December 14, 2021
Manipulation of spin transport in graphene/transition metal dichalcogenide heterobilayers upon twisting
A. Pezo, Z. Zanolli, N. Wittemeier, P. Ordejon, A. Fazzio, S. Roche, and J. H. Garcia
December 14, 2021
Evidence of ideal excitonic insulator in bulk MoS2under pressure
S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani
December 14, 2021
Multiple exciton generation in isolated and interacting silicon nanocrystals
I. Marri and S. Ossicini
December 14, 2021
Shear and Breathing Modes of Layered Materials
G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, and M. Gibertini
December 13, 2021
Heat transport in liquid water from first-principles and deep-neural-network simulations
The authors compute the thermal conductivity of water within linear response theory from...
December 10, 2021
OPTIMADE, an API for exchanging materials data
C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, A. Fekete, A...
December 10, 2021
Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach
D. Sangalli
December 10, 2021
Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer
A. S. Minkin, I. V. Lebedeva, A. M. Popov, and A. A. Knizhnik
December 10, 2021
Basic aspects of the charge density wave instability of transition metal trichalcogenides NbSe3 and monoclinic-TaS3
B. Guster, M. Pruneda, P. Ordejón, E. Canadell, and J.-P. Pouget
December 10, 2021
Frequency dependence in GW made simple using a multipole approximation
D.A. Leon, C. Cardoso, T. Chiarotti, D. Varsano, E. Molinari, and A. Ferretti
December 10, 2021
Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics
F. Pressacco, D. Sangalli, V. Uhlíř, D. Kutnyakhov, J. A. Arregi, S. Y. Agustsson, G. Brenner, H...
November 29, 2021
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
Paolo Pegolo, Stefano Baroni, and Federico Grasselli
November 22, 2021
Interference effects in one-dimensional moiré crystals
Moiré patterns emerge when two repetitive structures are overlaid. This phenomenon is well known...
November 16, 2021
Edge-Mediated Annihilation of Vacancy Clusters in Monolayer Molybdenum Diselenide (MoSe2) under Electron Beam Irradiation
Annihilation of vacancy clusters in monolayer molybdenum diselenide (MoSe 2 ) under electron beam...
November 12, 2021
Manipulation of spin transport in graphene/transition metal dichalcogenide heterobilayers upon twisting
Proximity effects between layered materials trigger a plethora of novel and exotic quantum...
November 3, 2021
Thermal and Tidal Evolution of Uranus with a Growing Frozen Core
L. Stixrude, S. Baroni, and F. Grasselli
November 3, 2021
Validity of the on-site spin-orbit coupling approximation
R. Cuadrado, R. Robles, A. García, M. Pruneda, P. Ordejón, J. Ferrer, and Jorge I. Cerdá
November 3, 2021
Solution to the Modified Helmholtz Equation for Arbitrary Periodic Charge Densities
The authors present a general method for solving the modified Helmholtz equation without shape...
November 3, 2021
Thermal and Tidal Evolution of Uranus with a Growing Frozen Core
The origin of the very low luminosity of Uranus is unknown, as is the source of the internal tidal...
November 3, 2021
Validity of the on-site spin-orbit coupling approximation
Spin-orbit coupling (SOC) is generally understood as a highly localized interaction within each...
November 3, 2021
Substrate strain tunes operando geometric distortion and oxygen reduction activity of CuN2C2 single-atom sites
Single-atom catalysts are becoming increasingly significant to numerous energy conversion reactions...
October 19, 2021
Data-driven simulation and characterisation of gold nanoparticle melting
Read more on this new MaX paper here: https://chemistrycommunity.nature.com/posts/artificial-...