Saturation of electrical resistivity of solid iron at Earth’s core conditions

por Pozzo, Monica, Alfè, Dario
Publicado 2016

Nanoscale π–π stacked molecules are bound by collective charge fluctuations

por Hermann, Jan, Alfè, Dario, Tkatchenko, Alexandre
Publicado 2017

Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

por Anzellini, Simone, Alfé, Dario, Pozzo, Monica, Errandonea, Daniel
Publicado 2021

Structure of magnesium selenate enneahydrate, MgSeO(4)·9H(2)O, from 5 to 250 K using neutron time-of-flight Laue diffraction

por Fortes, A. Dominic, Alfè, Dario, Hernández, Eduardo R., Gutmann, Matthias J.
Publicado 2015

Fast and accurate quantum Monte Carlo for molecular crystals

por Zen, Andrea, Brandenburg, Jan Gerit, Klimeš, Jiří, Tkatchenko, Alexandre, Alfè, Dario, Michaelides, Angelos
Publicado 2018

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

por Wan, Shunzhou, Bhati, Agastya P., Wade, Alexander D., Alfè, Dario, Coveney, Peter V.
Publicado 2021

Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate

por Fortes, A. Dominic, Wood, Ian G., Alfè, Dario, Hernández, Eduardo R., Gutmann, Matthias J., Sparkes, Hazel A.
Publicado 2014

Toward Accurate Adsorption Energetics on Clay Surfaces

por Zen, Andrea, Roch, Loïc M., Cox, Stephen J., Hu, Xiao Liang, Sorella, Sandro, Alfè, Dario, Michaelides, Angelos
Publicado 2016

Unusual reversibility in molecular break-up of PAHs: the case of pentacene dehydrogenation on Ir(111)

por Curcio, Davide, Sierda, Emil, Pozzo, Monica, Bignardi, Luca, Sbuelz, Luca, Lacovig, Paolo, Lizzit, Silvano, Alfè, Dario, Baraldi, Alessandro
Publicado 2020

Correction: Unusual reversibility in molecular break-up of PAHs: the case of pentacene dehydrogenation on Ir(111)

por Curcio, Davide, Sierda, Emil, Pozzo, Monica, Bignardi, Luca, Sbuelz, Luca, Lacovig, Paolo, Lizzit, Silvano, Alfè, Dario, Baraldi, Alessandro
Publicado 2021

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

por Tsatsoulis, Theodoros, Hummel, Felix, Usvyat, Denis, Schütz, Martin, Booth, George H., Binnie, Simon S., Gillan, Michael J., Alfè, Dario, Michaelides, Angelos, Grüneis, Andreas
Publicado 2017

Atomic Undercoordination in Ag Islands on Ru(0001) Grown via Size-Selected Cluster Deposition: An Experimental and Theoretical High-Resolution Core-Level Photoemission Study

por Sbuelz, Luca, Loi, Federico, Pozzo, Monica, Bignardi, Luca, Nicolini, Eugenio, Lacovig, Paolo, Tosi, Ezequiel, Lizzit, Silvano, Kartouzian, Aras, Heiz, Ueli, Alfé, Dario, Baraldi, Alessandro
Publicado 2021

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M(2)(dobdc) Metal–Organic Frameworks

por Vlaisavljevich, Bess, Huck, Johanna, Hulvey, Zeric, Lee, Kyuho, Mason, Jarad A., Neaton, Jeffrey B., Long, Jeffrey R., Brown, Craig M., Alfè, Dario, Michaelides, Angelos, Smit, Berend
Publicado 2017

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

por Bhati, Agastya P, Wan, Shunzhou, Alfè, Dario, Clyde, Austin R, Bode, Mathis, Tan, Li, Titov, Mikhail, Merzky, Andre, Turilli, Matteo, Jha, Shantenu, Highfield, Roger R, Rocchia, Walter, Scafuri, Nicola, Succi, Sauro, Kranzlmüller, Dieter, Mathias, Gerald, Wifling, David, Donon, Yann, Di Meglio, Alberto, Vallecorsa, Sofia, Ma, Heng, Trifan, Anda, Ramanathan, Arvind, Brettin, Tom, Partin, Alexander, Xia, Fangfang, Duan, Xiaotan, Stevens, Rick, Coveney, Peter V
Publicado 2021

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

por Bhati, Agastya P., Wan, Shunzhou, Alfè, Dario, Clyde, Austin R., Bode, Mathis, Tan, Li, Titov, Mikhail, Merzky, Andre, Turilli, Matteo, Jha, Shantenu, Highfield, Roger R., Rocchia, Walter, Scafuri, Nicola, Succi, Sauro, Kranzlmüller, Dieter, Mathias, Gerald, Wifling, David, Donon, Yann, Di Meglio, Alberto, Vallecorsa, Sofia, Ma, Heng, Trifan, Anda, Ramanathan, Arvind, Brettin, Tom, Partin, Alexander, Xia, Fangfang, Duan, Xiaotan, Stevens, Rick, Coveney, Peter V.
Publicado 2021