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Journal Articles

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Tian Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 082503 (2024)
https://doi.org/10.1063/5.0216272
Published: August 2024
View article titled, A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
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Journal Articles

Extending the definition of atomic basis sets to atoms with fractional nuclear charge

Giorgio Domenichini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124107 (2024)
https://doi.org/10.1063/5.0196383
Published: March 2024
View article titled, Extending the definition of atomic basis sets to atoms with fractional nuclear charge
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Includes: Supplementary data
Journal Articles

Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment

Charlotte Titeca, Thomas-C. Jagau, Frank De Proft
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064115 (2024)
https://doi.org/10.1063/5.0180011
Published: February 2024
View article titled, Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment
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Includes: Supplementary data
Journal Articles

Connection between nuclear and electronic Fukui functions beyond frontier molecular orbitals

Javier Oller, Pablo Jaque
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124112 (2023)
https://doi.org/10.1063/5.0169403
Published: September 2023
View article titled, Connection between nuclear and electronic Fukui functions beyond frontier molecular orbitals
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Journal Articles

Quantum chemical descriptors based on semiempirical methods for large biomolecules

Igor B. Grillo, Gabriel A. Urquiza-Carvalho, Gerd B. Rocha
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 201001 (2023)
https://doi.org/10.1063/5.0132687
Published: May 2023
View article titled, Quantum chemical descriptors based on semiempirical methods for large biomolecules
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Journal Articles

Analytical approximation to the local softness and hypersoftness and to their applications as reactivity indicators

Piotr Ordon, Jarosław Zaklika, Jerzy Hładyszowski, Ludwik Komorowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174110 (2023)
https://doi.org/10.1063/5.0142656
Published: May 2023
View article titled, Analytical approximation to the local softness and hypersoftness and to their applications as reactivity indicators
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Includes: Supplementary data
Journal Articles

Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges

Charlotte Titeca, Frank De Proft, Thomas-C. Jagau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 214106 (2022)
https://doi.org/10.1063/5.0128503
Published: December 2022
View article titled, Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges
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Includes: Supplementary data
Journal Articles

Modeling magnesium surfaces and their dissolution in an aqueous environment using an implicit solvent model

Alex Aziz, Javier Carrasco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174702 (2022)
https://doi.org/10.1063/5.0087683
Published: May 2022
View article titled, Modeling magnesium surfaces and their dissolution in an aqueous environment using an implicit solvent model
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Includes: Supplementary data
Journal Articles

Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability

Thijs Stuyver, Connor W. Coley
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 084104 (2022)
https://doi.org/10.1063/5.0079574
Published: February 2022
View article titled, Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
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Includes: Supplementary data
Journal Articles

Eigenvalues of uncorrelated, density-difference matrices and the interpretation of Δ -self-consistent-field calculations

J. V. Ortiz, R. A. Zalik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 114122 (2020)
https://doi.org/10.1063/5.0019542
Published: September 2020
View article titled, Eigenvalues of uncorrelated, density-difference matrices and the interpretation of Δ -self-consistent-field calculations
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Journal Articles

What do we learn from the classical turning surface of the Kohn–Sham potential as electron number is varied continuously?

Tim Gould, Benjamin T. Liberles, John P. Perdew
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 054105 (2020)
https://doi.org/10.1063/1.5130693
Published: February 2020
View article titled, What do we learn from the classical turning surface of the Kohn–Sham potential as electron number is varied continuously?
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Journal Articles

Distinct dependence on size of Pt and Rh nanoclusters on graphene/Pt(111) in the decomposition of methanol-d4

Scilight
A. S. Ansari, Zhao-Ying Chern, Pei-Yang Cai, Yen-Wen Huang, Guan-Jr Liao, Jeng-Han Wang, Meng-Fan Luo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 224707 (2019)
https://doi.org/10.1063/1.5125464
Published: December 2019
View article titled, Distinct dependence on size of Pt and Rh nanoclusters on graphene/Pt(111) in the decomposition of methanol-d<sub>4</sub>
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Includes: Supplementary data
Journal Articles

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate

Piotr Ordon, Ludwik Komorowski, Mateusz Jedrzejewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 134109 (2017)
https://doi.org/10.1063/1.4995028
Published: October 2017
View article titled, Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate
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Includes: Supplementary data
Journal Articles

Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation

Pan-Pan Zhou, Shubin Liu, Paul W. Ayers, Rui-Qin Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 134303 (2017)
https://doi.org/10.1063/1.5004406
Published: October 2017
View article titled, Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation
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Includes: Supplementary data
Journal Articles

Introducing new reactivity descriptors: “Bond reactivity indices.” Comparison of the new definitions and atomic reactivity indices

Jesús Sánchez-Márquez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 194105 (2016)
https://doi.org/10.1063/1.4967293
Published: November 2016
View article titled, Introducing new reactivity descriptors: “Bond reactivity indices.” Comparison of the new definitions and atomic reactivity indices
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Includes: Supplementary data
Journal Articles

Local and linear chemical reactivity response functions at finite temperature in density functional theory

Marco Franco-Pérez, Paul W. Ayers, José L. Gázquez, Alberto Vela
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 244117 (2015)
https://doi.org/10.1063/1.4938422
Published: December 2015
View article titled, Local and linear chemical reactivity response functions at finite temperature in density functional theory
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Journal Articles

Efficient algorithms for Hirshfeld-I charges

Kati Finzel, Ángel Martín Pendás, Evelio Francisco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 084115 (2015)
https://doi.org/10.1063/1.4929469
Published: August 2015
View article titled, Efficient algorithms for Hirshfeld-I charges
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Journal Articles

Electronic chemical response indexes at finite temperature in the canonical ensemble

Marco Franco-Pérez, José L. Gázquez, Alberto Vela
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 024112 (2015)
https://doi.org/10.1063/1.4923260
Published: July 2015
View article titled, Electronic chemical response indexes at finite temperature in the canonical ensemble
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Journal Articles

Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

DaDi Zhang, Xiao Zheng, Chen Li, Weitao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 154113 (2015)
https://doi.org/10.1063/1.4918347
Published: April 2015
View article titled, Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory
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Includes: Supplementary data
Journal Articles

Reaction mechanisms and kinetics of the iminovinylidene radical with NO: Ab initio study

Ming-Kai Hsiao, Yi-Hua Chung, Yu-Ming Hung, Hui-Lung Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 204316 (2014)
https://doi.org/10.1063/1.4876015
Published: May 2014
View article titled, Reaction mechanisms and kinetics of the iminovinylidene radical with NO: <em>Ab initio</em> study
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Includes: Supplementary data