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- Journal Article
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- open access
PyRETIS 3 : conquering rare and slow events without boundaries
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- Journal Article
- A1
- open access
An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
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- Journal Article
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- open access
Fanpy : a python library for prototyping multideterminant methods in ab initio quantum chemistry
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- Journal Article
- A1
- open access
Uncovering Clar's aromatic pi-sextet rule in the Hubbard model using Maximum Probability Domain Partitions
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- Journal Article
- A1
- open access
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
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- Journal Article
- A1
- open access
Electronic couplings for singlet fission : orbital choice and extrapolation to the complete basis set limit
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- Journal Article
- A1
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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
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Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions
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Symmetry calculation for molecules and transition states
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- Journal Article
- A1
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QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input