Authors: Xu, Jianzhi¹ (AUTHOR), Li, Aigen² (AUTHOR), Li, Xiaohu³ (AUTHOR), Hou, Gao-Lei¹ (AUTHOR) lia@missouri.edu

Superior Title: Monthly Notices of the Royal Astronomical Society. 10/20/2023, Vol. 525 Issue 2, p3061-3074. 14p.

Subject Terms: *INFRARED spectra, *DENSITY functional theory, *FULLERENE derivatives, *INTERSTELLAR medium, *STELLAR evolution, *FULLERENES, *DATABASES

Authors: Li, Chao^1,2 (AUTHOR), Xu, Zhen¹ (AUTHOR), Zhang, Yajie¹ (AUTHOR) yjzhang11@pku.edu.cn, Li, Jie¹ (AUTHOR), Xue, Na³ (AUTHOR), Li, Ruoning¹ (AUTHOR), Zhong, Mingjun¹ (AUTHOR), Wu, Tianhao¹ (AUTHOR), Wang, Yifan¹ (AUTHOR), Li, Na¹ (AUTHOR), Shen, Ziyong¹ (AUTHOR), Hou, Shimin¹ (AUTHOR) smhou@pku.edu.cn, Berndt, Richard² (AUTHOR) berndt@physik.uni-kiel.de, Wang, Yongfeng¹ (AUTHOR) yongfengwang@pku.edu.cn, Gao, Song⁴ (AUTHOR)

Superior Title: National Science Review. Jul2023, Vol. 10 Issue 7, p1-8. 8p.

Subject Terms: *SCANNING tunneling microscopy, *DENSITY functional theory, *SCANNING probe microscopy, *TRIANGLES, *MOLECULES

Authors: Wang, Huimin, Chen, Zhe-ning, Wang, Yuanyuan, Wu, Dongshuang, Cao, Minna, Sun, Fanfei, Cao, Rong

Superior Title: National Science Review; Apr2024, Vol. 11 Issue 4, p1-11, 11p

Subject Terms: OXYGEN evolution reactions, CATALYSTS, ELECTRON density, DENSITY functional theory, TRANSITION metal catalysts, BINDING energy

Authors: Lyakurwa, Melchizedek, Numbury, Surendra Babu

Superior Title: Oxford Open Materials Science; 2024, Vol. 3 Issue 1, p1-11, 11p

Subject Terms: MATERIALS science, DENSITY functional theory, TRIPHENYLAMINE, CARBAZOLE, BAND gaps

Authors: Mitra, Arijit, Sahoo, Mihir Ranjan, Samal, Aiswarya, Pradhan, Sunil Kumar, Polai, Balaram, Sahoo, Krishna Rani, Kar, Subrat, Satpathy, Bijoy Kumar, Narayanan, Tharangattu N, Ajayan, Pulickel M, Satyam, Parlapalli V, Nayak, Saroj K

Superior Title: Oxford Open Materials Science; 2024, Vol. 3 Issue 1, p1-10, 10p

Subject Terms: MATERIALS science, METALLIC composites, ALUMINUM, DENSITY functional theory, THERMAL conductivity

Authors: Woon, David E

Superior Title: Monthly Notices of the Royal Astronomical Society; Jan2024, Vol. 527 Issue 1, p1357-1363, 7p

Subject Terms: ANIONS, ELECTRON capture, WATER clusters, DENSITY functional theory, PROTONS, ELECTRON density, ELECTRON configuration

Authors: Hua, Yuhui, Luo, Ming, Lu, Zhengyu, Zhang, Hong, Chen, Dafa, Xia, Haiping

Superior Title: National Science Review; Dec2023, Vol. 10 Issue 12, p1-7, 7p

Subject Terms: TRANSITION metal complexes, TRANSITION metals, DENSITY functional theory

Authors: Zhang, Mi, Liao, Jia-Peng, Li, Run-Han, Sun, Sheng-Nan, Lu, Meng, Dong, Long-Zhang, Huang, Pei, Li, Shun-Li, Cai, Yue-Peng, Lan, Ya-Qian

Superior Title: National Science Review; Nov2023, Vol. 10 Issue 11, p1-11, 11p

Subject Terms: OXIDATION of methanol, OXIDATION-reduction reaction, BENZENEDICARBONITRILE, HETEROGENEOUS catalysis, CARBON dioxide, CHEMICAL energy, DIPYRROMETHANES, DENSITY functional theory

Authors: Ma, Yanfu, Wang, Liwei, Zhao, Wantong, Liu, Tianyi, Li, Haitao, Luo, Wenhao, Jiang, Qike, Liu, Wei, Yang, Qihua, Huang, Jun, Zhang, Riguang, Liu, Jian, Lu, G Q Max, Li, Can

Superior Title: National Science Review; Oct2023, Vol. 10 Issue 10, p1-9, 9p

Subject Terms: BIOCHEMICAL substrates, HYDROGENATION, DENSITY functional theory, CONCENTRATION gradient, MEMBRANE reactors, MASS transfer, DIFFUSION

Authors: Colò, Gianluca, Hagino, Kouichi

Superior Title: Progress of Theoretical & Experimental Physics: PTEP; Oct2023, Vol. 2023 Issue 10, p1-11, 11p

Subject Terms: DENSITY functional theory, ELECTRONIC systems, NUCLEAR physics, NUCLEAR shapes, DENSITY functionals, ATOMIC orbitals

Authors: Ali, Abuzer, Abdi, Sayed Aliul Hasan, Ali, Amena, Ahmad, Wasim

Superior Title: Toxicology Research; Oct2023, Vol. 12 Issue 5, p775-782, 8p

Subject Terms: ACETYLCHOLINESTERASE, MENTAL illness, ACETYLCHOLINESTERASE inhibitors, DENSITY functional theory, STANDARD deviations, BINDING energy, MUSCARINIC receptors

Authors: Shen, Yuxiang, Liu, Tianfu, Li, Rongtan, Lv, Houfu, Ta, Na, Zhang, Xiaomin, Song, Yuefeng, Liu, Qingxue, Feng, Weicheng, Wang, Guoxiong, Bao, Xinhe

Superior Title: National Science Review; Sep2023, Vol. 10 Issue 9, p1-9, 9p

Subject Terms: CATHODES, ELECTROLYSIS, CARBON dioxide, PEROVSKITE, DENSITY functional theory, OXIDES

Authors: Zheng, Zhiqiang, Qi, Lu, Gao, Yaqi, Luan, Xiaoyu, Xue, Yurui, He, Feng, Li, Yuliang

Superior Title: National Science Review; Aug2023, Vol. 10 Issue 8, p1-7, 7p

Subject Terms: EPOXIDATION, CHEMICAL synthesis, DENSITY functional theory, STYRENE oxide

Authors: Huo, Yining, Espinoza Cangahuala, Mónica K, Zamudio-Bayer, Vicente, Goulart, Marcelo, Kubin, Markus, Timm, Martin, Lau, J Tobias, von Issendorff, Bernd, Hoekstra, Ronnie, Faraji, Shirin, Schlathölter, Thomas

Superior Title: Monthly Notices of the Royal Astronomical Society; Jul2023, Vol. 523 Issue 1, p865-875, 11p

Subject Terms: PYRENE derivatives, X-ray absorption spectra, STRUCTURAL stability, TIME-dependent density functional theory, MOLECULAR structure, X-ray absorption near edge structure, X-ray photoelectron spectroscopy, QUADRUPOLE ion trap mass spectrometry

Authors: Liu, Sisi¹ (AUTHOR), Wang, Mengfan¹ (AUTHOR), Ji, Haoqing¹ (AUTHOR), Shen, Xiaowei¹ (AUTHOR), Yan, Chenglin¹ (AUTHOR), Qian, Tao¹ (AUTHOR) tqian@suda.edu.cn

Superior Title: National Science Review. May2021, Vol. 8 Issue 5, p1-9. 9p.

Subject Terms: *MOLECULAR dynamics, *DENSITY functional theory, *AMMONIA, *MASS transfer, *COBALT, *ACTIVATION energy, *IRON clusters

Authors: Leccese, Mirko, Jaganathan, R, Slumstrup, L, Thrower, J D, Hornekær, L, Martinazzo, R

Superior Title: Monthly Notices of the Royal Astronomical Society; Mar2023, Vol. 519 Issue 4, p5567-5578, 12p

Subject Terms: CORANNULENE, THERMAL desorption, POLYCYCLIC aromatic hydrocarbons, INTERSTELLAR molecules, DENSITY functional theory, NUMBERS of species, HYDROGENATION

Authors: Ding, Jieting, Wang, Hao-Fan, Yang, Xianfeng, Ju, Wenbo, Shen, Kui, Chen, Liyu, Li, Yingwei

Superior Title: National Science Review; Mar2023, Vol. 10 Issue 3, p1-11, 11p

Subject Terms: OXYGEN reduction, HYDRAZINE, ELECTROCATALYSIS, DENSITY functional theory, ELECTRON transport, HYDRAZINES, CARBON

Authors: Karri, Venkata Lakshmi, Kaluva, Sumalya, Chaudhari, Ajay, Onaka, Takashi, Naganathappa, Mahadevappa

Superior Title: Monthly Notices of the Royal Astronomical Society; Feb2023, Vol. 519 Issue 2, p2186-2197, 12p

Subject Terms: ULTRAVIOLET spectra, ASTRONOMICAL observations, INFRARED spectra, ISOMERS, TIME-dependent density functional theory, INFRARED absorption

Reviews & Products: NEW General Catalogue of Nebulae & Clusters of Stars

Authors: Li, Wanqing¹ (AUTHOR), Battistel, Marcos D² (AUTHOR), Reeves, Hannah¹ (AUTHOR), Oh, Lisa¹ (AUTHOR), Yu, Hai¹ (AUTHOR), Chen, Xi¹ (AUTHOR) daron.freedberg@fda.hhs.gov, Wang, Lee-Ping¹ (AUTHOR) daron.freedberg@fda.hhs.gov, Freedberg, Darón I² (AUTHOR) daron.freedberg@fda.hhs.gov

Superior Title: Glycobiology. Oct2020, Vol. 30 Issue 10, p787-801. 15p.

Subject Terms: *GLYCANS, *DENSITY functional theory, *OVERHAUSER effect (Nuclear physics), *MOLECULAR dynamics, *DIHEDRAL angles, *COUPLING constants, *CONFORMATIONAL analysis

Authors: Vats, Akant, Pathak, Amit

Superior Title: Monthly Notices of the Royal Astronomical Society; Dec2022, Vol. 517 Issue 4, p5780-5790, 11p

Subject Terms: PYRENE, MOLECULAR clouds, INTERSTELLAR medium, PARTITION functions, DENSITY functional theory