Authors: Shi, Yi¹ (AUTHOR), Shi, Yuming² (AUTHOR), Wasserman, Adam^1,2 (AUTHOR) awasser@purdue.edu

Superior Title: Journal of Chemical Physics. 12/14/2023, Vol. 159 Issue 22, p1-10. 10p.

Subject Terms: *DENSITY functional theory, *DENSITY matrices, *RENORMALIZATION group, *ELECTRON density, *ELECTRONIC systems

Authors: Remme, R.¹ (AUTHOR) roman.remme@iwr.uni-heidelberg.de, Kaczun, T.¹ (AUTHOR), Scheurer, M.¹ (AUTHOR), Dreuw, A.¹ (AUTHOR), Hamprecht, F. A.¹ (AUTHOR)

Superior Title: Journal of Chemical Physics. 10/14/2023, Vol. 159 Issue 14, p1-13. 13p.

Subject Terms: *DENSITY functional theory, *KINETIC energy, *DEEP learning, *ELECTRON kinetic energy, *FILTERS & filtration, *ELECTRON density

Authors: Ordon, Piotr¹ (AUTHOR) piotr.ordon@upwr.edu.pl, Zaklika, Jarosław² (AUTHOR) biojarek@gmail.com, Hładyszowski, Jerzy³ (AUTHOR) jhladysz@wp.pl, Komorowski, Ludwik² (AUTHOR) ludwik.komorowski@pwr.edu.pl

Superior Title: Journal of Chemical Physics. May2023, Vol. 158 Issue 17, p1-15. 15p.

Subject Terms: *ELECTRON density, *DENSITY functional theory, *CHEMICAL potential

Authors: Mondal, Sukanta¹ (AUTHOR) sukanta.mail13@gmail.com

Superior Title: Journal of Computational Chemistry. 6/30/2024, Vol. 45 Issue 17, p1434-1443. 10p.

Subject Terms: *SMALL molecules, *DENSITY functional theory, *NATURAL orbitals, *ELECTRON density, *ORBITAL interaction, *FRONTIER orbitals, *TRANSGLUTAMINASES

Authors: Seth, Ritu¹ (AUTHOR), Jose, D. Amilan² (AUTHOR), Yadav, Santosh Kumar¹ (AUTHOR), Kumar, Rajneesh¹ (AUTHOR), Singh, Ajeet¹ (AUTHOR) ajeetmolecule@gmail.com

Superior Title: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Dec2022, Vol. 141 Issue 12, p1-11. 11p.

Subject Terms: *TIME-dependent density functional theory, *MOLECULAR orbitals, *DENSITY functional theory, *CHARGE exchange, *ELECTRON density

Authors: Toksumakov, A. N.¹ (AUTHOR) adilet.toksumakov@phystech.edu, Baidyshev, V. S.¹ (AUTHOR), Kvashnin, D. G.¹ (AUTHOR), Popov, Z. I.¹ (AUTHOR)

Superior Title: JETP Letters. Mar2023, Vol. 117 Issue 6, p441-448. 8p.

Subject Terms: *MOLECULAR dynamics, *DENSITY functional theory, *ELECTRON density, *MOLECULAR spectra, *BAND gaps, *COVALENT bonds

Authors: Rahmatpour, E.¹ (AUTHOR), Esmaeili, A.¹ (AUTHOR) a.esmaeili@urmia.ac.ir

Superior Title: Scientific Reports. 2/8/2024, Vol. 14 Issue 1, p1-15. 15p.

Subject Terms: *ELECTRON density, *DENSITY functional theory, *ZERO point energy, *DENSITY functionals, *IONIZATION energy, *ELECTRON configuration

Authors: Huang, Chibao^1,2 (AUTHOR) huangchibao@163.com, Wang, Qian¹ (AUTHOR) wang@zync.edu.cn, Yan, Xiong¹ (AUTHOR)

Superior Title: ChemistrySelect. 1/8/2024, Vol. 9 Issue 1, p1-5. 5p.

Subject Terms: *FLUORESCENCE, *DENSITY functional theory, *ELECTRON density, *CYANO group, *CYTOTOXINS

Authors: Manzhos, Sergei, Lüder, Johann, Ihara, Manabu

Superior Title: Journal of Chemical Physics; 12/21/2023, Vol. 159 Issue 23, p1-10, 10p

Subject Terms: KINETIC energy, MACHINE learning, ENERGY density, KRIGING, ELECTRON density, DENSITY functional theory

Authors: Roy, Pierre-Olivier, Henkes, Tobias, Ernzerhof, Matthias

Superior Title: Journal of Chemical Physics; 2023, Vol. 159 Issue 15, p1-10, 10p

Subject Terms: SCHRODINGER equation, ELECTRON density, WAVE functions, DENSITY functional theory, KINETIC energy

Authors: Liu, Shubin^1,2 (AUTHOR) shubin@email.unc.edu

Superior Title: Journal of Chemical Physics. 9/14/2022, Vol. 157 Issue 10, p1-8. 8p.

Subject Terms: *DENSITY functional theory, *FISHER information, *ELECTRON density

Authors: Zhang, Kui¹ (AUTHOR), Wasserman, Adam^1,2 (AUTHOR) awasser@purdue.edu

Superior Title: Journal of Chemical Physics. 6/14/2022, Vol. 156 Issue 22, p1-11. 11p.

Subject Terms: *DENSITY functional theory, *DIATOMIC molecules, *ELECTRON density, *HETERONUCLEAR diatomic molecules, *DIPOLE moments, *ELECTRONEGATIVITY

Authors: Hasebe, Masatoshi¹ (AUTHOR), Tsutsumi, Takuro^2,3 (AUTHOR), Taketsugu, Tetsuya^2,4 (AUTHOR), Tsuneda, Takao^2,5 (AUTHOR) takaotsuneda@sci.hokudai.ac.jp

Superior Title: Journal of Computational Chemistry. 12/5/2023, Vol. 44 Issue 31, p2391-2403. 13p.

Subject Terms: *PHOTOIONIZATION cross sections, *DENSITY functional theory, *ELECTRON density, *MOLECULES, *PHOTOIONIZATION, *KINETIC energy

Authors: Shyichuk, Andrii¹ (AUTHOR) andrii.shyichuk@uwr.edu.pl

Superior Title: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials. Dec2023, Vol. 79 Issue 6, p437-449. 13p.

Subject Terms: *TIME-dependent density functional theory, *LUTETIUM compounds, *LUTETIUM, *ELECTRON traps, *CHARGE transfer, *ELECTRONIC excitation, *ELECTRON density

Authors: Xue, Rou¹ (AUTHOR) xuer682@163.com, Jiang, Wen¹ (AUTHOR) hx036044@163.com, He, Xing¹ (AUTHOR), Xiong, Huihui² (AUTHOR) xionghui8888@126.com, Xie, Gang³ (AUTHOR) gangxie@sina.com, Nie, Zhifeng¹ (AUTHOR) jiangw123@kmu.edu.cn

Superior Title: Molecules. Oct2023, Vol. 28 Issue 20, p7137. 21p.

Subject Terms: *DENSITY functional theory, *BAND gaps, *PHYSISORPTION, *ADSORPTION (Chemistry), *ELECTRON density, *TRANSITION metal oxides, *MONOMOLECULAR films

Authors: Wang, Zhi-yao¹ (AUTHOR), Fang, Zhi-gang¹ (AUTHOR) Lnfzg@163.com, Liu, Li-e¹ (AUTHOR), Wu, Ting-hui¹ (AUTHOR)

Superior Title: Journal of Molecular Modeling. Oct2023, Vol. 29 Issue 10, p1-15. 15p.

Subject Terms: *DENSITY functional theory, *CHEMICAL bonds, *ELECTRON delocalization, *ATOMIC clusters, *ELECTRON density, *MOLECULAR polarizability, *PARTITION coefficient (Chemistry)

Authors: Sanders, T. J., Allen, J. L., Horvat, J., Lewis, R. A.

Superior Title: Journal of Chemical Physics; 9/14/2023, Vol. 159 Issue 10, p1-7, 7p

Subject Terms: TERAHERTZ spectroscopy, SYNCHROTRON radiation, DENSITY functionals, ELECTRON density, DENSITY functional theory, LOW temperatures

Authors: Wu, Jiang, Pun, Sai-Mang, Zheng, Xiao, Chen, GuanHua

Superior Title: Journal of Chemical Physics; 9/7/2023, Vol. 159 Issue 9, p1-18, 18p

Subject Terms: MACHINE learning, KNOWLEDGE transfer, ELECTRON density, DENSITY functional theory, DEEP learning, ENERGY density, SMALL molecules

Authors: Kumar, Shashikant^1,2 (AUTHOR), Sadigh, Babak¹ (AUTHOR), Zhu, Siya^1,3 (AUTHOR), Suryanarayana, Phanish² (AUTHOR), Hamel, Sebastian¹ (AUTHOR), Gallagher, Brian⁴ (AUTHOR), Bulatov, Vasily⁵ (AUTHOR), Klepeis, John¹ (AUTHOR), Samanta, Amit¹ (AUTHOR) samanta1@llnl.gov

Superior Title: Journal of Chemical Physics. 1/14/2022, Vol. 156 Issue 2, p1-14. 14p.

Subject Terms: *ELECTRON kinetic energy, *DENSITY functional theory, *ELECTRON density, *NONLINEAR regression, *KINETIC energy, *PARAMETERIZATION

Authors: Tang, Lingkai¹ (AUTHOR) hjpcdu@163.com, Luo, Yafei² (AUTHOR), Sun, Guangzhou¹ (AUTHOR), Jiang, Yu¹ (AUTHOR), Luo, Wenqin¹ (AUTHOR), Yue, Xinru¹ (AUTHOR), Zhang, Zhigang¹ (AUTHOR), Zhang, Chunran¹ (AUTHOR), Hu, Jianping¹ (AUTHOR)

Superior Title: New Journal of Chemistry. 8/14/2023, Vol. 47 Issue 30, p14418-14429. 12p.

Subject Terms: *QUANTUM dots, *TIME-dependent density functional theory, *PHOSPHORESCENCE, *SPIN-orbit coupling, *ELECTRON density, *DECAY constants, *GRAPHENE, *DENSITY functional theory