Authors: Hu, Xiao^1,2 (AUTHOR), Wang, Dongdong^1,2 (AUTHOR) meirwang@wipm.ac.cn, Wang, Yanmei^1,2 (AUTHOR) zhangsong@wipm.ac.cn, Wang, Ye (AUTHOR), Zhang, Song^1,2 (AUTHOR)

Superior Title: Journal of Chemical Physics. 4/21/2024, Vol. 160 Issue 15, p1-7. 7p.

Subject Terms: *MOLECULAR rotation, *TIME-dependent density functional theory, *DENSITY functional theory, *INTRAMOLECULAR forces

Authors: Mills-Williams, R. D.¹ (AUTHOR), Goddard, B. D.² (AUTHOR) b.goddard@ed.ac.uk, Archer, A. J.³ (AUTHOR)

Superior Title: Journal of Chemical Physics. 5/7/2024, Vol. 160 Issue 17, p1-13. 13p.

Subject Terms: *DENSITY functional theory, *PARTIAL differential equations, *EVOLUTION equations, *INERTIA (Mechanics)

Authors: Lyons, John L.¹ (AUTHOR) john.l.lyons27.civ@us.navy.mil

Superior Title: Journal of Applied Physics. 4/28/2024, Vol. 135 Issue 16, p1-6. 6p.

Subject Terms: *DENSITY functional theory, *VALENCE bands, *IONIZATION energy, *POLARONS

Authors: Wang, Xingyu¹ (AUTHOR) d.santos-carballal@leeds.ac.uk, Santos-Carballal, David¹ (AUTHOR), de Leeuw, Nora H.^1,2 (AUTHOR)

Superior Title: Journal of Chemical Physics. 4/21/2024, Vol. 160 Issue 15, p1-17. 17p.

Subject Terms: *SOLID oxide fuel cells, *DENSITY functional theory, *CONDUCTION electrons, *HYDROGEN oxidation, *DENSITY of states

Authors: Harding, Brittany P.¹ (AUTHOR), Mauri, Zachary² (AUTHOR), Xie, Vera W.¹ (AUTHOR), Pribram-Jones, Aurora¹ (AUTHOR) apj@ucmerced.edu

Superior Title: Journal of Chemical Physics. 4/21/2024, Vol. 160 Issue 15, p1-10. 10p.

Subject Terms: *DENSITY functional theory, *POTENTIAL energy

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: Lee, Cheng-Wei¹ (AUTHOR), Din, Naseem Ud¹ (AUTHOR), Yazawa, Keisuke^1,2 (AUTHOR), Nemeth, William² (AUTHOR), Smaha, Rebecca W.² (AUTHOR), Haegel, Nancy M.² (AUTHOR), Gorai, Prashun^1,2 (AUTHOR) pgorai@mines.edu

Superior Title: Journal of Applied Physics. 4/21/2024, Vol. 135 Issue 15, p1-10. 10p.

Subject Terms: *POINT defects, *DENSITY functional theory, *THIN films, *GADOLINIUM

Authors: Jakhar, Mukesh¹ (AUTHOR), Kandalam, Anil K.² (AUTHOR) AKandalam@wcupa.edu, Pandey, Ravindra¹ (AUTHOR), Kiran, B.³ (AUTHOR), Karna, Shashi P.⁴ (AUTHOR) shashi.p.karna.civ@army.mil

Superior Title: Journal of Chemical Physics. 4/14/2024, Vol. 160 Issue 14, p1-9. 9p.

Subject Terms: *GOLD clusters, *DENSITY functional theory, *FRONTIER orbitals, *RARE earth oxides, *MAGNETIC properties, *STRUCTURAL analysis (Engineering)

Authors: Nguyen, Minh¹ (AUTHOR), Duong, Tim¹ (AUTHOR), Neuhauser, Daniel¹ (AUTHOR) dxn@ucla.edu

Superior Title: Journal of Chemical Physics. 4/14/2024, Vol. 160 Issue 14, p1-6. 6p.

Subject Terms: *TIME-dependent density functional theory, *BETHE-Salpeter equation, *BIOMOLECULES, *PROJECTORS

Authors: Schwade, Martin¹ (AUTHOR), Schilcher, Maximilian J.¹ (AUTHOR), Reverón Baecker, Christian¹ (AUTHOR), Grumet, Manuel¹ (AUTHOR), Egger, David A.¹ (AUTHOR) david.egger@tum.de

Superior Title: Journal of Chemical Physics. 4/7/2024, Vol. 160 Issue 13, p1-10. 10p.

Subject Terms: *GALLIUM arsenide semiconductors, *DENSITY functional theory, *ATOMIC orbitals, *HIGH temperatures, *MACHINE learning

Authors: Zhang, Yubo¹ (AUTHOR) yubo.drzhang@mju.edu.cn, Ke, Da¹ (AUTHOR), Wu, Junxiong¹ (AUTHOR), Zhang, Chutong¹ (AUTHOR) jsun@tulane.edu, Hou, Lin² (AUTHOR), Lin, Baichen^3,4 (AUTHOR), Chen, Zuhuang^5,6 (AUTHOR), Perdew, John P.² (AUTHOR), Sun, Jianwei² (AUTHOR)

Superior Title: Journal of Chemical Physics. 4/7/2024, Vol. 160 Issue 13, p1-11. 11p.

Subject Terms: *METAL-insulator transitions, *DENSITY functional theory, *METAL-metal bonds, *TRANSITION metals, *MAGNETIC moments, *MAGNETIC properties, *CHEMICAL bond lengths

Authors: Woodgate, Christopher D.¹ (AUTHOR) Christopher.Woodgate@warwick.ac.uk, Staunton, Julie B.¹ (AUTHOR) J.B.Staunton@warwick.ac.uk

Superior Title: Journal of Applied Physics. 4/7/2024, Vol. 135 Issue 13, p1-11. 11p.

Subject Terms: *MONTE Carlo method, *DENSITY functional theory, *REFRACTORY materials, *ELECTRONIC structure, *PHASE transitions

Authors: Tonti, Luca¹ (AUTHOR), García Daza, Fabián A.² (AUTHOR), Romero-Enrique, José Manuel^3,4 (AUTHOR), Patti, Alessandro^1,4,5 (AUTHOR) apatti@ugr.es

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

Subject Terms: *DENSITY functional theory, *COMMUNITY organization

Authors: Bonfim, Víctor S. A.^1,2 (AUTHOR), Souza, Cauê P.¹ (AUTHOR), de Oliveira, Daniel A. B.³ (AUTHOR), Baptista, Leonardo⁴ (AUTHOR), Santos, Antônio C. F.² (AUTHOR) toni@if.ufrj.br, Fantuzzi, Felipe¹ (AUTHOR) f.fantuzzi@kent.ac.uk

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

Subject Terms: *DENSITY functional theory, *DENSITY matrices, *MOLECULAR dynamics, *PHOTODISSOCIATION, *IRRADIATION

Authors: Galiana, Joachim¹ (AUTHOR), Lasorne, Benjamin¹ (AUTHOR) benjamin.lasorne@umontpellier.fr

Superior Title: Journal of Chemical Physics. 3/14/2024, Vol. 160 Issue 10, p1-19. 19p.

Subject Terms: *ENERGY transfer, *TIME-dependent density functional theory, *DENDRIMERS, *QUANTUM coherence, *DEGREES of freedom, *GRAPH connectivity

Authors: Xiong, Tao^1,2 (AUTHOR), Dou, Xiuming¹ (AUTHOR), Li, Wen-Feng³ (AUTHOR), Wen, Hongyu¹ (AUTHOR), Deng, Hui-Xiong^1,2 (AUTHOR), Liu, Yue-Yang¹ (AUTHOR) yueyangliu@semi.ac.cn

Superior Title: Journal of Applied Physics. 3/14/2024, Vol. 135 Issue 10, p1-7. 7p.

Subject Terms: *TIME-dependent density functional theory, *PASSIVATION, *FIELD-effect transistors, *SEMICONDUCTOR devices, *METAL oxide semiconductor field-effect transistors

Authors: Fajariah, Nurul¹, Fadlliyanai, Malika¹, Purnawati, Diki¹, Prayogi, Harmon², Nugraheni, Ari Dwi¹, Sholihun, Sholihun¹ sholihun@ugm.ac.id

Superior Title: Trends in Sciences. Jun2024, Vol. 21 Issue 6, p1-13. 13p.

Subject Terms: *DENSITY functional theory, *BAND gaps, *ELECTRON mobility, *ENERGY bands

Authors: Kusters, Guido L. A.¹ (AUTHOR) g.l.a.kusters@tue.nl, Barella, Martijn² (AUTHOR), van der Schoot, Paul¹ (AUTHOR)

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

Subject Terms: *MESOPHASES, *DENSITY functional theory, *AERODYNAMIC heating

Authors: Determan, John J.¹ (AUTHOR) jj-determan@wiu.edu, Wilson, Angela K.² (AUTHOR) akwilson@msu.edu

Superior Title: Journal of Chemical Physics. 2/28/2024, Vol. 160 Issue 8, p1-13. 13p.

Subject Terms: *DENSITY functional theory, *ATOMS, *CHEMICAL bond lengths, *NUCLEAR energy, *ANGULAR momentum (Mechanics)

Authors: Varley, J. B.^1,2 (AUTHOR) varley2@llnl.gov, Weber, J. R.³ (AUTHOR), Janotti, A.⁴ (AUTHOR), Van de Walle, C. G.⁵ (AUTHOR)

Superior Title: Journal of Applied Physics. 2/21/2024, Vol. 135 Issue 7, p1-9. 9p.

Subject Terms: *DENSITY functional theory, *NEUTRALITY, *BAND gaps