Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy
Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy
R. Lot, L. Martin-Samos, S. De Gironcoli, and A. Hemeryck
16th IEEE Nanotechnology Materials and Devices Conference, NMDC 2021Vancouver proceedings (2021) 10.1109/NMDC50713.2021.9677541
Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3from first principles
Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3from first principles
J. Pilo, M. Pruneda, and N. C. Bristowe
Electron. Struct. 3 024001 (2021) 10.1088/2516-1075/abe6af
Measuring shared electrons in extended molecular systems: Covalent bonds from plane-wave representation of wave function
Measuring shared electrons in extended molecular systems: Covalent bonds from plane-wave representation of wave function
G. La Penna, D. Tiana, and P. Giannozzi
Molecules 26, 131, 4044 (2021) 10.3390/molecules26134044
Multiscale modeling strategy to solve fullerene formation mystery
Multiscale modeling strategy to solve fullerene formation mystery
A. M. Popov, I. V. Lebedeva, S. A. Vyrko, and N. A. Poklonski
Fullerenes Nanotubes and Carbon Nanostructures 29, 10, 755 – 7662021 (2021) 10.1080/1536383X.2021.1900124
Unsupervised Learning Methods for Molecular Simulation Data
Unsupervised Learning Methods for Molecular Simulation Data
A. Glielmo, B. E. Husic, A. Rodriguez, C. Clementi, F. Noé, and A. Laio
Chem. Rev. 121, 16, 9722–9758 (2021) 10.1021/acs.chemrev.0c01195
Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance
Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance
R. Kobayashi, T.P.M. Goumans, N. Ole Carstensen, T. Soini, N. Marzari, I. Timrov, S. Poncé, E. B. Linscott, C. J. Sewell, G. Pizzi, F. Ramirez, and M. Bercx
J. Chem. Educ. 98, 10, 3163–3171 (2021) 10.1021/acs.jchemed.1c00655
QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
A. Marcolongo, R. Bertossa, D. Tisi, and S. Baroni
Computer Physics Communications 269, 108090 (2021) 10.1016/j.cpc.2021.108090
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies
D. Nabok, S. Blügel, and C. Friedrich
npj Computational Materials 7, 178 (2021) 10.1038/s41524-021-00649-8
Photoinduced modulation of the excitonic resonance via coupling with coherent phonons in a layered semiconductor
Photoinduced modulation of the excitonic resonance via coupling with coherent phonons in a layered semiconductor
S. Mor, V. Gosetti, A. Molina-Sánchez, D. Sangalli, S. Achilli, V. F. Agekyan, P. Franceschini, C. Giannetti, L. Sangaletti, and S. Pagliara
Phys. Rev. Research 3, 043175 (2021) 10.1103/PhysRevResearch.3.043175
Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)
Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)
B. Nyári, A. Lászlóffy, L. Szunyogh, G. Csire, K. Park, and B. Ujfalussy
Phys. Rev. B 104, 235426 (2021) 10.1103/PhysRevB.104.235426