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RSC Advances
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January 26, 2026
Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods
Maximilian van Zyl, Carlos Castillo-Orellana, Leila Pujal, et al.
Journal of Chemical Theory and Computation
|
July 3, 2025
Effective Oxidation State Analysis for Solids
Gerard Comas-Vilà, Leila Pujal, Alberto Otero-de-la-Roza, et al.
The Journal of Chemical Physics
|
May 21, 2022
Constrained iterative Hirshfeld charges: A variational approach
Leila Pujal, Maximilian van Zyl, Esteban Vöhringer-Martinez, et al.
Journal of Chemical Theory and Computation
|
November 8, 2024
Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method
Farnaz Heidar-Zadeh, Carlos Castillo-Orellana, Maximilian van Zyl, et al.
The Journal of Chemical Physics
|
May 15, 2024
Grid: A Python library for molecular integration, interpolation, differentiation, and more
Alireza Tehrani, Xiaotian Derrick Yang, Marco Martínez-González, et al.
Journal of the American Chemical Society
|
November 2, 2023
The Energetic Origins of Pi-Pi Contacts in Proteins
Kevin Carter-Fenk, Meili Liu, Leila Pujal, et al.
The Journal of Physical Chemistry. A
|
February 28, 2025
AtomDB: A Python Library and Database for Atomic and Promolecular Properties
Gabriela Sánchez Díaz, Michelle Richer, Marco Martínez González, et al.
The Journal of Chemical Physics
|
July 30, 2024
GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions
Taewon David Kim, Leila Pujal, Michelle Richer, et al.
Journal of Computational Chemistry
|
December 28, 2020
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
Toon Verstraelen, William Adams, Leila Pujal, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
RSC Advances
|
January 26, 2026
Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods
Maximilian van Zyl, Carlos Castillo-Orellana, Leila Pujal, et al.
Journal of Chemical Theory and Computation
|
July 3, 2025
Effective Oxidation State Analysis for Solids
Gerard Comas-Vilà, Leila Pujal, Alberto Otero-de-la-Roza, et al.
The Journal of Chemical Physics
|
May 21, 2022
Constrained iterative Hirshfeld charges: A variational approach
Leila Pujal, Maximilian van Zyl, Esteban Vöhringer-Martinez, et al.
Journal of Chemical Theory and Computation
|
November 8, 2024
Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method
Farnaz Heidar-Zadeh, Carlos Castillo-Orellana, Maximilian van Zyl, et al.
The Journal of Chemical Physics
|
May 15, 2024
Grid: A Python library for molecular integration, interpolation, differentiation, and more
Alireza Tehrani, Xiaotian Derrick Yang, Marco Martínez-González, et al.
Journal of the American Chemical Society
|
November 2, 2023
The Energetic Origins of Pi-Pi Contacts in Proteins
Kevin Carter-Fenk, Meili Liu, Leila Pujal, et al.
The Journal of Physical Chemistry. A
|
February 28, 2025
AtomDB: A Python Library and Database for Atomic and Promolecular Properties
Gabriela Sánchez Díaz, Michelle Richer, Marco Martínez González, et al.
The Journal of Chemical Physics
|
July 30, 2024
GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions
Taewon David Kim, Leila Pujal, Michelle Richer, et al.
Journal of Computational Chemistry
|
December 28, 2020
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
Toon Verstraelen, William Adams, Leila Pujal, et al.
Page
of 1