SciPost Submissions

Submissions:

• Chemistry:  Theoretical and Computational Chemistry

  QMCTorch: Molecular Wavefunctions with Neural Components for Energy and Force Calculations

  by Nicolas Renaud

  Version 1 (latest version)
  Submitted June 12, 2025, 10:05 a.m. to SciPost Chemistry · latest activity: Sept. 2, 2025, 6:51 p.m.

• Chemistry:  Artificial Intelligence  •  Theoretical and Computational Chemistry

  Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models

  by Jonas Verhellen

  Version 2 (latest version)
  Submitted April 30, 2025, 3:04 p.m. to SciPost Chemistry · latest activity: May 28, 2025, 1:11 p.m.

• Chemistry:  Inorganic Chemistry  •  Theoretical and Computational Chemistry

  A benchmark study of dioxygen complexes based on coupled cluster and density functional theory

  by Marcel Swart, Marc Reimann

  Version 3 (latest version)
  Submitted July 17, 2024, 3:32 p.m. to SciPost Chemistry · latest activity: Aug. 13, 2024, 2:08 p.m.

• Chemistry:  Theoretical and Computational Chemistry

  Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

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

  Version 2 (latest version)
  Submitted Dec. 1, 2022, 2:53 p.m. to SciPost Chemistry · latest activity: Feb. 16, 2024, 9:14 p.m.

• 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 2 (latest version)
  Submitted Oct. 30, 2022, 10:44 p.m. to SciPost Chemistry · latest activity: Feb. 16, 2024, 9:14 p.m.

• Chemistry:  Materials Chemistry  •  Theoretical and Computational Chemistry

  CrystalNets.jl: Identification of Crystal Topologies

  by Lionel Zoubritzky, François-Xavier Coudert

  Version 2 (latest version)
  Submitted May 27, 2022, 5:51 p.m. to SciPost Chemistry · latest activity: Feb. 16, 2024, 9:14 p.m.

• Chemistry:  Theoretical and Computational Chemistry

  Relativistic reduced density matrix functional theory.

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

  Version 2 (latest version)
  Submitted April 25, 2022, 8:11 p.m. to SciPost Chemistry · latest activity: April 22, 2024, 9:05 a.m.

• 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 (latest version)
  Submitted Sept. 8, 2021, 9:24 a.m. to SciPost Chemistry · latest activity: March 25, 2024, 2:53 p.m.

• 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 (latest version)
  Submitted April 29, 2021, 9:38 p.m. to SciPost Chemistry · latest activity: Feb. 16, 2024, 9:14 p.m.

• 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 (latest version)
  Submitted Dec. 15, 2020, 5:25 p.m. to SciPost Chemistry · latest activity: Aug. 5, 2024, 10:51 a.m.