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Publication DateArticle TitleAuthor(s)
19-Nov-2020Observation of [VCu1–Ini2+VCu1–] Defect Triplets in Cu-Deficient CuInS2Frick, Jessica J; Cheng, Guangming; Kushwaha, Satya; Yao, Nan; Wagner, Sigurd; et al
3-Nov-2020Monte Carlo Renormalization Group for Classical Lattice Models with Quenched DisorderWu, Yantao; Car, Roberto
27-Oct-2020Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer SimulationsAndreani, Carla; Romanelli, Giovanni; Parmentier, Alexandra; Senesi, Roberto; Kolesnikov, Alexander I; et al
23-Sep-2020Constraints on the Efficiency of Engineered Electromicrobial ProductionSalimijazi, Farshid; Kim, Jaehwan; Schmitz, Alexa M; Grenville, Richard; Bocarsly, Andrew; et al
21-Sep-202086 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracyLu, Denghui; Wang, Han; Chen, Mohan; Lin, Lin; Car, Roberto; et al
14-Sep-2020Cytotoxic alkyl-quinolones mediate surface-induced virulence in Pseudomonas aeruginosaVrla, Geoffrey D; Esposito, Mark; Zhang, Chen; Kang, Yibin; Seyedsayamdost, Mohammad R; et al
20-Jul-2020Continuous-time Monte Carlo renormalization groupWu, Yantao; Car, Roberto
6-Jul-2020Influence of point defects on the electronic and topological properties of monolayer WTe2Muechler, Lukas; Hu, Wei; Lin, Lin; Yang, Chao; Car, Roberto
25-Jun-2020A Dual-Mechanism Antibiotic Kills Gram-Negative Bacteria and Avoids Drug ResistanceMartin, James K; Sheehan, Joseph P; Bratton, Benjamin P; Moore, Gabriel M; Mateus, André; et al
12-Jun-2020Deep neural network for the dielectric response of insulatorsZhang, Linfeng; Chen, Mohan; Wu, Xifan; Wang, Han; E, Weinan; et al
29-May-2020A tps1Δ persister-like state in Saccharomyces cerevisiae is regulated by MKT1Gibney, Patrick A; Chen, Anqi; Schieler, Ariel; Chen, Jonathan C; Xu, Yifan; et al
27-May-2020Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulationsPiaggi, Pablo M; 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
17-Apr-2020Quantum ESPRESSO toward the exascaleGiannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro; Brunato, Davide; Car, Roberto; et al
11-Feb-2020Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and PerformanceKo, Hsin-Yu; Jia, Junteng; Santra, Biswajit; Wu, Xifan; Car, Roberto; et al
28-Jan-2020Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamicsCalegari Andrade, Marcos F; Ko, Hsin-Yu; Zhang, Linfeng; Car, Roberto; Selloni, Annabella
24-Jan-2020Weak-field induced nonmagnetic state in a Co-based honeycombZhong, Ruidan; Gao, Tong; Ong, Nai Phuan; Cava, Robert J
8-Jan-2020Quantum momentum distribution and quantum entanglement in the deep tunneling regimeWu, Yantao; Car, Roberto
2020Reduced Recombination and Capacitor-like Charge Buildup in an Organic HeterojunctionSchwarz, KN; Geraghty, PB; Mitchell, VD; Khan, S-U-Z; Sandberg, OJ; et al
1-Dec-2019Author Correction: Layer-dependent quantum cooperation of electron and hole states in the anomalous semimetal WTe2.Das, Pranab Kumar; Di Sante, Domenico; Vobornik, Ivana; Fujii, J.; Okuda, T.; et al