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19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

Showing 2023 · cond-mat.mtrl-sciShow all

6 papers · 2 filters

cond-mat.mtrl-sci2023★ 17 cited

Berry Curvature Signatures in Chiroptical Excitonic Transitions

Samuel Beaulieu, Shuo Dong, Viktor Christiansson +10

The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and experimentall…

cond-mat.mtrl-sci2023★ 7 cited

Carrier-Density Control of the Quantum-Confined 1-TiSe Charge-Density-Wave

T. Jaouen, A. Pulkkinen, M. Rumo +9

Using angle-resolved photoemission spectroscopy, combined with first principle and coupled self-consistent Poisson-Schrödinger calculations, we demonstrate that potassium (K) atoms…

cond-mat.mtrl-sci2023★ 12 cited

A Hybrid-DFT Study of Intrinsic Point Defects in (=Mo, W; =S, Se) Monolayers

Alaa Akkoush, Yair Litman, Mariana Rossi

Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for mater…

cond-mat.mtrl-sci2023★ 18 cited

Stress and heat flux via automatic differentiation

Marcel F. Langer, J. Thorben Frank, Florian Knoop

Machine-learning potentials provide computationally efficient and accurate approximations of the Born-Oppenheimer potential energy surface. This potential determines many materials…

cond-mat.mtrl-sci2023★ 12 cited

Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition

Valentina Rein, Hao Gao, Hendrik H. Heenen +10

In recent years, liquid metal catalysts have emerged as a compelling choice for the controllable, large-scale, and high-quality synthesis of two-dimensional materials. At present,…

cond-mat.mtrl-sci2023★ 46 cited

Nonlinear THz Control of the Lead Halide Perovskite Lattice

Maximilian Frenzel, Marie Cherasse, Joanna M. Urban +9

Lead halide perovskites (LHPs) have emerged as an excellent class of semiconductors for next-generation solar cells and optoelectronic devices. Tailoring physical properties by fin…