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Browsing by Author Car, Roberto

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Showing results 41 to 60 of 65 < previous   next >
Publication DateArticle TitleAuthor(s)
21-Oct-2013On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressuresSantra, Biswajit; Klimeš, Jiří; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; et al
5-Feb-2013Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in waterSit, Patrick H.- L.; Car, Roberto; Cohen, Morrel H.; Selloni, Annabella
21-Dec-2016Performance of a nonempirical density functional on molecules and hydrogen-bonded complexesMo, Yuxiang; Tian, Guocai; Car, Roberto; Staroverov, Viktor N.; Scuseria, Gustavo E.; et al
9-Jun-2021Phase Diagram of a Deep Potential Water ModelZhang, Linfeng; Wang, Han; Car, Roberto; E, Weinan
Dec-2015The phase diagram of high-pressure superionic iceSun, Jiming; Clark, Bryan K.; Torquato, Salvatore; Car, Roberto
4-Aug-2022Phase diagram of the TIP4P/Ice water model by enhanced sampling simulationsBore, Sigbjørn L; Piaggi, Pablo M; Car, Roberto; Paesani, Francesco
27-May-2020Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulationsPiaggi, Pablo M; Car, Roberto
9-Apr-2021Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN FunctionalPiaggi, Pablo M; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G; Car, Roberto
21-Feb-2018Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2⁢MnAShi, Wujun; Muechler, Lukas; Manna, Kaustuv; Zhang, Yang; Koepernik, Klaus; et al
22-Feb-2021Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine LearningJia, Weile; Wang, Han; Chen, Mohan; Lu, Denghui; Lin, Lin; et al
17-Apr-2020Quantum ESPRESSO toward the exascaleGiannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro; Brunato, Davide; Car, Roberto; et al
8-Jan-2020Quantum momentum distribution and quantum entanglement in the deep tunneling regimeWu, Yantao; Car, Roberto
30-Apr-2020Raman spectrum and polarizability of liquid water from deep neural networksSommers, Grace M; Calegari Andrade, Marcos F; Zhang, Linfeng; Wang, Han; Car, Roberto
11-Jan-2019Reliable and practical computational description of molecular crystal polymorphsHoja, Johannes; Ko, Hsin-Yu; Neumann, Marcus; Car, Roberto; DiStasio, Robert; et al
1-Aug-2016Report on the sixth blind test of organic crystal structure prediction methodsReilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; et al
1-Oct-2012Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and iceKong, Lingzhu; Wu, Xifan; Car, Roberto
28-Aug-2018Root-growth of boron nitride nanotubes: experiments and ab initio simulationsSantra, Biswajit; Ko, Hsin-Yu; Yeh, Yao-Wen; Martelli, Fausto; Kaganovich, Igor; et al
2-Jul-2018Searching for crystal-ice domains in amorphous icesMartelli, Fausto; Giovambattista, Nicolas; Torquato, Salvatore; Car, Roberto
14-Jan-2012Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering dataFlammini, Davide; Pietropaolo, Antonino; Senesi, Roberto; Andreani, Carla; McBride, Fiona; et al
18-May-2018Thermal expansion in dispersion-bound molecular crystalsKo, Hsin-Yu; DiStasio, Robert A; Santra, Biswajit; Car, Roberto