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most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations

Showing 2024Show all

5 papers · 1 filter

physics.chem-ph2024★ 23 cited

Thermal Conductivity of Metastable Ionic Liquid [][]

Daniel Lozano-Martín, Salomé Inês Cardoso Vieira, Xavier Paredes +4

Ionic liquids have been suggested as new engineering fluids, namely in the area of heat transfer, as alternatives to current biphenyl and diphenyl oxide, alkylated aromatics and di…

physics.chem-ph2024★ 8 cited

-- A Suitable New Heat Transfer Fluid? Part 2: Thermophysical Properties of Its Mixtures with Water

Francisco E. B. Bioucas, Carla S. G. P. Queirós, Daniel Lozano-Martín +9

Ionic liquids have proved to be excellent heat transfer fluids and alternatives to common HTFs used in industries for heat exchangers and other heat transfer equipment. However, it…

quant-ph2024★ 11 cited

Solving an Industrially Relevant Quantum Chemistry Problem on Quantum Hardware

Ludwig Nützel, Alexander Gresch, Lukas Hehn +10

Quantum chemical calculations are among the most promising applications for quantum computing. Implementations of dedicated quantum algorithms on available quantum hardware were so…

cond-mat.soft2024

Ion Selectivity in Uncharged Tapered Nanoslits through Heterogeneous Water Polarization

Tim Veenstra, Gerardo Campos-Villalobos, Giuliana Giunta +2

We employ molecular dynamics simulations to investigate ion and water transport driven by an electric field through quasi-two-dimensional nanoslits with a tapered geometry. Despite…

cs.CL2024★ 12 cited

Demystifying Chains, Trees, and Graphs of Thoughts

Maciej Besta, Florim Memedi, Zhenyu Zhang +13

The field of natural language processing (NLP) has witnessed significant progress in recent years, with a notable focus on improving large language models' (LLM) performance throug…