Publications by authors named "SB Trickey"

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Removing Orbital-Dependence to Improve Exchange-Correlation Functional Accuracy.
H Francisco, Antonio C Cancio, S B Trickey

J Phys Chem A· November 2025

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Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification.
Angel Albavera-Mata, Pawan Prakash, Jason B Gibson, Eric Fonseca, Sijin Ren, S B Trickey

J Chem Theory Comput· April 2025

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Magnetic and Thermodynamic Computations for Supramolecular Assemblies between a Cr(III) and Fe(III) Single-Ion Magnet and an Fe(II) Spin-Crossover Complex.
Angel Albavera-Mata, Shuanglong Liu, Hai-Ping Cheng, Richard G Hennig, S B Trickey

J Phys Chem A· December 2024

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Reworking the Tao-Mo Exchange-Correlation Functional. III. Improved Deorbitalization Strategy and Faithful Deorbitalization.
H Francisco, A C Cancio, S B Trickey

J Phys Chem A· July 2024

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Reworking the Tao-Mo exchange-correlation functional. II. De-orbitalization.
H Francisco, A C Cancio, S B Trickey

J Chem Phys· December 2023

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Reworking the Tao-Mo exchange-correlation functional. I. Reconsideration and simplification.
H Francisco, A C Cancio, S B Trickey

J Chem Phys· December 2023

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Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations.
Wenhui Mi, Kai Luo, S B Trickey, Michele Pavanello

Chem Rev· November 2023

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Transition Temperature for Spin-Crossover Materials with the Mean Value Ensemble Hubbard- Correction.
Angel Albavera-Mata, Richard G Hennig, S B Trickey

J Phys Chem A· September 2023

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All-electron APW+lo calculation of magnetic molecules with the SIRIUS domain-specific package.
Long Zhang, Anton Kozhevnikov, Thomas Schulthess, S B Trickey, Hai-Ping Cheng

J Chem Phys· June 2023

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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Andrew M Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Samuel B Trickey

Phys Chem Chem Phys· December 2022

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Mean Value Ensemble Hubbard- Correction for Spin-Crossover Molecules.
Angel Albavera-Mata, S B Trickey, Richard G Hennig

J Phys Chem Lett· December 2022

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Publisher's Note: "Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional" [J. Chem. Phys. 157, 114109 (2022)].
Javier Carmona-Espíndola, Anaid Flores, José L Gázquez, Alberto Vela, S B Trickey

J Chem Phys· October 2022

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Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional.
Javier Carmona-Espíndola, Anaid Flores, José L Gázquez, Alberto Vela, S B Trickey

J Chem Phys· September 2022

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Dipole Switching by Intramolecular Electron Transfer in Single-Molecule Magnetic Complex [MnO(OCR)(HO)].
Dmitry Skachkov, Shuang-Long Liu, Jia Chen, George Christou, Arthur F Hebard, Samuel B Trickey

J Phys Chem A· August 2022

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On the liquid-liquid phase transition of dense hydrogen.
Valentin V Karasiev, Joshua Hinz, S X Hu, S B Trickey

Nature· December 2021

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Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional.
Daniel Mejía-Rodríguez, S B Trickey

J Phys Chem A· November 2020

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Negative Electron Affinities and Derivative Discontinuity Contribution from a Generalized Gradient Approximation Exchange Functional.
Javier Carmona-Espíndola, José L Gázquez, Alberto Vela, S B Trickey

J Phys Chem A· February 2020

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Comment on "Regularized SCAN functional" [J. Chem. Phys. 150, 161101 (2019)].
D Mejía-Rodríguez, S B Trickey

J Chem Phys· November 2019

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Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance.
Javier Carmona-Espíndola, José L Gázquez, Alberto Vela, S B Trickey

J Chem Theory Comput· January 2019

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Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions.
Valentin V Karasiev, James W Dufty, S B Trickey

Phys Rev Lett· February 2018

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Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.
Wuming Zhu, S B Trickey

J Chem Phys· December 2017

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Random phase approximation with second-order screened exchange for current-carrying atomic states.
Wuming Zhu, Liang Zhang, S B Trickey

J Chem Phys· December 2016

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PUPIL: A Software Integration System for Multi-Scale QM/MM-MD Simulations and Its Application to Biomolecular Systems.
Juan Torras, Benjamin P Roberts, Gustavo M Seabra, Samuel B Trickey

Adv Protein Chem Struct Biol· July 2016

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Importance of finite-temperature exchange correlation for warm dense matter calculations.
Valentin V Karasiev, Lázaro Calderín, S B Trickey

Phys Rev E· June 2016

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Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential.
Javier Carmona-Espíndola, José L Gázquez, Alberto Vela, S B Trickey

J Chem Phys· February 2015

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