Results 151 to 160 of about 121,264 (366)
eChem: Accelerated Method Development in Quantum Chemistry with Notebooks
Chemistry–Methods, EarlyView.The benefits of using Jupyter Notebooks to simplify and accelerate scientific code development are demonstrated using the practical example of the analytical molecular Hessian. The eChem project has been previously presented as an interactive platform for quantum and computational chemistry education [J. Chem. Educ. 100, 1664–1671].
Manuel Hodecker +2 more
wiley +1 more source
Chemistry–Methods, EarlyView.Expanded porphyrins, with their flexible structures and rich redox chemistry, offer a powerful platform to explore how aromaticity shapes molecular properties. This review introduces a multidimensional framework to quantify Hückel and Möbius aromaticity and examines its impact on the spectroscopic behavior across redox‐ and topology‐controlled expanded
Freija De Vleeschouwer +2 more
wiley +1 more source
Chemistry–Methods, EarlyView.This review explores the synergy of combinatorial microfluidics and machine learning, highlighting their transformative impact on high‐throughput experimentation, closed‐loop reaction optimization, and autonomous platform development. Key applications in chemical synthesis, biological research, and microfluidic design are discussed, addressing ...
Suyash S. Damir +3 more
wiley +1 more source
Journal of large-scale research facilities JLSRFNoctua 2 is a supercomputer operated at the Paderborn Center for Parallel Computing (PC2) at Paderborn University in Germany. Noctua 2 was inaugurated in 2022 and is an Atos BullSequana XH2000 system. It consists mainly of three node types: 1) CPU Compute nodes with AMD EPYC processors in different main memory configurations, 2) GPU nodes with NVIDIA ...
Bauer, Carsten +13 more
openaire +2 more sources
ChemPlusChem, EarlyView.The presence of interstellar complex organic molecules (COMs) has been baffling astrochemists for a long time. Methyl formate and glycolaldehyde are widely detected but their abundances mismatch kinetic astrochemical model predictions. Here, the formation of these two COMs is characterized onto a mixed ice surface, highlighting the importance of ...
Jessica Perrero +3 more
wiley +1 more source
The role of software tools in providing user services to supercomputer users [PDF]
, 1986 John Schofield
openalex +1 more source
Dynamic Properties of the Warm Dense Uniform Electron Gas With the qSTLS Dielectric Scheme
Contributions to Plasma Physics, EarlyView.ABSTRACT The recently derived Fourier–Matsubara expansion of imaginary–time correlation functions comprises an exact result of linear response theory for finite‐temperature quantum many‐body systems. In its density–density version, the expansion facilitates systematic comparisons between quasi‐exact ab initio path integral Monte Carlo simulations and ...
Panagiotis Tolias +3 more
wiley +1 more source