The nuts and bolts of gauge invariance of heat transport
The nuts and bolts of gauge invariance of heat transport
S. Baroni
J Chem Phys 164(1):014104 (2026) DOI: 10.1063/5.0304329
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
A. Mannino, G. M. Arvelos, K. Kaushik, E. Artacho, P. Ordejon, A. R. Rocha, L. S. Pedroza, and M. Fernández-Serra
Phys. Rev. Lett. 136, 026202 (2026) DOI: 10.1103/8sjg-ybfw
Scalar and fully relativistic pressure and temperature-dependent ab initio thermodynamics study of simple cubic polonium
Scalar and fully relativistic pressure and temperature-dependent ab initio thermodynamics study of simple cubic polonium
B. Thakur, X. Gong, and A. Dal Corso
Phys. Chem. Chem. Phys., 28, 2261-2271 (2026) DOI: 10.1039/D5CP02302E
Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d–f Electron Compounds
Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d–f Electron Compounds
K. Warda, E. Macke, I. Timrov, L. Colombi Ciacchi, and P. M. Kowalski
J. Chem. Theory Comput. 22, 2, 1016–1029 (2026) DOI: 10.1021/acs.jctc.5c01406
Lennard–Jones Parameter Fitting for Gold/Water Interaction Based on Structural Analysis: A QM, MM, and QM/MM Study
Lennard–Jones Parameter Fitting for Gold/Water Interaction Based on Structural Analysis: A QM, MM, and QM/MM Study
P. Bancells i Blazquez, F. N. Pedron, A. Alcaraz Torres, E. E. de Moraes, I. Cole, and E. de Freitas Martins
Nanomaterials 16(3), 160 (2026) DOI: 10.3390/nano16030160
Quantum transport with spin-orbit coupling: New developments in TranSIESTA
Quantum transport with spin-orbit coupling: New developments in TranSIESTA
N. Wittemeier, N. Papior, M. Brandbyge, Z. Zanolli, and P. Ordejon
Computer Physics Communications 320, 109996 (2026) DOI: 10.1016/j.cpc.2025.109996
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
X. Wang, E. Bainglass, M. Bonacci, A. Ortega-Guerrero, L. Bastonero, M. Bercx, P. Bonfà, R. De Renzi, D. Du, P. N. O. Gillespie, M. A. Hernández-Bertrán, D. Hollas, S. P. Huber, E. Molinari, I. J. Onuorah, N. Paulish, D. Prezzi, J. Qiao, T. Reents, C. J. Sewell, I. Timrov, A. V. Yakutovich, J. Yu, N. Marzari, and G. Pizzi
npj Computational Materials 12, 72 (2026) DOI: 10.1038/s41524-025-01936-4