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Journal Articles

Revealing the role of local octahedral distortions in hybrid halide perovskites through physical-informed data-driven machine learning

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Xian Chen, Zhe-Ning Chen, Tianmin Wu, Jun Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194703 (2025)
https://doi.org/10.1063/5.0265265
Published: May 2025
View articletitled, Revealing the role of local octahedral distortions in hybrid halide perovskites through physical-informed data-driven machine learning
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Journal Articles

Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning

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Simon León Krug, Danish Khan, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044101 (2025)
https://doi.org/10.1063/5.0241872
Published: January 2025
View articletitled, Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning
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Journal Articles

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

Open Access
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 articletitled, Extending the definition of atomic basis sets to atoms with fractional nuclear charge
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Includes: Supplementary data
Journal Articles

CREST—A program for the exploration of low-energy molecular chemical space

Open Access
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, Johannes Gorges, Marcel Müller, Tim Neudecker, Christoph Plett, Sebastian Spicher, Pit Steinbach, Patryk A. Wesołowski, Felix Zeller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114110 (2024)
https://doi.org/10.1063/5.0197592
Published: March 2024
View articletitled, CREST—A program for the exploration of low-energy molecular chemical space
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Includes: Supplementary data
Journal Articles

Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm

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Jiaqi Yang, Panayotis Manganaris, Arun Mannodi-Kanakkithodi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064114 (2024)
https://doi.org/10.1063/5.0182543
Published: February 2024
View articletitled, Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm
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Includes: Supplementary data
Journal Articles

Transferability of atomic energies from alchemical decomposition

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Michael J. Sahre, Guido Falk von Rudorff, Philipp Marquetand, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054106 (2024)
https://doi.org/10.1063/5.0187298
Published: February 2024
View articletitled, Transferability of atomic energies from alchemical decomposition
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Includes: Supplementary data
Journal Articles

Synergy of semiempirical models and machine learning in computational chemistry

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Nikita Fedik, Benjamin Nebgen, Nicholas Lubbers, Kipton Barros, Maksim Kulichenko, Ying Wai Li, Roman Zubatyuk, Richard Messerly, Olexandr Isayev, Sergei Tretiak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 110901 (2023)
https://doi.org/10.1063/5.0151833
Published: September 2023
View articletitled, Synergy of semiempirical models and machine learning in computational chemistry
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Journal Articles

Determining best practices for using genetic algorithms in molecular discovery

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Brianna L. Greenstein, Danielle C. Elsey, Geoffrey R. Hutchison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 091501 (2023)
https://doi.org/10.1063/5.0158053
Published: September 2023
View articletitled, Determining best practices for using genetic algorithms in molecular discovery
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Includes: Supplementary data
Journal Articles

Mapping the frontier orbital energies of imidazolium-based cations using machine learning

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Pratik Dhakal, Wyatt Gassaway, Jindal K. Shah
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064513 (2023)
https://doi.org/10.1063/5.0155775
Published: August 2023
View articletitled, Mapping the frontier orbital energies of imidazolium-based cations using machine learning
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Includes: Supplementary data
Journal Articles

Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

Open Access
Stiv Llenga, Ganna Gryn’ova
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214116 (2023)
https://doi.org/10.1063/5.0151122
Published: June 2023
View articletitled, Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions
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Includes: Supplementary data
Journal Articles

Evaluation of tight-binding DFT performance for the description of organic photochromes properties

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Corentin Poidevin, Gwenhaël Duplaix-Rata, Karine Costuas, Arnaud Fihey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 074303 (2023)
https://doi.org/10.1063/5.0133418
Published: February 2023
View articletitled, Evaluation of tight-binding DFT performance for the description of organic photochromes properties
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Includes: Supplementary data
Journal Articles

Ligand additivity relationships enable efficient exploration of transition metal chemical space

Open Access
Naveen Arunachalam, Stefan Gugler, Michael G. Taylor, Chenru Duan, Aditya Nandy, Jon Paul Janet, Ralf Meyer, Jonas Oldenstaedt, Daniel B. K. Chu, Heather J. Kulik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184112 (2022)
https://doi.org/10.1063/5.0125700
Published: November 2022
View articletitled, Ligand additivity relationships enable efficient exploration of transition metal chemical space
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Includes: Supplementary data
Journal Articles

Broad chemical transferability in structure-based coarse-graining

Open Access
Kiran H. Kanekal, Joseph F. Rudzinski, Tristan Bereau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 104102 (2022)
https://doi.org/10.1063/5.0104914
Published: September 2022
View articletitled, Broad chemical transferability in structure-based coarse-graining
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Includes: Supplementary data
Journal Articles

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

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Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, Guido Falk von Rudorff, John A. Keith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204111 (2022)
https://doi.org/10.1063/5.0079487
Published: May 2022
View articletitled, Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen
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Includes: Supplementary data
Journal Articles

Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells

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Brianna L. Greenstein, Danielle C. Hiener, Geoffrey R. Hutchison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174107 (2022)
https://doi.org/10.1063/5.0087299
Published: May 2022
View articletitled, Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells
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Includes: Supplementary data
Journal Articles

Machine learned calibrations to high-throughput molecular excited state calculations

Open Access
Shomik Verma, Miguel Rivera, David O. Scanlon, Aron Walsh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 134116 (2022)
https://doi.org/10.1063/5.0084535
Published: April 2022
View articletitled, Machine learned calibrations to high-throughput molecular excited state calculations
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Includes: Supplementary data
Journal Articles

Representations and strategies for transferable machine learning improve model performance in chemical discovery

Open Access
Daniel R. Harper, Aditya Nandy, Naveen Arunachalam, Chenru Duan, Jon Paul Janet, Heather J. Kulik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 074101 (2022)
https://doi.org/10.1063/5.0082964
Published: February 2022
View articletitled, Representations and strategies for transferable machine learning improve model performance in chemical discovery
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Includes: Supplementary data
Journal Articles

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

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Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, Guido Falk von Rudorff, John A. Keith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 064106 (2022)
https://doi.org/10.1063/5.0079483
Published: February 2022
View articletitled, Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states
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Includes: Supplementary data
Journal Articles

Generating reaction trees with cascaded variational autoencoders

Open Access
Dai Hai Nguyen, Koji Tsuda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044117 (2022)
https://doi.org/10.1063/5.0076749
Published: January 2022
View articletitled, Generating reaction trees with cascaded variational autoencoders
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Includes: Supplementary data
Journal Articles

NNAIMQ: A neural network model for predicting QTAIM charges

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Miguel Gallegos, José Manuel Guevara-Vela, Ángel Martín Pendás
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 014112 (2022)
https://doi.org/10.1063/5.0076896
Published: January 2022
View articletitled, NNAIMQ: A neural network model for predicting QTAIM charges
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Includes: Supplementary data