Authors: Cho, Yeongsu¹ (AUTHOR), Kulik, Heather J.^1,2 (AUTHOR) hjkulik@mit.edu

Superior Title: Journal of Chemical Physics. 4/21/2024, Vol. 160 Issue 15, p1-11. 11p.

Subject Terms: *GAS absorption & adsorption, *DENSITY functional theory, *SEPARATION of gases, *METAL-organic frameworks, *CALIBRATION, *GAS storage

Authors: Zhang, Jun-Rong¹ (AUTHOR), Wang, Sheng-Yu¹ (AUTHOR) wangshengyu@njust.edu.cn, Wei, Minrui¹ (AUTHOR), Fu, Qiang² (AUTHOR), Hua, Weijie¹ (AUTHOR)

Superior Title: Applied Physics Letters. 4/1/2024, Vol. 124 Issue 14, p1-7. 7p.

Subject Terms: *X-ray absorption spectra, *MOLECULAR orbitals, *DENSITY functional theory, *NATURAL orbitals, *X-ray spectroscopy, *X-ray absorption

Authors: Chen, Zifei¹ (AUTHOR), Manian, Anjay² (AUTHOR), Dong, Yihan¹ (AUTHOR), Russo, Salvy P.² (AUTHOR), Mulvaney, Paul¹ (AUTHOR) mulvaney@unimelb.edu.au

Superior Title: Journal of Chemical Physics. May2023, Vol. 158 Issue 17, p1-11. 11p.

Subject Terms: *ABSORPTION spectra, *CHEMICAL stability, *DENSITY functional theory, *OPTICAL properties, *REDSHIFT, *SOLVENTS

Authors: Kužela, Tomáš¹ (AUTHOR) t1_kuzela@utb.cz, Bondarev, Dmitrij² (AUTHOR), Kutálková, Eva¹ (AUTHOR), Benková, Zuzana² (AUTHOR), Hrnčiřík, Josef¹ (AUTHOR), Ingr, Marek¹ (AUTHOR)

Superior Title: Journal of Computational Chemistry. Jun2024, Vol. 45 Issue 16, p1404-1418. 15p.

Subject Terms: *PHYSICAL & theoretical chemistry, *ABSORPTION spectra, *ALPHA-terthienyl, *MOLECULAR spectra, *MATERIALS science, *SUPRAMOLECULAR polymers

Authors: Geetha Sadasivan Nair, Remya¹ (AUTHOR) remya.nair@kaust.edu.sa, Narayanan Nair, Arun Kumar¹ (AUTHOR) arun.narayanannair@kaust.edu.sa, Sun, Shuyu¹ (AUTHOR) shuyu.sun@kaust.edu.sa

Superior Title: New Journal of Chemistry. 5/14/2024, Vol. 48 Issue 18, p8093-8105. 13p.

Subject Terms: *GAS absorption & adsorption, *ATOMS in molecules theory, *ELECTRIC potential, *DENSITY functional theory, *CHEMICAL potential, *CHALCOGENS

Authors: Su, JiaHui^1,2 (AUTHOR), Liu, Xin^1,2 (AUTHOR) liux870118@hrbust.edu.cn, Zhang, Hanmei^1,2 (AUTHOR), Zhao, Bing^1,2 (AUTHOR), Feng, Yue³ (AUTHOR), Wang, Chao⁴ (AUTHOR), Shen, Tao² (AUTHOR) shentao@hrbust.edu.cn

Superior Title: Physica Status Solidi (B). May2024, Vol. 261 Issue 5, p1-9. 9p.

Subject Terms: *GAS absorption & adsorption, *DENSITY functional theory, *COPPER oxide, *MONOMOLECULAR films, *GAS detectors

Authors: Kadkhodaei, Sara¹ (AUTHOR) sarakad@uic.edu, Fattahpour, Seyyedfaridoddin¹ (AUTHOR), Davariashtiyani, Ali¹ (AUTHOR)

Superior Title: Ceramics International. May2024:Part A, Vol. 50 Issue 9, p15021-15036. 16p.

Subject Terms: *HEAT radiation & absorption, *THERMAL barrier coatings, *CERAMIC coating, *DENSITY functional theory, *HEAT flux, *RARE earth metal alloys, *REFRACTIVE index

Authors: Li, Yuanchao¹ (AUTHOR), Yan, Xiliang^1,2 (AUTHOR) yanxiliang1991@gzhu.edu.cn

Superior Title: International Journal of Hydrogen Energy. Apr2024, Vol. 61, p1330-1339. 10p.

Subject Terms: *GAS absorption & adsorption, *TRIMETHYLAMINE, *GRAPHENE, *GAS detectors, *DENSITY functional theory

Authors: Liu, Shaohui^1,2,3 (AUTHOR), Chen, Zijian^1,3,4 (AUTHOR), Liu, Yingming⁵ (AUTHOR), Wu, Lingjun¹ (AUTHOR), Wang, Boyuan³ (AUTHOR), Wang, Zixuan^1,3 (AUTHOR), Wu, Bobin^1,2,3 (AUTHOR), Zhang, Xinyu^1,3 (AUTHOR), Zhang, Jie^1,2 (AUTHOR), Chen, Mengyun⁶ (AUTHOR), Huang, Hao⁷ (AUTHOR) junzhi.ye@chem.ox.ac.uk, Ye, Junzhi⁸ (AUTHOR) junzhi.ye@chem.ox.ac.uk, Chu, Paul K.⁹ (AUTHOR), Yu, Xue‐Feng⁷ (AUTHOR), Polavarapu, Lakshminarayana¹⁰ (AUTHOR), Hoye, Robert L. Z.⁸ (AUTHOR), Gao, Feng⁶ (AUTHOR), Zhao, Haitao¹ (AUTHOR) ht.zhao@siat.ac.cn

Superior Title: Angewandte Chemie. 4/2/2024, Vol. 136 Issue 14, p1-7. 7p.

Subject Terms: *ABSORPTION spectra, *OPTICAL properties, *CRYSTAL growth, *DENSITY functional theory, *PEROVSKITE, *CRYSTAL structure, *POVIDONE

Authors: Sitathani, Krit, Temprano, Israel, Jenkins, Stephen J.

Superior Title: Journal of Chemical Physics; 2/7/2024, Vol. 160 Issue 5, p1-10, 10p

Subject Terms: INFRARED spectroscopy, COPPER, INFRARED absorption, DENSITY functional theory, CARBON monoxide, COLLISION induced dissociation

Authors: Greshnyakov, V. A.¹ (AUTHOR) greshnyakov@csu.ru

Superior Title: Journal of Structural Chemistry. Feb2023, Vol. 64 Issue 2, p324-334. 11p.

Subject Terms: *X-ray absorption spectra, *NANOSTRUCTURES, *MOLECULAR dynamics, *X-ray powder diffraction, *DENSITY functional theory

Authors: Khengar, S J¹ (AUTHOR), Parmar, P R¹ (AUTHOR), Modi, Nidhi² (AUTHOR), Thakor, P B¹ (AUTHOR) pbthakor@rediffmail.com

Superior Title: Nanotechnology. 3/11/2024, Vol. 35 Issue 11, p1-14. 14p.

Subject Terms: *LIGHT absorption, *CHARGE carrier mobility, *MOLECULAR dynamics, *ABSORPTION coefficients, *OPTICAL properties, *BAND gaps, *IRRADIATION

Authors: Ma, Deming¹ (AUTHOR) xautmdm@163.com, Li, Huan¹ (AUTHOR), Wang, Jiahao¹ (AUTHOR), Hu, Jinchi¹ (AUTHOR), Yang, Xiaoyu¹ (AUTHOR), Fu, Yuhui¹ (AUTHOR), Cui, Zhen² (AUTHOR), Li, Enling¹ (AUTHOR)

Superior Title: International Journal of Hydrogen Energy. Jan2024:Part C, Vol. 51, p1216-1224. 9p.

Subject Terms: *ABSORPTION coefficients, *LIGHT absorption, *DENSITY functional theory, *HETEROJUNCTIONS, *OXIDATION-reduction reaction, *OPTICAL properties

Authors: Liang, Zhong¹ (AUTHOR), Song, Lianpeng¹ (AUTHOR), Jiang, Yong¹ (AUTHOR), Liu, Jincheng¹ (AUTHOR) liujincheng@nankai.edu.cn, Zhang, Yabin² (AUTHOR), Zhang, Qian³ (AUTHOR), Yan, Chun‐Hua^1,4 (AUTHOR), Du, Yaping¹ (AUTHOR) ypdu@nankai.edu.cn

Superior Title: Advanced Functional Materials. 2/26/2024, Vol. 34 Issue 9, p1-8. 8p.

Subject Terms: *ELECTROLYTIC reduction, *EXTENDED X-ray absorption fine structure, *SCANNING transmission electron microscopy, *RARE earth oxides, *DENSITY functional theory

Authors: Tian, Shaoyao¹ (AUTHOR), Sun, Zhihao¹ (AUTHOR), Ding, Han¹ (AUTHOR), Guo, Zihao¹ (AUTHOR), Wang, Peng¹ (AUTHOR), Qiu, Yu¹ (AUTHOR), Du, Benli¹ (AUTHOR), Bi, Jingyu¹ (AUTHOR), Li, Guangshen¹ (AUTHOR), Qian, Lei¹ (AUTHOR) qleric@sdu.edu.cn

Superior Title: Advanced Functional Materials. 2/26/2024, Vol. 34 Issue 9, p1-12. 12p.

Subject Terms: *MICROWAVES, *ABSORPTION, *DENSITY functional theory

Authors: Ahmed, Mohammad Tanvir¹ (AUTHOR) tanvir.phy43@gmail.com, Roman, Abdullah Al¹ (AUTHOR), Roy, Debashis¹ (AUTHOR), Islam, Shariful² (AUTHOR), Ahmed, Farid² (AUTHOR)

Superior Title: Scientific Reports. 2/12/2024, Vol. 14 Issue 1, p1-18. 18p.

Subject Terms: *ATOMS in molecules theory, *GAS absorption & adsorption, *DOPING agents (Chemistry), *DENSITY functional theory, *NANOCAPSULES, *BAND gaps

Authors: Tao Yan^1,2,3,4, Huaming Hou³, Changzong Wu¹, Yuhang Cai^2,3,4, Anping Yin^2,3,4, Zhi Cao^2,3,4, Zhong Liu⁵ liuzhong@isl.ac.cn, Peng He^2,3,4 hepeng@sxicc.ac.cn, Jun Xu¹ junxu@nankai.edu.cn

Superior Title: Proceedings of the National Academy of Sciences of the United States of America. 2/6/2024, Vol. 121 Issue 6, p1-6. 37p.

Subject Terms: *GAS absorption & adsorption, *NUCLEAR magnetic resonance spectroscopy, *DENSITY functional theory, *METAL-organic frameworks, *METAL ions

Authors: Klichchupong Dabsamut¹, Kaito Takahashi¹ kt@gate.sinica.edu.tw

Superior Title: ScienceAsia. 2024, Vol. 50 Issue 1, p1-11. 11p.

Subject Terms: *COPPER surfaces, *X-ray absorption spectra, *SURFACE reactions, *ELECTRODE potential, *ELECTRIC double layer

Authors: Choir, Arini Amalia¹ (AUTHOR), Amelia, Silmi Rahma² (AUTHOR), Martoprawiro, Muhamad Abdulkadir¹ (AUTHOR), Kusumawati, Yuly³ (AUTHOR), Ivansyah, Atthar Luqman^1,2,4 (AUTHOR) atthar@csx.itb.ac.id

Superior Title: International Journal of Hydrogen Energy. Jan2024, Vol. 53, p780-791. 12p.

Subject Terms: *FRONTIER orbitals, *GAS absorption & adsorption, *NATURAL orbitals, *ADSORPTION (Chemistry), *DENSITY functional theory

Authors: Brumboiu, Iulia Emilia^1,2 (AUTHOR) iubr@umk.pl, Fransson, Thomas³ (AUTHOR) thofra@kth.se

Superior Title: Journal of Chemical Physics. 6/7/2022, Vol. 156 Issue 21, p1-13. 13p.

Subject Terms: *X-ray absorption spectra, *X-ray spectroscopy, *ELECTRON configuration, *DENSITY functional theory, *X-ray absorption, *X-ray emission spectroscopy