SciPost Submissions

Submissions:

• Chemistry:  Theoretical and Computational Chemistry

  Do machines dream of atoms? A quantitative molecular benchmark for explainable AI heatmaps

  by Maria H. Rasmussen, Diana S. Christensen, Jan H. Jensen

  Version 1 (current version)
  Submitted 2022-06-16 10:12 to SciPost Chemistry · latest activity: 2022-06-24 09:00

• Chemistry:  Materials Chemistry  •  Theoretical and Computational Chemistry

  CrystalNets.jl: Identification of Crystal Topologies

  by Lionel Zoubritzky, François-Xavier Coudert

  Version 2 (current version)
  Published as SciPost Chem. 1, 005 (2022) · latest activity: 2022-06-17 12:32

• Chemistry:  Theoretical and Computational Chemistry

  Relativistic reduced density matrix functional theory.

  by M. Rodríguez-Mayorga, K.J.H. Giesbertz, and L. Visscher

  Version 2 (current version)
  Published as SciPost Chem. 1, 004 (2022) · latest activity: 2022-06-10 09:15

• Chemistry:  Organic Chemistry  •  Physical Chemistry  •  Materials Chemistry  •  Theoretical and Computational Chemistry  •  Nanoscience

  Ether cleavage and chemical removal of SU-8

  by José M. Ripalda, Raquel Álvaro, and María Luisa Dotor

  Version 1 (current version)
  Submitted 2022-03-14 15:25 to SciPost Chemistry · latest activity: 2022-06-23 17:26

• Chemistry:  Theoretical and Computational Chemistry

  Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

  by Maria Harris Rasmussen, Mads Madsen, Jan H. Jensen

  Version 2 (current version)
  Published as SciPost Chem. 1, 003 (2021) · latest activity: 2021-10-01 16:45

• Chemistry:  Atomic, Molecular and Optical Physics - Theory  •  Theoretical and Computational Chemistry

  Relativistic density-functional theory based on effective quantum electrodynamics

  by Julien Toulouse

  Version 2 (current version)
  Published as SciPost Chem. 1, 002 (2021) · latest activity: 2021-05-18 10:58

• Chemistry:  Quantum Physics  •  Theoretical and Computational Chemistry

  The seniority quantum number in Tensor Network States

  by K. Gunst, D. Van Neck, P.A. Limacher and S. De Baerdemacker

  Version 2 (current version)
  Published as SciPost Chem. 1, 001 (2021) · latest activity: 2022-03-18 22:36

• Physics:  Condensed Matter Physics - Computational  •  Theoretical and Computational Chemistry

  A Wigner molecule at extremely low densities: a numerically exact study

  by Miguel Escobar Azor, Léa Brooke, Stefano Evangelisti, Thierry Leininger, Pierre-François Loos, Nicolas Suaud, J. A. Berger

  Version 2 (current version)
  Published as SciPost Phys. Core 1, 001 (2019) · latest activity: 2020-09-30 04:22