Authors: Singh, Yashpal, Peralta, Juan E., Jackson, Koblar A.

Superior Title: Journal of Chemical Physics; 3/28/2024, Vol. 160 Issue 12, p1-11, 11p

Subject Terms: DENSITY functionals, BOND prices, DENSITY functional theory, CHEMICAL reactions, FUNCTIONALS

Authors: Shelyapina, M. G.¹ (AUTHOR) marina.shelyapina@spbu.ru, Maksimova, E. P.¹ (AUTHOR), Egorov, A. V.¹ (AUTHOR)

Superior Title: Journal of Structural Chemistry. Mar2024, Vol. 65 Issue 3, p574-584. 11p.

Subject Terms: *DENSITY functional theory, *MORDENITE, *CHEMICAL reactions, *ADSORPTION (Chemistry), *GLYCERIN, *HYDROGEN bonding

Authors: Kandasamy, Jayaraman¹ (AUTHOR) jayaraman_mit@yahoo.com, Mutlu, Rasiha Nefise¹ (AUTHOR), Eroğlu, Esra^1,2 (AUTHOR), Karaca, Mehmet³ (AUTHOR), Toffoli, Hande² (AUTHOR), Gökalp, İskender^1,4,5 (AUTHOR)

Superior Title: International Journal of Hydrogen Energy. Jan2024:Part D, Vol. 52, p202-211. 10p.

Subject Terms: *DENSITY functional theory, *TRANSPORT equation, *CHEMICAL reactions, *LOW temperatures, *INTERSTITIAL hydrogen generation, *SURFACE diffusion

Authors: Hoock, Maren H.¹ (AUTHOR), Leupold, Olaf² (AUTHOR), Haag, Alexander³ (AUTHOR), Omlor, Andreas¹ (AUTHOR), Steinbrügge, Rene² (AUTHOR), Sergueev, Ilya² (AUTHOR), Röhlsberger, Ralf^2,4 (AUTHOR), Krüger, Hans-Jörg³ (AUTHOR), Wolny, Juliusz A.¹ (AUTHOR), Schünemann, Volker¹ (AUTHOR) schuene@rptu.de

Superior Title: Hyperfine Interactions. 12/5/2023, Vol. 244 Issue 1, p1-12. 12p.

Subject Terms: *IRIDIUM, *DENSITY functional theory, *MOSSBAUER effect, *CHEMICAL reactions, *ABSOLUTE value, *PHOSPHORESCENCE

Authors: Qin, Yihe¹ (AUTHOR), Yuan, Run¹ (AUTHOR), Yue, Pu¹ (AUTHOR), Li, Chunquan¹ (AUTHOR), Zhang, Xuewei¹ (AUTHOR), Li, Na¹ (AUTHOR), Bai, Lu¹ (AUTHOR), Wang, Zichen¹ (AUTHOR), Xia, Yu¹ (AUTHOR), He, Xuwen¹ (AUTHOR) hexuwen0708@163.com

Superior Title: Mineral Processing & Extractive Metallurgy Review. Dec2023, Vol. 44 Issue 8, p554-564. 11p.

Subject Terms: *TARTARIC acid, *DENSITY functional theory, *MUD, *COMPRESSIVE strength, *CHEMICAL reactions

Authors: Tang, Leilei¹ (AUTHOR), Shi, Shunping¹ (AUTHOR) shishunping13@cdut.edu.cn, Song, Yong¹ (AUTHOR) syong@cdut.edu.cn, Duan, Zhanjiang¹ (AUTHOR), Jiang, Jing¹ (AUTHOR), Diao, Kai¹ (AUTHOR), Hu, Jiabao¹ (AUTHOR), Chen, Deliang² (AUTHOR)

Superior Title: International Journal of Quantum Chemistry. Aug2023, Vol. 123 Issue 16, p1-9. 9p.

Subject Terms: *DENSITY functional theory, *SINGLE molecules, *WATER clusters, *METAL clusters, *CHEMICAL reactions, *CHEMICAL properties, *MOLECULAR orbitals

Authors: Ghysbrecht, Simon, Keller, Bettina G.

Superior Title: Journal of Computational Chemistry; Jun2024, Vol. 45 Issue 16, p1390-1403, 14p

Subject Terms: GIBBS' energy diagram, MOLECULAR dynamics, ISOMERIZATION, CHEMICAL models, CHEMICAL reactions, DENSITY functional theory

Authors: Li, Peng, Guo, Qingfeng, Zhang, Jianrui, Chen, Ruilin, Ding, Shujiang, Su, Yaqiong

Superior Title: Nano Research; Jun2024, Vol. 17 Issue 6, p5735-5741, 7p

Subject Terms: DENSITY functional theory, CHEMICAL reactions, OXYGEN reduction, ELECTRONIC structure, CATALYTIC activity

Authors: Nugraha, Mawan, Supardianingsih, Susiani, Tan-Thanh Huynh

Superior Title: KnE Engineering; 3/7/2024, p353-360, 8p

Subject Terms: STRUCTURAL stability, CATALYSTS, CHEMICAL reactions, COPPER, DENSITY functional theory, GOLD catalysts

Authors: Tiwari, Nidhi, Hariharan, Seenivasan, Tiwari, Ashwani K.

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

Subject Terms: TEMPERATURE effect, MOLECULAR dynamics, DENSITY functional theory, METALLIC surfaces, CHEMICAL reactions

Authors: Bhatia, Manjeet

Superior Title: Journal of Mass Spectrometry; Mar2024, Vol. 59 Issue 3, p1-12, 12p

Subject Terms: CHEMICAL ionization mass spectrometry, MASS spectrometry, FOOD packaging, DENSITY functional theory, FOOD quality

Authors: Pengmei, Zihan, Liu, Junyu, Shu, Yinan

Superior Title: Scientific Data; 2/20/2024, Vol. 11, p1-9, 9p

Subject Terms: DENSITY functional theory, POTENTIAL energy surfaces, CHEMICAL reactions, COMPUTATIONAL chemistry, MOLECULAR dynamics

Authors: Kuroda, Yusuke, Krell, Maya, Kurokawa, Kazuma, Takasu, Kiyosei

Superior Title: Chemical Communications; 2/14/2024, Vol. 60 Issue 13, p1719-1722, 4p

Subject Terms: RING formation (Chemistry), ALKYNES, DENSITY functional theory, CHEMICAL reactions, X-ray diffraction

Authors: Pal, Ranita¹ (AUTHOR), Chattaraj, Pratim Kumar² (AUTHOR) pkc@chem.iitkgp.ac.in

Superior Title: Journal of Computational Chemistry. 1/30/2023, Vol. 44 Issue 3, p278-297. 20p.

Subject Terms: *MOLECULAR vibration, *DENSITY functional theory, *REACTIVITY (Chemistry), *ELECTRONIC structure, *CHEMICAL reactions, *SCIENTIFIC community

Authors: Rush, Lydia A.¹ (AUTHOR), Gallo, Kara F.¹ (AUTHOR), Stumetz, Kyle S.¹ (AUTHOR), Rodríguez‐Pérez, Ismael A.¹ (AUTHOR), Cremeens, Matthew E.¹ (AUTHOR) cremeens@gonzaga.edu

Superior Title: Journal of Physical Organic Chemistry. Nov2022, Vol. 35 Issue 11, p1-8. 8p.

Subject Terms: *ALLENE, *DENSITY functional theory, *DENSITY matrices, *ACETONE, *MOLECULAR dynamics, *CHEMICAL reactions

Authors: Krishnamurthy, Dilip¹, Sumaria, Vaidish¹, Viswanathan, Venkatasubramanian^1,2 venkvis@cmu.edu

Superior Title: Journal of Chemical Physics. 1/28/2019, Vol. 150 Issue 4, pN.PAG-N.PAG. 11p. 2 Charts, 6 Graphs.

Subject Terms: *DENSITY functional theory, *ELECTROCHEMICAL analysis, *CHEMICAL reactions, *CATALYTIC activity, *CHEMICAL potential

Authors: Bennia, Seif^1,2,3 bennia.seifeddine@gmail.com, Milad, Rim^1,2, Messaoudi, Sabri^1,2, de Person, Marine⁴, Moussa, Fathi⁴, Abderrabba, Manef¹, Merlet, Denis³

Superior Title: PLoS ONE. 11/19/2018, Vol. 13 Issue 11, p1-8. 8p.

Subject Terms: *DENSITY functional theory, *NUCLEAR magnetic resonance, *CONFORMATIONAL isomers, *PROTONS, *GLYCINE

Authors: Kaizer, E. B.¹ katerina.star@bk.ru, Kravchenko, N. G.¹, Poplavnoi, A. S.¹

Superior Title: Journal of Structural Chemistry. Nov2018, Vol. 59 Issue 6, p1251-1257. 7p.

Subject Terms: *DENSITY functional theory, *POLAR covalent bonds, *COVALENT bonds, *CHEMICAL reactions, *NANOPARTICLES

Authors: Hofmann, Fabian¹, Schelter, Ingo¹, Kümmel, Stephan¹

Superior Title: Journal of Chemical Physics. 7/14/2018, Vol. 149 Issue 2, pN.PAG-N.PAG. 15p. 2 Charts, 5 Graphs.

Subject Terms: *TIME-dependent density functional theory, *COMPUTATIONAL chemistry, *MOLECULAR orbitals, *CHEMICAL reactions, *HYDROGENATION

Authors: Mehrdad, Abbas¹ (AUTHOR) a_mehrdad@tabrizu.ac.ir, Parvini, Elahe¹ (AUTHOR)

Superior Title: Physics & Chemistry of Liquids. Jul/Aug2018, Vol. 56 Issue 4, p544-560. 17p.

Subject Terms: *ELECTRIC conductivity, *DENSITY functional theory, *CHEMICAL reactions, *POLYELECTROLYTES, *AQUEOUS solutions, *HYDROGEN bonding