Showing results 36 to 55 of 65
< previous
next >
| Publication Date | Article Title | Author(s) |
| 13-May-2022 | Many-body effects in the X-ray absorption spectra of liquid water | Tang, Fujie; Li, Zhenglu; Zhang, Chunyi; Louie, Steven G; Car, Roberto; et al |
| 2-Feb-2017 | Migration of a carbon adatom on a charged single-walled carbon nanotube | Han, Longtao; Krstic, Predrag; Kaganovich, Igor; Car, Roberto |
| 3-Nov-2020 | Monte Carlo Renormalization Group for Classical Lattice Models with Quenched Disorder | Wu, Yantao; Car, Roberto |
| 15-Dec-2014 | Möbius molecules and fragile Mott insulators | Muechler, Lukas; Maciejko, Joseph; Neupert, Titus; Car, Roberto |
| 10-Oct-2018 | Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid | Gebauer, Ralph; Cohen, Morrel H; Car, Roberto |
| 21-Oct-2013 | On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures | Santra, Biswajit; Klimeš, Jiří; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; et al |
| 5-Feb-2013 | Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water | Sit, Patrick H.- L.; Car, Roberto; Cohen, Morrel H.; Selloni, Annabella |
| 21-Dec-2016 | Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes | Mo, Yuxiang; Tian, Guocai; Car, Roberto; Staroverov, Viktor N.; Scuseria, Gustavo E.; et al |
| 9-Jun-2021 | Phase Diagram of a Deep Potential Water Model | Zhang, Linfeng; Wang, Han; Car, Roberto; E, Weinan |
| Dec-2015 | The phase diagram of high-pressure superionic ice | Sun, Jiming; Clark, Bryan K.; Torquato, Salvatore; Car, Roberto |
| 4-Aug-2022 | Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations | Bore, Sigbjørn L; Piaggi, Pablo M; Car, Roberto; Paesani, Francesco |
| 27-May-2020 | Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations | Piaggi, Pablo M; Car, Roberto |
| 9-Apr-2021 | Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional | Piaggi, Pablo M; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G; Car, Roberto |
| 21-Feb-2018 | Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnA | Shi, Wujun; Muechler, Lukas; Manna, Kaustuv; Zhang, Yang; Koepernik, Klaus; et al |
| 22-Feb-2021 | Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning | Jia, Weile; Wang, Han; Chen, Mohan; Lu, Denghui; Lin, Lin; et al |
| 17-Apr-2020 | Quantum ESPRESSO toward the exascale | Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro; Brunato, Davide; Car, Roberto; et al |
| 8-Jan-2020 | Quantum momentum distribution and quantum entanglement in the deep tunneling regime | Wu, Yantao; Car, Roberto |
| 30-Apr-2020 | Raman spectrum and polarizability of liquid water from deep neural networks | Sommers, Grace M; Calegari Andrade, Marcos F; Zhang, Linfeng; Wang, Han; Car, Roberto |
| 11-Jan-2019 | Reliable and practical computational description of molecular crystal polymorphs | Hoja, Johannes; Ko, Hsin-Yu; Neumann, Marcus; Car, Roberto; DiStasio, Robert; et al |
| 1-Aug-2016 | Report on the sixth blind test of organic crystal structure prediction methods | Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; et al |
