Authors: Misra, Kaushik¹ (AUTHOR), Halder, Bipasa¹ (AUTHOR), Banerjee, Flora¹ (AUTHOR), Jana, Gourhari² (AUTHOR), Maity, Himadri Sekhar¹ (AUTHOR), Kachave, Aditya Balasaheb¹ (AUTHOR), Nag, Ahindra¹ (AUTHOR)

Superior Title: Polycyclic Aromatic Compounds. 2023, Vol. 43 Issue 4, p3416-3428. 13p.

Subject Terms: *DENSITY functional theory, *AMINO alcohols, *ALCOHOL, *MEDIA studies, *EPOXY compounds

Authors: Zhao, Juanli¹ (AUTHOR), Ching, Wai‐Yim² (AUTHOR), Lai, Mengling¹ (AUTHOR), Fan, Yun¹ (AUTHOR), Li, Jiancheng¹ (AUTHOR), Li, Yiran¹ (AUTHOR), Li, Wenxian^1,3 (AUTHOR), Liu, Bin¹ (AUTHOR) binliu@shu.edu.cn

Superior Title: Journal of the American Ceramic Society. Apr2023, Vol. 106 Issue 4, p2589-2600. 12p. 1 Color Photograph, 2 Charts, 10 Graphs.

Subject Terms: *DENSITY functional theory, *RARE earth metals, *SURFACE stability, *SURFACE reconstruction, *OXYGEN, *SURFACE structure

Authors: Dutta, Arghya¹ (AUTHOR), Mondal, Sanjay¹ (AUTHOR), Biswas, Soumya² (AUTHOR), Kamble, Vinayak B² (AUTHOR), Chowdhury, Shubhamoy³ (AUTHOR), Ghosh, Rajarshi¹ (AUTHOR)

Superior Title: Journal of Coordination Chemistry. Mar2023, Vol. 76 Issue 5/6, p771-782. 12p.

Subject Terms: *TIME-dependent density functional theory, *HIGH resolution spectroscopy, *ELECTRIC conductivity, *BAND gaps, *DENSITY functional theory

Authors: Bayoumy, Rasha M., Abdel-Halim, Shakir T., El-Daly, Samy A., Saad, Mohamed A. m.ali@must.edu.eg, Awad, Mohamed K., Ebeid, El-Zeiny M. elzeiny.ebeid@science.tanta.edu.eg

Superior Title: Canadian Journal of Chemistry. 2023, Vol. 101 Issue 1, p43-57. 15p.

Subject Terms: *TIME-dependent density functional theory, *FLUORESCENCE yield, *DIPOLE moments, *MOLECULAR magnetic moments, *DENSITY functional theory, *PHTHALOCYANINE derivatives

Authors: D'Anania, Olga^1,2,3 (AUTHOR), Romano, Eugenio^1,2,3 (AUTHOR), Barone, Vincenzo⁴ (AUTHOR) vincebarone52@gmail.com, Talarico, Giovanni^1,3 (AUTHOR) talarico@unina.it

Superior Title: Journal of Computational Chemistry. 6/30/2024, Vol. 45 Issue 17, p1483-1492. 10p.

Subject Terms: *DENSITY functional theory, *CATALYST supports, *PROPENE, *DENSITY functionals, *HOMOGENEOUS catalysis, *TRANSITION metal catalysts, *POLYMERIZATION

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: Petrenko, T L¹ (AUTHOR) petrenkotl@isp.kiev.ua, Bryksa, V P¹ (AUTHOR), Dyka, I V¹ (AUTHOR)

Superior Title: Journal of Physics D: Applied Physics. 6/28/2024, Vol. 57 Issue 25, p1-18. 18p.

Subject Terms: *DENSITY functional theory, *GERMANIUM, *DIFFUSION barriers, *ION implantation, *SODIUM

Authors: Kumar, Utkarsh¹ (AUTHOR), Tsou, Yu-Che² (AUTHOR), Deng, Zu-Yin¹ (AUTHOR), Yadav, B C³ (AUTHOR), Huang, Wen-Min¹ (AUTHOR) wenmin@phys.nchu.edu.tw, Wu, Chiu-Hsien^1,2 (AUTHOR) chwu@phys.nchu.edu.tw

Superior Title: Nanotechnology. 6/24/2024, Vol. 35 Issue 26, p1-12. 12p.

Subject Terms: *TIME-dependent density functional theory, *GAS detectors, *HETEROSTRUCTURES, *PHOTODETECTORS, *ELECTRONIC spectra, *PHOTOVOLTAIC power systems

Authors: Manjunatha, K.¹ (AUTHOR), Angadi V., Jagadeesha^1,2 (AUTHOR) jagadeeshbub@gmail.com, Hardi, Sammed Shantinath² (AUTHOR), Chiu, Hsin-Hao¹ (AUTHOR), Hsu, Tsu-En¹ (AUTHOR), Wu, Sheng Yun¹ (AUTHOR) sywu@gms.ndhu.edu.tw, Oliveira, Marisa C.³ (AUTHOR), Longo, Elson³ (AUTHOR), Ribeiro, Renan A.P.⁴ (AUTHOR), Ubaidullah, Mohd⁵ (AUTHOR), Al-Kahtani, Abdullah A.⁵ (AUTHOR), Sharma, Kuldeep⁶ (AUTHOR), Gupta, Manish⁷ (AUTHOR), Basavegowda, Nagaraj^1,8 (AUTHOR) nagarajb2005@yahoo.co.in, wang, Shifa⁹ (AUTHOR), Sathish, T.¹⁰ (AUTHOR), Manjunatha, S.O.¹¹ (AUTHOR), Kubrin, S.P.¹² (AUTHOR)

Superior Title: Ceramics International. Jun2024, Vol. 50 Issue 12, p21242-21252. 11p.

Subject Terms: *DENSITY functional theory, *MAGNETIC properties, *RAMAN scattering, *FERRITES, *SELF-propagating high-temperature synthesis, *MAGNESIUM, *NICKEL ferrite

Authors: Hermsen, Andrea^1,2 (AUTHOR), Hertel, Florian¹ (AUTHOR), Wilbert, Dominik¹ (AUTHOR), Gronau, Till¹ (AUTHOR), Mayer, Christian² (AUTHOR), Jaeger, Martin¹ (AUTHOR) martin.jaeger@hs-niederrhein.de

Superior Title: Applied Spectroscopy. Jun2024, Vol. 78 Issue 6, p616-626. 11p.

Subject Terms: *SERS spectroscopy, *DENSITY functional theory, *GOLD nanoparticles, *HERBICIDES, *PESTICIDES, *SILVER nanoparticles, *RAMAN spectroscopy

Authors: Wang, Kai¹ (AUTHOR) kkwangkai@huuc.edu.cn, Wang, Chaoyong¹ (AUTHOR), Li, Wei¹ (AUTHOR), Liu, Le¹ (AUTHOR), Wang, Yarui¹ (AUTHOR), Chen, Jiaye¹ (AUTHOR), Zhao, Jun¹ (AUTHOR), Guo, Junji¹ (AUTHOR)

Superior Title: Structural Chemistry. Jun2024, Vol. 35 Issue 3, p1021-1029. 9p.

Subject Terms: *DENSITY functional theory, *GENETIC algorithms, *GENETIC code, *MAGNETIC moments, *MAGNETIC properties, *IRON clusters

Authors: Li, Min^1,2,3 (AUTHOR), Han, Sha^1,2,3 (AUTHOR), Xia, Caijuan^1,2,3 (AUTHOR), Wang, Anxiang¹ (AUTHOR), Xie, You⁴ (AUTHOR), She, Jianmei⁵ (AUTHOR), Deng, Zhongxun⁵ (AUTHOR), Zhao, Xumei^1,2,3 (AUTHOR) 20191211@xpu.edu.cn, Fang, Qinglong^1,2,3 (AUTHOR) qinglong_fang@xpu.edu.cn

Superior Title: Catalysis Letters. Jun2024, Vol. 154 Issue 6, p2597-2605. 9p.

Subject Terms: *DOPING agents (Chemistry), *DENSITY functional theory, *ATOMS, *ENERGY conversion, *NITROGEN, *RUTHENIUM catalysts, *OXYGEN reduction

Authors: Mou, Junji¹ (AUTHOR), Li, Shibo¹ (AUTHOR) shbli1@bjtu.edu.cn, Zhang, Weiwei¹ (AUTHOR), Fan, Xiachen¹ (AUTHOR), Zhang, Xuejin¹ (AUTHOR)

Superior Title: Ceramics International. Jun2024:Part A, Vol. 50 Issue 11, p18758-18764. 7p.

Subject Terms: *THERMAL stability, *DENSITY functional theory, *ARGON, *ATMOSPHERE

Authors: Corso, Thiago Carvalho¹ (AUTHOR) thiago.carvalho@ma.tum.de

Superior Title: Nonlinearity. Jun2024, Vol. 37 Issue 6, p1-36. 36p.

Subject Terms: *TIME-dependent density functional theory, *MATHEMATICAL analysis, *OPERATOR equations, *EQUATIONS

Company/Entity: DYSON Ltd.

Authors: Yang, Dingfeng^1,2 (AUTHOR) yangxunscience@cqut.edu.cn, Tang, Yurou¹ (AUTHOR), Yang, Junzhu¹ (AUTHOR), Pu, Hongzheng¹ (AUTHOR), Pi, Mingyu^3,4 (AUTHOR) mingyupi@cqnu.edu.cn, Li, Yuanyuan⁵ (AUTHOR) liyy@cque.edu.cn

Superior Title: New Journal of Chemistry. 5/28/2024, Vol. 48 Issue 20, p9076-9081. 6p.

Subject Terms: *THERMAL expansion, *DENSITY functional theory, *CRYSTAL structure

Authors: Qie, Boyu, Wang, Ziyi, Jiang, Jingwei, Zhang, Zisheng, Jacobse, Peter H., Lu, Jiaming, Li, Xinheng, Liu, Fujia, Alexandrova, Anastassia N., Louie, Steven G. sglouie@berkeley.edu, Crommie, Michael F. crommie@berkeley.edu, Fischer, Felix R. ffischer@berkeley.edu

Superior Title: Science. 5/24/2024, Vol. 384 Issue 6698, p895-901. 7p. 5 Diagrams.

Subject Terms: *FRONTIER orbitals, *DENSITY functional theory, *TUNNELING spectroscopy, *TRANSITION metals, *ELECTRONIC structure

Authors: Khalil, R. M. Arif¹ (AUTHOR), Hussain, Muhammad Iqbal² (AUTHOR) miqbal@ue.edu.pk, Zafar, Shumaila¹ (AUTHOR), Fatima, Rabail¹ (AUTHOR), Alotaibi, Nouf H.³ (AUTHOR), Mohammad, Saikh³ (AUTHOR), Hussain, Fayyaz¹ (AUTHOR), Asma, Ayesha¹ (AUTHOR), Nasir, Jamal Abdul⁴ (AUTHOR)

Superior Title: Journal of Materials Science. May2024, Vol. 59 Issue 19, p8374-8391. 18p.

Subject Terms: *DENSITY functional theory, *CHALCOGENIDES, *CHEMICAL stability, *OPTOELECTRONIC devices, *ENERGY bands, *ELECTROMAGNETIC spectrum, *ELASTIC constants

Authors: Diao, Kai¹ (AUTHOR), Shi, Shunping^1,2 (AUTHOR) shishunping13@cdut.edu.cn, Song, Yong² (AUTHOR), Chen, Deliang³ (AUTHOR)

Superior Title: International Journal of Hydrogen Energy. May2024, Vol. 67, p1173-1180. 8p.

Subject Terms: *DENSITY functional theory, *VAN der Waals clusters, *VAN der Waals forces, *WATER clusters, *POLYWATER, *BERYLLIUM, *CHARGE transfer

Authors: Hai, Pengqi^1,2 (AUTHOR), Wu, Chao^1,2 (AUTHOR) chaowu@mail.xjtu.edu.cn, Ding, Xiangdong^1,2 (AUTHOR) dingxd@mail.xjtu.edu.cn

Superior Title: International Journal of Hydrogen Energy. May2024, Vol. 67, p1097-1105. 9p.

Subject Terms: *ACTIVATION energy, *DENSITY functional theory, *LITHIUM sulfur batteries, *LOW temperatures, *ADATOMS, *DEHYDROGENATION

Authors: Pyszka, Ilona¹ (AUTHOR) ilona.pyszka@pbs.edu.pl, Krawczyk, Przemysław² (AUTHOR) przemekk@cm.umk.pl, Jędrzejewska, Beata¹ (AUTHOR) beata@pbs.edu.pl

Superior Title: Materials (1996-1944). May2024, Vol. 17 Issue 10, p2447. 23p.

Subject Terms: *TIME-dependent density functional theory, *CHEMICAL structure, *INTRAMOLECULAR charge transfer, *CHEMICAL properties, *ORGANIC dyes, *FLUORESCENCE spectroscopy