Authors: Fu, Boyu, Guan, Yurou, Yuan, Wei, Geng, Jianqun, Hao, Zhenliang, Ruan, Zilin, Sun, Shijie, Zhang, Yong, Xiong, Wei, Gao, Lei, Chen, Yulan, Ji, Wei, Lu, Jianchen, Cai, Jinming

Superior Title: Journal of Chemical Physics; 4/7/2024, Vol. 160 Issue 13, p1-8, 8p

Subject Terms: SCANNING tunneling microscopy, HONEYCOMB structures, DENSITY functional theory, MOLECULAR self-assembly, HYDROGEN bonding

Authors: Kocherbitov, Vitaly, Music, Denis, Veryazov, Valera

Superior Title: Journal of Chemical Physics; 2/28/2024, Vol. 160 Issue 8, p1-11, 11p

Subject Terms: MOLECULAR theory, MOLECULAR dynamics, DENSITY functional theory, HYDROGEN bonding, TREHALOSE, AMORPHOUS substances

Authors: Fogarty, R. M.¹ (AUTHOR), Horsfield, A. P.¹ (AUTHOR) a.horsfield@imperial.ac.uk

Superior Title: Journal of Chemical Physics. 10/21/2022, Vol. 157 Issue 15, p1-18. 18p.

Subject Terms: *MOLECULAR dynamics, *DENSITY functional theory, *AUTOMOBILE parts, *METASTABLE states, *HYDROGEN bonding

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: Rajapaksha, Harindu¹ (AUTHOR), Benthin, Grant C.¹ (AUTHOR), Markun, Emma L.¹ (AUTHOR), Mason, Sara E.^1,2 (AUTHOR) smason@bnl.gov, Forbes, Tori Z.¹ (AUTHOR)

Superior Title: Dalton Transactions: An International Journal of Inorganic Chemistry. 2/21/2024, Vol. 53 Issue 7, p3397-3406. 10p.

Subject Terms: *DENSITY functional theory, *HYDROGEN bonding, *RUBIDIUM compounds, *SOLID solutions, *RUBIDIUM, *COORDINATION compounds

Authors: López, Mildred¹ (AUTHOR) mildred.lopezvz@udlap.mx, Huelgas, Gabriela¹ (AUTHOR) gabriela.huelgas@udlap.mx, Sánchez, Mario² (AUTHOR) mario.sanchez@cimav.edu.mx, Armenta, Adalid² (AUTHOR) adalid.torres@cimav.edu.mx, Mendoza, Angel³ (AUTHOR) angel.mendoza@correo.buap.mx, Lozada-Ramírez, José Daniel¹ (AUTHOR) jose.lozada@udlap.mx, Anaya de Parrodi, Cecilia¹ (AUTHOR) cecilia.anaya@udlap.mx

Superior Title: Molecules. Feb2024, Vol. 29 Issue 4, p811. 17p.

Subject Terms: *THIOUREA, *DENSITY functional theory, *HYDROGEN bonding, *STEREOSELECTIVE reactions

Authors: Hansen, Poul Erik¹ (AUTHOR) poulerik@ruc.dk

Superior Title: Molecules. Jan2024, Vol. 29 Issue 2, p336. 16p.

Subject Terms: *NUCLEAR magnetic resonance, *DENSITY functional theory, *IONIC structure, *CHEMICAL bond lengths, *CHEMICAL shift (Nuclear magnetic resonance), *TAUTOMERISM, *NUCLEAR magnetic resonance spectroscopy

Authors: Qin, Han¹ (AUTHOR) hanqin1108@163.com, Zheng, Qian¹ (AUTHOR), Zhou, Ying-Xu¹ (AUTHOR), Li, Fei¹ (AUTHOR), Li, Hui-Dong¹ (AUTHOR) huidongli@mail.xhu.edu.cn, Liu, Qi-Jun² (AUTHOR), Liu, Zheng-Tang³ (AUTHOR)

Superior Title: Journal of Molecular Modeling. Jan2024, Vol. 30 Issue 1, p1-9. 9p.

Subject Terms: *SURFACE structure, *DENSITY functional theory, *HYDROGEN bonding

Authors: Haga, Nagito¹ (AUTHOR), Ishida, Takayuki¹ (AUTHOR) takayuki.ishida@uec.ac.jp

Superior Title: Molecules. Jan2024, Vol. 29 Issue 1, p70. 14p.

Subject Terms: *DIHEDRAL angles, *DENSITY functional theory, *HYDROGEN bonding, *RECRYSTALLIZATION (Metallurgy), *DNA adducts, *NITROXIDES

Authors: Mokhi, Loubna¹ (AUTHOR) loubna.mokhi@um5r.ac.ma, Chkirate, Karim² (AUTHOR) k.chkirate@um5r.ac.ma, Zhang, Xiaodong³ (AUTHOR) xzhang2@tulane.edu, Driowya, Mohsine^1,4 (AUTHOR) m.driowya@usms.ma, Bougrin, Khalid^1,5 (AUTHOR) k.bougrin@um5r.ac.ma

Superior Title: Molbank. Dec2023, Vol. 2023 Issue 4, pM1732. 7p.

Subject Terms: *FRONTIER orbitals, *DENSITY functional theory, *SINGLE crystals, *CRYSTAL structure, *HYDROGEN bonding

Authors: Wang, Defu¹ (AUTHOR), Wang, Kun¹ (AUTHOR), Zhu, Weihua¹ (AUTHOR) zhuwh@njust.edu.cn

Superior Title: Structural Chemistry. Oct2023, Vol. 34 Issue 5, p1685-1697. 13p.

Subject Terms: *MOLECULAR theory, *DENSITY functional theory, *ELECTRON delocalization, *SOLVATION, *HYDROGEN bonding, *MOLECULAR dynamics, *INTERMOLECULAR interactions

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: Tarakanova, E. G.¹ (AUTHOR) egtar@igic.ras.ru, Maiorov, V. D.² (AUTHOR), Kislina, I. S.² (AUTHOR)

Superior Title: Journal of Structural Chemistry. Sep2021, Vol. 62 Issue 9, p1365-1377. 13p.

Subject Terms: *DENSITY functional theory, *ALKYL group, *HYDROGEN bonding, *MOIETIES (Chemistry)

Authors: Messoudi, N.^1,2 (AUTHOR), Elleuch, S.³ (AUTHOR), Jarraya, K.¹ (AUTHOR) khaledjarraya@yahoo.fr

Superior Title: Journal of Structural Chemistry. Aug2021, Vol. 62 Issue 8, p1293-1308. 16p.

Subject Terms: *SURFACE analysis, *TIME-dependent density functional theory, *DENSITY functionals, *THERMAL analysis, *CRYSTAL structure, *HYDROGEN bonding

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: Mousavi, Homa¹ (AUTHOR) y5245969m@correo.ugr.es, García-Rubiño, María Eugenia² (AUTHOR) rubino@ugr.es, Choquesillo-Lazarte, Duane³ (AUTHOR) duane.choquesillo@csic.es, Castiñeiras, Alfonso⁴ (AUTHOR) alfonso.castineiras@usc.es, Lezama, Luis⁵ (AUTHOR) luis.lezama@ehu.es, Frontera, Antonio⁶ (AUTHOR) toni.frontera@uib.es, Niclós-Gutiérrez, Juan¹ (AUTHOR) jniclos@ugr.es

Superior Title: Molecules. Sep2023, Vol. 28 Issue 17, p6263. 18p.

Subject Terms: *COPPER, *DENSITY functional theory, *QUANTUM theory, *HYDROGEN bonding, *MAGNETIC properties, *ATOMS

Authors: El mahmoudi, Ayoub¹ (AUTHOR) ayoub_elmahmoudi2@um5.ac.ma, Chkirate, Karim² (AUTHOR) k.chkirate@um5r.ac.ma, Mokhi, Loubna¹ (AUTHOR) loubna.mokhi@um5r.ac.ma, Mague, Joel T.³ (AUTHOR) joelt@tulane.edu, Bougrin, Khalid^1,4 (AUTHOR) k.bougrin@um5r.ac.ma

Superior Title: Molbank. Sep2023, Vol. 2023 Issue 3, pM1678. 11p.

Subject Terms: *FRONTIER orbitals, *DENSITY functional theory, *HYDROGEN bonding, *BAND gaps, *SURFACE analysis

Authors: Tuyizere, Emmanuel^{Aff1, Aff2}, Xing, Lu^{Aff1, Aff2}, Khair, Husniatul, Men, Zhiwei^{Aff1, Aff2, IDs13369023086516_cor4}

Superior Title: Arabian Journal for Science and Engineering. :1-9

Authors: Mehrani, S.¹ (AUTHOR) Sepideh_mehrani@yahoo.com, Tayyari, S.F.¹ (AUTHOR), Heravi, M.M.¹ (AUTHOR), Morsali, A.¹ (AUTHOR)

Superior Title: Canadian Journal of Chemistry. 2021, Vol. 99 Issue 4, p411-424. 14p.

Subject Terms: *SOLVENTS, *DENSITY functional theory, *ROOT-mean-squares, *CHEMICAL stability, *ENOLS, *HYDROGEN bonding

Authors: Lessa, Milena D., Stoyanov, Stanislav R., de Carneiro, José Walkimar M., da Costa, Leonardo M.

Superior Title: Journal of Molecular Modeling; May2024, Vol. 30 Issue 5, p1-11, 11p

Subject Terms: HYDROGEN bonding, HETEROCYCLIC compounds, DENSITY functional theory, STACKING interactions, ASPHALTENE, DIMERS