SciPost Submissions

Submissions:

• Chemistry:  Inorganic Chemistry  •  Theoretical and Computational Chemistry

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

  by Marcel Swart

  Version 1 (latest version)
  Submitted 2023-08-16 16:32 to SciPost Chemistry · latest activity: 2023-09-13 12:20

• Chemistry:  Theoretical and Computational Chemistry

  Non-adiabatic couplings and conversion dynamics between localized and charge transfer excitations from Many-Body Green's Functions Theory

  by Gianluca Tirimbo, Björn Baumeier

  Version 1 (latest version)
  Submitted 2023-01-23 09:09 to SciPost Chemistry Core · latest activity: 2023-05-16 09:00

• 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)
  Published as SciPost Chem. 2, 002 (2023) · latest activity: 2023-07-14 16:04

• 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)
  Published as SciPost Chem. 2, 001 (2023) · latest activity: 2023-04-13 18:26

• Chemistry:  Materials Chemistry  •  Theoretical and Computational Chemistry

  CrystalNets.jl: Identification of Crystal Topologies

  by Lionel Zoubritzky, François-Xavier Coudert

  Version 2 (latest version)
  Published as SciPost Chem. 1, 005 (2022) · latest activity: 2023-03-17 04:41

• 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)
  Published as SciPost Chem. 1, 004 (2022) · latest activity: 2023-06-27 15:51

• 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)
  Published as SciPost Chem. 1, 003 (2021) · latest activity: 2022-11-11 01:25

• 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)
  Published as SciPost Chem. 1, 002 (2021) · latest activity: 2022-11-11 12:40

• 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)
  Published as SciPost Chem. 1, 001 (2021) · latest activity: 2022-11-11 19:14

• 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 (latest version)
  Published as SciPost Phys. Core 1, 001 (2019) · latest activity: 2022-11-12 10:04