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) DOI; 10.1080/1536383X.2021.1900124

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) DOI: 10.1109/NMDC50713.2021.9677541

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) DOI: 10.1088/2516-1075/abe6af

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) DOI: 10.3390/molecules26134044

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) DOI: 10.1021/acs.chemrev.0c01195

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) DOI: 10.1021/acs.jchemed.1c00655

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) DOI: 10.1016/j.cpc.2021.108090

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) DOI: 10.1038/s41524-021-00649-8

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) DOI: 10.1103/PhysRevResearch.3.043175

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) DOI: 10.1103/PhysRevB.104.235426