| Year |
Citation |
Score |
| 2024 |
Chuiko V, Richards ADS, Sánchez-Díaz G, Martínez-González M, Sanchez W, B Da Rosa G, Richer M, Zhao Y, Adams W, Johnson PA, Heidar-Zadeh F, Ayers PW. ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals. The Journal of Chemical Physics. 161. PMID 39373207 DOI: 10.1063/5.0219015 |
0.546 |
|
| 2024 |
Kim TD, Pujal L, Richer M, van Zyl M, Martínez-González M, Tehrani A, Chuiko V, Sánchez-Díaz G, Sanchez W, Adams W, Huang X, Kelly BD, Vöhringer-Martinez E, Verstraelen T, Heidar-Zadeh F, et al. GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions. The Journal of Chemical Physics. 161. PMID 39077908 DOI: 10.1063/5.0216776 |
0.671 |
|
| 2024 |
Richer M, Heidar-Zadeh F, Ríos-Gutiérrez M, Yang XD, Ayers PW. Spin-Polarized Conceptual Density Functional Theory from the Convex Hull. Journal of Chemical Theory and Computation. 20: 4616-4628. PMID 38819213 DOI: 10.1021/acs.jctc.4c00213 |
0.634 |
|
| 2024 |
Tehrani A, Yang XD, Martínez-González M, Pujal L, Hernández-Esparza R, Chan M, Vöhringer-Martinez E, Verstraelen T, Ayers PW, Heidar-Zadeh F. Grid: A Python library for molecular integration, interpolation, differentiation, and more. The Journal of Chemical Physics. 160. PMID 38748031 DOI: 10.1063/5.0202240 |
0.637 |
|
| 2024 |
Chan M, Verstraelen T, Tehrani A, Richer M, Yang XD, Kim TD, Vöhringer-Martinez E, Heidar-Zadeh F, Ayers PW. The tale of HORTON: Lessons learned in a decade of scientific software development. The Journal of Chemical Physics. 160. PMID 38651814 DOI: 10.1063/5.0196638 |
0.619 |
|
| 2023 |
Tehrani A, Anderson JSM, Chakraborty D, Rodriguez-Hernandez JI, Thompson DC, Verstraelen T, Ayers PW, Heidar-Zadeh F. An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions. Journal of Computational Chemistry. 44: 1998-2015. PMID 37526138 DOI: 10.1002/jcc.27170 |
0.783 |
|
| 2022 |
Kim TD, Richer M, Sánchez-Díaz G, Miranda-Quintana RA, Verstraelen T, Heidar-Zadeh F, Ayers PW. Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry. Journal of Computational Chemistry. PMID 36440947 DOI: 10.1002/jcc.27034 |
0.663 |
|
| 2022 |
Miranda-Quintana RA, Heidar-Zadeh F, Fias S, Chapman AEA, Liu S, Morell C, Gómez T, Cárdenas C, Ayers PW. Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles. Frontiers in Chemistry. 10: 929464. PMID 35936089 DOI: 10.3389/fchem.2022.929464 |
0.703 |
|
| 2022 |
Miranda-Quintana RA, Heidar-Zadeh F, Fias S, Chapman AEA, Liu S, Morell C, Gómez T, Cárdenas C, Ayers PW. Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents. Frontiers in Chemistry. 10: 906674. PMID 35769444 DOI: 10.3389/fchem.2022.906674 |
0.711 |
|
| 2022 |
Pujal L, van Zyl M, Vöhringer-Martinez E, Verstraelen T, Bultinck P, Ayers PW, Heidar-Zadeh F. Constrained iterative Hirshfeld charges: A variational approach. The Journal of Chemical Physics. 156: 194109. PMID 35597660 DOI: 10.1063/5.0089466 |
0.633 |
|
| 2020 |
Verstraelen T, Adams W, Pujal L, Tehrani A, Kelly BD, Macaya L, Meng F, Richer M, Hernández-Esparza R, Yang XD, Chan M, Kim TD, Cools-Ceuppens M, Chuiko V, Vöhringer-Martinez E, ... ... Heidar-Zadeh F, et al. IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. Journal of Computational Chemistry. PMID 33368350 DOI: 10.1002/jcc.26468 |
0.712 |
|
| 2019 |
Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, et al. Nine questions on energy decomposition analysis. Journal of Computational Chemistry. PMID 31251411 DOI: 10.1002/Jcc.26003 |
0.604 |
|
| 2019 |
Miranda-Quintana RA, Kim TD, Heidar-Zadeh F, Ayers PW. On the impossibility of unambiguously selecting the best model for fitting data Journal of Mathematical Chemistry. 57: 1755-1769. DOI: 10.1007/S10910-019-01035-Y |
0.591 |
|
| 2018 |
Miranda-Quintana RA, Heidar-Zadeh F, Ayers PW. Elementary Derivation of the "|Δμ| Big Is Good" Rule. The Journal of Physical Chemistry Letters. 4344-4348. PMID 29944379 DOI: 10.1021/Acs.Jpclett.8B01312 |
0.652 |
|
| 2018 |
Heidar-Zadeh F, Ayers PW, Verstraelen T, Vinogradov I, Vöhringer-Martinez E, Bultinck P. Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. The Journal of Physical Chemistry. A. PMID 29148815 DOI: 10.1021/Acs.Jpca.7B08966 |
0.645 |
|
| 2018 |
Ayers PW, Fias S, Heidar-Zadeh F. The axiomatic approach to chemical concepts Computational and Theoretical Chemistry. 1142: 83-87. DOI: 10.1016/J.Comptc.2018.09.006 |
0.665 |
|
| 2018 |
Anderson JS, Heidar-Zadeh F, Ayers PW. Breaking the curse of dimension for the electronic Schrödinger equation with functional analysis Computational and Theoretical Chemistry. 1142: 66-77. DOI: 10.1016/J.Comptc.2018.08.017 |
0.667 |
|
| 2017 |
Heidar-Zadeh F, Ayers PW, Bultinck P. Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods. Journal of Molecular Modeling. 23: 348. PMID 29164339 DOI: 10.1007/S00894-017-3514-6 |
0.683 |
|
| 2017 |
Fias S, Heidar-Zadeh F, Anderson JSM, Ayers PW, Parr RG. A reference-free stockholder partitioning method based on the force on electrons. Journal of Computational Chemistry. PMID 29151263 DOI: 10.1002/Jcc.25114 |
0.747 |
|
| 2017 |
Fias S, Heidar-Zadeh F, Geerlings P, Ayers PW. Chemical transferability of functional groups follows from the nearsightedness of electronic matter. Proceedings of the National Academy of Sciences of the United States of America. 114: 11633-11638. PMID 29078266 DOI: 10.1073/Pnas.1615053114 |
0.667 |
|
| 2017 |
Franco-Pérez M, Heidar-Zadeh F, Ayers PW, Gázquez JL, Vela A. Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case. Physical Chemistry Chemical Physics : Pccp. PMID 28429010 DOI: 10.1039/C7Cp00224F |
0.622 |
|
| 2017 |
Johnson PA, Limacher PA, Kim TD, Richer M, Miranda-Quintana RA, Heidar-Zadeh F, Ayers PW, Bultinck P, De Baerdemacker S, Van Neck D. Strategies for extending geminal-based wavefunctions: Open shells and beyond Computational and Theoretical Chemistry. 1116: 207-219. DOI: 10.1016/J.Comptc.2017.05.010 |
0.683 |
|
| 2017 |
Heidar-Zadeh F, Ayers PW. Fuzzy atoms in molecules from Bregman divergences Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2114-Y |
0.677 |
|
| 2017 |
Heidar-Zadeh F, Vinogradov I, Ayers PW. Hirshfeld partitioning from non-extensive entropies Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2077-Z |
0.666 |
|
| 2016 |
Heidar-Zadeh F, Miranda-Quintana RA, Verstraelen T, Bultinck P, Ayers PW. When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory. Journal of Chemical Theory and Computation. 12: 5777-5787. PMID 27951679 DOI: 10.1021/Acs.Jctc.6B00494 |
0.695 |
|
| 2016 |
Cárdenas C, Heidar-Zadeh F, Ayers PW. Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series. Physical Chemistry Chemical Physics : Pccp. 18: 25721-25734. PMID 27711480 DOI: 10.1039/C6Cp04533B |
0.724 |
|
| 2016 |
Yang XD, Patel AH, Miranda-Quintana RA, Heidar-Zadeh F, González-Espinoza CE, Ayers PW. Communication: Two types of flat-planes conditions in density functional theory. The Journal of Chemical Physics. 145: 031102. PMID 27448863 DOI: 10.1063/1.4958636 |
0.754 |
|
| 2016 |
Verstraelen T, Vandenbrande S, Heidar-Zadeh F, Vanduyfhuys L, Van Speybroeck V, Waroquier M, Ayers PW. Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development. Journal of Chemical Theory and Computation. PMID 27385073 DOI: 10.1021/Acs.Jctc.6B00456 |
0.7 |
|
| 2016 |
Heidar-Zadeh F, Richer M, Fias S, Miranda-Quintana RA, Chan M, Franco-Pérez M, González-Espinoza CE, Kim TD, Lanssens C, Patel AHG, Yang XD, Vöhringer-Martinez E, Cárdenas C, Verstraelen T, Ayers PW. An explicit approach to conceptual density functional theory descriptors of arbitrary order Chemical Physics Letters. 660: 307-312. DOI: 10.1016/J.Cplett.2016.07.039 |
0.679 |
|
| 2016 |
Heidar-Zadeh F, Fias S, Vöhringer-Martinez E, Verstraelen T, Ayers PW. The local response of global descriptors Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-016-2036-0 |
0.581 |
|
| 2015 |
Heidar-Zadeh F, Ayers PW. How pervasive is the Hirshfeld partitioning? The Journal of Chemical Physics. 142: 044107. PMID 25637969 DOI: 10.1063/1.4905123 |
0.681 |
|
| 2014 |
Heidar-Zadeh F, Ayers PW, Bultinck P. Deriving the Hirshfeld partitioning using distance metrics. The Journal of Chemical Physics. 141: 094103. PMID 25194360 DOI: 10.1063/1.4894228 |
0.673 |
|
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