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Project
Combining speed and accuracy in computational chemistry: Machine learning for short-range interactions augmented by physical models at long-range
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Project Team
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Outputs & Impact
Publications & research data ( 6 )
Grid : a Python library for molecular integration, interpolation, differentiation, and more
Alireza Tehrani
Xiaotian Derrick Yang
Marco Martínez-González
Leila Pujal
Raymundo Hernández-Esparza
Matthew Chan
Esteban Vöhringer-Martinez
Toon Verstraelen
Paul W. Ayers
Farnaz Heidar Zadeh
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2024
GBasis : a Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions
Taewon David Kim
Leila Pujal
Michelle Richer
Maximilian van Zyl
Marco Martínez-González
Alireza Tehrani
Valerii Chuiko
Gabriela Sánchez-Diaz
Wesley Sanchez
William Adams
et al.
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2024
Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method
Farnaz Heidar-Zadeh
Carlos Castillo-Orellana
Maximilian van Zyl
Leila Pujal
Toon Verstraelen
Patrick Bultinck
Esteban Vöhringer-Martinez
Paul W. Ayers
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2024
The tale of HORTON : lessons learned in a decade of scientific software development
Matthew Chan
Toon Verstraelen
Alireza Tehrani
Michelle Richer
Xiaotian Derrick Yang
Taewon David Kim
Esteban Vöhringer-Martinez
Farnaz Heidar Zadeh
Paul W. Ayers
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2024
Constrained iterative Hirshfeld charges : a variational approach
Leila Pujal
Maximilian Van Zyl
Esteban Vöhringer-Martinez
Toon Verstraelen
Patrick Bultinck
Paul W. Ayers
Farnaz Heidar-Zadeh
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2022
Modeling weak interactions with spherical atomic electron densities
Toon Verstraelen
Steven Vandenbrande
Farnaz Heidar Zadeh
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
Paul W. Ayers
C3
Conference
2019
Activities ( 0 )
Results
Impact narratives ( 0 )
Patents ( 0 )