Authors: Hu, Xiao1,2 (AUTHOR), Wang, Dongdong1,2 (AUTHOR) meirwang@wipm.ac.cn, Wang, Yanmei1,2 (AUTHOR) zhangsong@wipm.ac.cn, Wang, Ye (AUTHOR), Zhang, Song1,2 (AUTHOR)
Superior Title: Journal of Chemical Physics. 4/21/2024, Vol. 160 Issue 15, p1-7. 7p.
Authors: Manjanath, Aaditya1 (AUTHOR) manjanath.aaditya@nims.go.jp, Sahara, Ryoji1 (AUTHOR), Ohno, Kaoru1,2 (AUTHOR), Kawazoe, Yoshiyuki3,4,5 (AUTHOR)
Superior Title: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-18. 18p.
Subject Terms: *MOLECULAR dynamics, *TIME-dependent density functional theory, *METHANE, *PHOTODISSOCIATION, *EXCITED states
Authors: Brütting, Moritz1 (AUTHOR), Bahmann, Hilke2 (AUTHOR), Kümmel, Stephan1 (AUTHOR) stephan.kuemmel@uni-bayreuth.de
Superior Title: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-9. 9p.
Subject Terms: *DENSITY functional theory, *ORGANIC semiconductors, *ENERGY function, *ELECTRONIC structure, *NUMBER systems
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: 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: 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, Baichen3,4 (AUTHOR), Chen, Zuhuang5,6 (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.
Authors: Tonti, Luca1 (AUTHOR), García Daza, Fabián A.2 (AUTHOR), Romero-Enrique, José Manuel3,4 (AUTHOR), Patti, Alessandro1,4,5 (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: 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: Robin, Paul1 (AUTHOR) paul.robin@ista.ac.at
Superior Title: Journal of Chemical Physics. 2/14/2024, Vol. 160 Issue 6, p1-10. 10p.
Subject Terms: *ELECTROLYTES, *DENSITY functional theory, *VISCOSITY solutions, *FACTOR structure
Authors: Bussy, Augustin1 (AUTHOR) augustin.bussy@chem.uzh.ch, Hutter, Jürg1 (AUTHOR) hutter@chem.uzh.ch
Superior Title: Journal of Chemical Physics. 2/14/2024, Vol. 160 Issue 6, p1-12. 12p.
Subject Terms: *HARTREE-Fock approximation, *DENSITY functional theory, *DENSITY matrices, *NUCLEAR energy, *CONDENSED matter
Authors: Boyer, Nicholas J.1 (AUTHOR), Shepard, Christopher1 (AUTHOR), Zhou, Ruiyi1 (AUTHOR), Xu, Jianhang1 (AUTHOR), Kanai, Yosuke1,2 (AUTHOR) ykanai@unc.edu
Superior Title: Journal of Chemical Physics. 2/14/2024, Vol. 160 Issue 6, p1-20. 20p.
Subject Terms: *QUANTUM theory, *TIME-dependent density functional theory, *MOLECULAR dynamics, *WAVE functions
Authors: Song, Duo1 (AUTHOR), Bylaska, Eric J.1 (AUTHOR), Sushko, Maria L.1 (AUTHOR), Rosso, Kevin M.1 (AUTHOR) kevin.rosso@pnnl.gov
Superior Title: Journal of Chemical Physics. 2/14/2024, Vol. 160 Issue 6, p1-14. 14p.
Subject Terms: *CHLORIDE ions, *DENSITY functional theory, *ELECTROLYTE solutions, *CHEMICAL processes, *METHYL chloride, *MOLECULAR dynamics