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Journal Articles
Revealing the role of local octahedral distortions in hybrid halide perovskites through physical-informed data-driven machine learning
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 194703 (2025)
Published: May 2025
Journal Articles
Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 044101 (2025)
Published: January 2025
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 124107 (2024)
Published: March 2024
Includes: Supplementary data
Journal Articles
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)
Published: March 2024
Includes: Supplementary data
Journal Articles
Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 064114 (2024)
Published: February 2024
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 054106 (2024)
Published: February 2024
Includes: Supplementary data
Journal Articles
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)
Published: September 2023
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 091501 (2023)
Published: September 2023
Includes: Supplementary data
Journal Articles
Mapping the frontier orbital energies of imidazolium-based cations using machine learning
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 064513 (2023)
Published: August 2023
Includes: Supplementary data
Journal Articles
Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 214116 (2023)
Published: June 2023
Includes: Supplementary data
Journal Articles
Evaluation of tight-binding DFT performance for the description of organic photochromes properties
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 074303 (2023)
Published: February 2023
Includes: Supplementary data
Journal Articles
Ligand additivity relationships enable efficient exploration of transition metal chemical space
Open AccessNaveen 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)
Published: November 2022
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 157, 104102 (2022)
Published: September 2022
Includes: Supplementary data
Journal Articles
Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 204111 (2022)
Published: May 2022
Includes: Supplementary data
Journal Articles
Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 174107 (2022)
Published: May 2022
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 134116 (2022)
Published: April 2022
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 074101 (2022)
Published: February 2022
Includes: Supplementary data
Journal Articles
Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 064106 (2022)
Published: February 2022
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 044117 (2022)
Published: January 2022
Includes: Supplementary data
Journal Articles
NNAIMQ: A neural network model for predicting QTAIM charges
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 014112 (2022)
Published: January 2022
Includes: Supplementary data
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