Authors: Barthes, Antoine¹ (AUTHOR), Bernet, Thomas² (AUTHOR), Grégoire, David^1,3 (AUTHOR), Miqueu, Christelle¹ (AUTHOR) christelle.miqueu@univ-pau.fr

Superior Title: Journal of Chemical Physics. 2/7/2024, Vol. 160 Issue 5, p1-21. 21p.

Subject Terms: *DENSITY functional theory, *PERTURBATION theory, *CHEMICAL bonds, *FLUIDS, *FOURIER transforms

Authors: He, Xin¹ (AUTHOR), Lu, Tian² (AUTHOR), Rong, Chunying³ (AUTHOR), Liu, Shubin^4,5 (AUTHOR) shubin@email.unc.edu, Ayers, Paul W.⁶ (AUTHOR) ayers@mcmaster.ca, Liu, Wenjian¹ (AUTHOR) liuwj@sdu.edu.cn

Superior Title: Journal of Chemical Physics. 8/7/2023, Vol. 159 Issue 5, p1-12. 12p.

Subject Terms: *DENSITY functional theory, *UNCERTAINTY (Information theory), *FISHER information, *CHEMICAL bonds, *DENSITY functionals

Authors: Merinov, V. B.¹ (AUTHOR) merinov.v.b@gmail.com

Superior Title: Russian Physics Journal. Apr2023, Vol. 65 Issue 12, p2109-2119. 11p.

Subject Terms: *TIME-dependent density functional theory, *DIMERS, *VAN der Waals forces, *OPTICAL properties, *ULTRAVIOLET spectra, *DENSITY functional theory, *CHEMICAL bonds, *NITROGEN

Authors: Song, Qiang¹ (AUTHOR) song8023qiang@163.com, Tong, Xiong¹ (AUTHOR), Dai, Pulin¹ (AUTHOR), Xie, Xian¹ (AUTHOR), Xie, Ruiqi¹ (AUTHOR), Fan, Peiqiang¹ (AUTHOR), Ma, Yuanlin¹ (AUTHOR), Chen, Hang¹ (AUTHOR) 15125725120@163.com

Superior Title: Molecules. Apr2024, Vol. 29 Issue 7, p1490. 13p.

Subject Terms: *PYRRHOTITE, *DENSITY functional theory, *COVALENT bonds, *CHEMICAL bonds

Authors: Ugolotti, Aldo¹ (AUTHOR) aldo.ugolotti@unimib.it, Dolce, Mirko¹ (AUTHOR), Di Valentin, Cristiana^1,2 (AUTHOR) cristiana.divalentin@unimib.it

Superior Title: Nanomaterials (2079-4991). Feb2024, Vol. 14 Issue 3, p261. 17p.

Subject Terms: *DENSITY functional theory, *VITAMIN C, *NANOTUBES, *TITANIUM dioxide, *CHEMICAL bonds

Authors: Duan, Zhanjiang¹ (AUTHOR), Shi, Shunping¹ (AUTHOR) shishunping13@cdut.edu.cn, Zhao, Xiaofeng¹ (AUTHOR) zhaoxiaofeng@cdut.edu.cn, Jiang, Jing¹ (AUTHOR), Yao, Chunyu¹ (AUTHOR), Li, Xia¹ (AUTHOR), Chen, Deliang² (AUTHOR)

Superior Title: International Journal of Hydrogen Energy. Jan2024:Part A, Vol. 51, p1265-1278. 14p.

Subject Terms: *DENSITY functional theory, *WATER clusters, *METAL clusters, *MOLECULES, *CHEMICAL bonds, *SINGLE molecules

Authors: Divya, P.¹, Muthuraja, P.², Dhandapani, M.², Jothy, V. Bena³ benaezhil@yahoo.com

Superior Title: Spectroscopy Letters. 2022, Vol. 55 Issue 5, p362-372. 11p.

Subject Terms: *HYDROGEN bonding interactions, *DENSITY functional theory, *CHEMICAL bonds, *MOLECULAR interactions, *METHYL parathion, *FENITROTHION, *AZO dyes, *EXPLOSIVES

Authors: Ariyarathna, Isuru R.¹ (AUTHOR), Duan, Chenru^1,2 (AUTHOR), Kulik, Heather J.¹ (AUTHOR) hjkulik@mit.edu

Superior Title: Journal of Chemical Physics. 5/14/2022, Vol. 156 Issue 18, p1-10. 10p.

Subject Terms: *CHEMICAL bonds, *DENSITY functional theory, *CHEMICAL equilibrium, *EXCITED states, *ANALYTICAL chemistry, *DELAYED fluorescence

Authors: Hurtado, R. Britto¹ (AUTHOR) ricardoabritto@gmail.com, Delgado-Beleño, Y.² (AUTHOR), Martínez-Nuñez, C. E.² (AUTHOR), Heredia-Cancino, J. A.³ (AUTHOR), Cortez-Valadez, M.⁴ (AUTHOR), Flores-Acosta, M.¹ (AUTHOR)

Superior Title: Applied Physics A: Materials Science & Processing. Apr2022, Vol. 128 Issue 4, p1-8. 8p. 3 Diagrams, 2 Charts, 2 Graphs.

Subject Terms: *DENSITY functional theory, *SERS spectroscopy, *CHEMICAL bonds, *BINDING energy

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: Cheng, YingXing, Verstraelen, Toon

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

Subject Terms: MOLECULAR polarizability, MOLECULAR shapes, DISPERSION (Chemistry), DENSITY functional theory, CHEMICAL bonds, INTERMOLECULAR forces

Authors: Busch, Michael, Sotoudeh, Mohsen

Superior Title: Journal of Chemical Physics; 7/21/2023, Vol. 159 Issue 3, p1-10, 10p

Subject Terms: RADICAL cations, HYDROGEN bonding, CHEMICAL structure, CHEMICAL bonds, DENSITY functional theory, PROTON transfer reactions

Authors: Lewis, Conrad¹ (AUTHOR), Proynov, Emil^1,2 (AUTHOR), Yu, Jianguo¹ (AUTHOR), Kong, Jing^1,2 (AUTHOR) jing.kong@mtsu.edu

Superior Title: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Mar2022, Vol. 141 Issue 3, p1-13. 13p.

Subject Terms: *DENSITY functionals, *DENSITY functional theory, *ELECTRONS, *ADDITION reactions, *CHEMICAL bonds

Authors: Tatevosyan, M. M.¹ (AUTHOR), Zhukova, T. N.² (AUTHOR) tdanil1982@yandex.ru, Vlasenko, V. G.¹ (AUTHOR)

Superior Title: Journal of Structural Chemistry. Nov2021, Vol. 62 Issue 11, p1684-1693. 10p.

Subject Terms: *X-ray photoelectron spectroscopy, *DENSITY functional theory, *ELECTRONIC structure, *CHEMICAL bonds, *DENSITY of states

Authors: Bakulin, A. V.¹ (AUTHOR) bakulin@ispms.tsc.ru, Kulkov, S. S.¹ (AUTHOR), Kulkova, S. E.¹ (AUTHOR)

Superior Title: Russian Physics Journal. Aug2021, Vol. 64 Issue 4, p590-598. 9p.

Subject Terms: *METALLIC oxides, *DENSITY functional theory, *CHEMICAL bonds, *ELECTRON density, *ATOMIC structure

Authors: Anders, Jennifer¹ (AUTHOR) jennifer.anders@fu-berlin.de, Wiedenhaupt, Henrik¹ (AUTHOR), Kreuter, Florian² (AUTHOR), Tonner‐Zech, Ralf² (AUTHOR), Paulus, Beate¹ (AUTHOR)

Superior Title: Journal of Computational Chemistry. 9/30/2023, Vol. 44 Issue 25, p1986-1997. 12p.

Subject Terms: *CHEMICAL bonds, *DENSITY functional theory, *HYDROGEN bonding, *COVALENT bonds, *CHLORINE

Authors: Fedorova, Irina V.¹ (AUTHOR) fiv@isc-ras.ru, Safonova, Lyubov P.¹ (AUTHOR)

Superior Title: Journal of Molecular Modeling. Aug2023, Vol. 29 Issue 8, p1-15. 15p.

Subject Terms: *SULFONIC acids, *DENSITY functional theory, *PROTON affinity, *ACID-base chemistry, *CHEMICAL bonds

Authors: Muya, Jules Tshishimbi¹ (AUTHOR), Donald, Kelling J.² (AUTHOR), Ceulemans, Arnout³ (AUTHOR), Parish, Carol² (AUTHOR) cparish@richmond.edu

Superior Title: Journal of Chemical Physics. 4/28/2021, Vol. 154 Issue 16, p1-13. 13p.

Subject Terms: *CHEMICAL bonds, *DENSITY functional theory, *ELECTRIC potential, *GROUP theory

Authors: Delgado-Callico, Laia¹ (AUTHOR), Ferrari, Piero² (AUTHOR), Bakker, Joost M.³ (AUTHOR), Baletto, Francesca¹ (AUTHOR), Janssens, Ewald² (AUTHOR) ewald.janssens@kuleuven.be

Superior Title: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2021, Vol. 140 Issue 4, p1-9. 9p.

Subject Terms: *DENSITY functionals, *DENSITY functional theory, *NOBLE gases, *ELECTRON configuration, *METAL ions, *CHEMICAL bonds, *GOLD

Authors: Santos‐Jr, Carlos V., Da Silva, Gabriela M. B., Dias, Roberta P., Moura, Renaldo T., Da Silva, Júlio C. S.

Superior Title: Advanced Theory & Simulations; May2024, Vol. 7 Issue 5, p1-10, 10p

Subject Terms: ATOMS in molecules theory, CHEMICAL bonds, DENSITY functional theory, MOLECULAR polarizability