Nine questions on energy decomposition analysis
Andrés, Juan, Ayers, Paul W., Boto, Roberto A., Carbó‐Dorca, Ramon, Chermette, Henry, Cioslowski, Jerzy, Contreras‐García, Julia, Cooper, David L., Frenking, Gernot, Gatti, Carlo, Heidar‐Zadeh, Farnaz, Joubert, Laurent, Martín Pendás, Ángel, Matito, Eduard, Mayer, István, Misquitta, Alston J., Mo, Yirong, Pilmé, Julien, Popelier, Paul L. A., Rahm, Martin, Ramos‐Cordoba, Eloy, Salvador, Pedro, Schwarz, W. H. Eugen, Shahbazian, Shant, Silvi, Bernard, Solà, Miquel, Szalewicz, Krzysztof, Tognetti, Vincent, Weinhold, Frank, Zins, Émilie‐Laure
Published in Journal of computational chemistry (05.10.2019)
Published in Journal of computational chemistry (05.10.2019)
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Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry
Kim, Taewon D., Richer, M., Sánchez‐Díaz, Gabriela, Miranda‐Quintana, Ramón Alain, Verstraelen, Toon, Heidar‐Zadeh, Farnaz, Ayers, Paul W.
Published in Journal of computational chemistry (15.02.2023)
Published in Journal of computational chemistry (15.02.2023)
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Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Verstraelen, Toon, Vandenbrande, Steven, Heidar-Zadeh, Farnaz, Vanduyfhuys, Louis, Van Speybroeck, Veronique, Waroquier, Michel, Ayers, Paul W
Published in Journal of chemical theory and computation (09.08.2016)
Published in Journal of chemical theory and computation (09.08.2016)
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An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
Tehrani, Alireza, Anderson, James S. M., Chakraborty, Debajit, Rodriguez‐Hernandez, Juan I., Thompson, David C., Verstraelen, Toon, Ayers, Paul W., Heidar‐Zadeh, Farnaz
Published in Journal of computational chemistry (30.09.2023)
Published in Journal of computational chemistry (30.09.2023)
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IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
Verstraelen, Toon, Adams, William, Pujal, Leila, Tehrani, Alireza, Kelly, Braden D., Macaya, Luis, Meng, Fanwang, Richer, Michael, Hernández‐Esparza, Raymundo, Yang, Xiaotian Derrick, Chan, Matthew, Kim, Taewon David, Cools‐Ceuppens, Maarten, Chuiko, Valerii, Vöhringer‐Martinez, Esteban, Ayers, Paul W., Heidar‐Zadeh, Farnaz
Published in Journal of computational chemistry (05.03.2021)
Published in Journal of computational chemistry (05.03.2021)
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The tale of HORTON: Lessons learned in a decade of scientific software development
Chan, Matthew, Verstraelen, Toon, Tehrani, Alireza, Richer, Michelle, Yang, Xiaotian Derrick, Kim, Taewon David, Vöhringer-Martinez, Esteban, Heidar-Zadeh, Farnaz, Ayers, Paul W
Published in The Journal of chemical physics (28.04.2024)
Published in The Journal of chemical physics (28.04.2024)
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Grid: A Python library for molecular integration, interpolation, differentiation, and more
Tehrani, Alireza, Yang, Xiaotian Derrick, Martínez-González, Marco, Pujal, Leila, Hernández-Esparza, Raymundo, Chan, Matthew, Vöhringer-Martinez, Esteban, Verstraelen, Toon, Ayers, Paul W, Heidar-Zadeh, Farnaz
Published in The Journal of chemical physics (07.05.2024)
Published in The Journal of chemical physics (07.05.2024)
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A reference‐free stockholder partitioning method based on the force on electrons
Fias, Stijn, Heidar‐Zadeh, Farnaz, Anderson, James S. M., Ayers, Paul W., Parr, Robert G.
Published in Journal of computational chemistry (30.06.2018)
Published in Journal of computational chemistry (30.06.2018)
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ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals
Chuiko, Valerii, Richards, Addison D S, Sánchez-Díaz, Gabriela, Martínez-González, Marco, Sanchez, Wesley, B Da Rosa, Giovanni, Richer, Michelle, Zhao, Yilin, Adams, William, Johnson, Paul A, Heidar-Zadeh, Farnaz, Ayers, Paul W
Published in The Journal of chemical physics (07.10.2024)
Published in The Journal of chemical physics (07.10.2024)
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GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions
Kim, Taewon David, Pujal, Leila, Richer, Michelle, van Zyl, Maximilian, Martínez-González, Marco, Tehrani, Alireza, Chuiko, Valerii, Sánchez-Díaz, Gabriela, Sanchez, Wesley, Adams, William, Huang, Xiaomin, Kelly, Braden D, Vöhringer-Martinez, Esteban, Verstraelen, Toon, Heidar-Zadeh, Farnaz, Ayers, Paul W
Published in The Journal of chemical physics (28.07.2024)
Published in The Journal of chemical physics (28.07.2024)
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PyCI: A Python-scriptable library for arbitrary determinant CI
Richer, Michelle, Sánchez-Díaz, Gabriela, Martínez-González, Marco, Chuiko, Valerii, Kim, Taewon David, Tehrani, Alireza, Wang, Shuoyang, Gaikwad, Pratiksha B, de Moura, Carlos E V, Masschelein, Cassandra, Miranda-Quintana, Ramón Alain, Gerolin, Augusto, Heidar-Zadeh, Farnaz, Ayers, Paul W
Published in The Journal of chemical physics (07.10.2024)
Published in The Journal of chemical physics (07.10.2024)
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Deriving the Hirshfeld partitioning using distance metrics
Heidar-Zadeh, Farnaz, Ayers, Paul W, Bultinck, Patrick
Published in The Journal of chemical physics (07.09.2014)
Published in The Journal of chemical physics (07.09.2014)
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A benchmark dataset for Hydrogen Combustion
Guan, Xingyi, Das, Akshaya, Stein, Christopher J., Heidar-Zadeh, Farnaz, Bertels, Luke, Liu, Meili, Haghighatlari, Mojtaba, Li, Jie, Zhang, Oufan, Hao, Hongxia, Leven, Itai, Head-Gordon, Martin, Head-Gordon, Teresa
Published in Scientific data (17.05.2022)
Published in Scientific data (17.05.2022)
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