sam Walton Norwood, O'Neill, Niamh, Ortner, Christoph, Persson, Kristin A, Reuter, Karsten, Rosen, Andrew S, Schaaf, Lars L, Schran, Christoph, Shi, Benjamin X, Sivonxay, Eric, Stenczel, Tamás K, Svahn, Viktor, Sutton, Christopher, Swinburne, Thomas D, Tilly, Jules, Cas van der Oord, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C, Zills, Fabian, Csányi, Gábor
Published in arXiv.org (01.03.2024)
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Published in arXiv.org (01.03.2024)
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