npj Computational Materials

Titel Veröffentlichungsdatum Sprache Zitate
Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection2023/05/29English1
Concurrent multi-peak Bragg coherent x-ray diffraction imaging of 3D nanocrystal lattice displacement via global optimization2023/05/23English1
Generalization of the mixed-space cluster expansion method for arbitrary lattices2023/05/19English1
Method for assessing atomic sources of flicker noise in superconducting qubits2021/10/07English1
Local and correlated studies of humidity-mediated ferroelectric thin film surface charge dynamics2021/10/05English1
Scanning tunneling microscopy of buried dopants in silicon: images and their uncertainties2022/08/23English1
Primitive to conventional geometry projection for efficient phonon transport calculations2023/10/16English1
Machine learning assisted derivation of minimal low-energy models for metallic magnets2023/10/16English1
Multi-reward reinforcement learning based development of inter-atomic potential models for silica2023/07/18English1
Non-collinear magnetic atomic cluster expansion for iron2024/01/11English1
Adaptive finite differencing in high accuracy electronic structure calculations2024/01/20English1
Molecular identification with atomic force microscopy and conditional generative adversarial networks2024/01/20English1
On the dynamical stability of copper-doped lead apatite2024/01/20English1
Accelerating the transition to cobalt-free batteries: a hybrid model for LiFePO4/graphite chemistry2024/01/17English1
Grain boundary effects in high-temperature liquid-metal dealloying: a multi-phase field study2023/07/21English1
Dynamical downfolding for localized quantum states2023/07/19English1
A unified field theory of topological defects and non-linear local excitations2023/07/13English1
Application of machine learning to assess the influence of microstructure on twin nucleation in Mg alloys2024/01/30English1
Machine learning potential assisted exploration of complex defect potential energy surfaces2024/01/24English1
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians2023/11/03English1
Rational design of large anomalous Nernst effect in Dirac semimetals2023/10/27English1
The best thermoelectrics revisited in the quantum limit2023/10/14English1
Controlling the magnetic state of the proximate quantum spin liquid α-RuCl3 with an optical cavity2023/10/23English1
Lanthanide molecular nanomagnets as probabilistic bits2023/10/20English1
Phase field modeling with large driving forces2023/09/08English1
Ferromagnetism and ferroelectricity in a superlattice of antiferromagnetic perovskite oxides without ferroelectric polarization2023/09/07English1
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties2023/09/04English1
A rule-free workflow for the automated generation of databases from scientific literature2023/12/13English1
High-throughput study of the anomalous Hall effect2023/08/22English1
A deep neural network regressor for phase constitution estimation in the high entropy alloy system Al-Co-Cr-Fe-Mn-Nb-Ni2023/04/28English1