المؤلفون: Johansen, Magnus Bukhave¹ (AUTHOR), Hillers-Bendtsen, Andreas Erbs¹ (AUTHOR), Corzo, Hector H.² (AUTHOR), Barnes, Ashleigh² (AUTHOR), Mikkelsen, Kurt V.¹ (AUTHOR) kmi@chem.ku.dk, Bykov, Dmytro² (AUTHOR)

المصدر: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-8. 8p.

مصطلحات موضوعية: *GROUND state energy, *MOLECULAR orbitals, *PERTURBATION theory, *PARALLEL algorithms, *ELECTRONIC equipment

المؤلفون: Delgado, Alexis A. A.¹ (AUTHOR), Matthews, Devin A.¹ (AUTHOR) damatthews@smu.edu

المصدر: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-15. 15p.

مصطلحات موضوعية: *X-ray spectra, *MOLECULAR orbitals, *IONIZATION energy, *ELECTRONIC structure, *SMALL molecules

المؤلفون: Oshima, Rei¹ (AUTHOR), Nakai, Hiromi^1,2 (AUTHOR) nakai@waseda.jp

المصدر: Journal of Chemical Physics. 1/7/2025, Vol. 162 Issue 1, p1-13. 13p.

مصطلحات موضوعية: *MATRIX exponential, *MOLECULAR orbitals, *DENSITY functional theory, *UNITARY transformations, *TAYLOR'S series

المؤلفون: Uratani, Hiroki^1,2 (AUTHOR) uratani@moleng.kyoto-u.ac.jp, Horiuchi, Shinnosuke³ (AUTHOR) shoriuchi@g.ecc.u-tokyo.ac.jp

المصدر: Journal of Chemical Physics. 11/28/2024, Vol. 161 Issue 20, p1-7. 7p.

مصطلحات موضوعية: *MOLECULAR orbitals, *EXCITED states, *SPACE vehicles, *CHEMICAL properties, *PHOTOLUMINESCENCE

المؤلفون: Park, Sung Man¹ (AUTHOR), Kim, Hyojung¹ (AUTHOR), Kwon, Chan Ho¹ (AUTHOR) chkwon@kangwon.ac.kr

المصدر: Journal of Chemical Physics. 11/7/2024, Vol. 161 Issue 17, p1-11. 11p.

مصطلحات موضوعية: *FRONTIER orbitals, *MOLECULAR orbitals, *VIBRATIONAL spectra, *VIBRONIC coupling, *ISOMERISM

المؤلفون: Bagus, Paul S.¹ (AUTHOR) Paul.Bagus@unt.edu, Nelin, Connie J.² (AUTHOR), Mergelsberg, Sebastian T.³ (AUTHOR), Lahiri, Nabajit³ (AUTHOR), Ilton, Eugene S.³ (AUTHOR)

المصدر: Journal of Chemical Physics. 10/28/2024, Vol. 161 Issue 16, p1-10. 10p.

مصطلحات موضوعية: *X-ray photoelectron spectroscopy, *MOLECULAR orbitals

المؤلفون: Allen, Tucker¹ (AUTHOR) tuckerallen27@ucla.edu, Nguyen, Minh¹ (AUTHOR), Neuhauser, Daniel¹ (AUTHOR)

المصدر: Journal of Chemical Physics. 9/21/2024, Vol. 161 Issue 11, p1-7. 7p.

مصطلحات موضوعية: *MOLECULAR orbitals, *DENSITY functional theory, *COULOMB functions, *FUNCTIONALS

المؤلفون: Giovannini, Tommaso¹ (AUTHOR) tommaso.giovannini@uniroma2.it

المصدر: Journal of Chemical Physics. 9/14/2024, Vol. 161 Issue 10, p1-25. 25p.

مصطلحات موضوعية: *MOLECULAR orbitals

المؤلفون: Mondal, T.¹ (AUTHOR) tanmoy@klh.edu.in, Varandas, A. J. C.^2,3,4 (AUTHOR) varandas@uc.pt

المصدر: Journal of Chemical Physics. 6/21/2024, Vol. 160 Issue 23, p1-10. 10p.

مصطلحات موضوعية: *RADICAL cations, *MOLECULAR orbitals, *ASYMPTOTES, *VIBRATIONAL spectra, *SYMMETRY

المؤلفون: Sizov, Georgii N.¹ (AUTHOR), Lazeran, Vincent¹ (AUTHOR), Balada Gaggioli, Llorenç¹ (AUTHOR), Staroverov, Viktor N.¹ (AUTHOR) vstarove@uwo.ca

المصدر: Journal of Chemical Physics. 6/21/2024, Vol. 160 Issue 23, p1-9. 9p.

مصطلحات موضوعية: *ATOMIC orbitals, *MOLECULAR orbitals, *QUANTUM chemistry, *SET functions, *ORTHOGONALIZATION, *NONLINEAR equations, *LINEAR dependence (Mathematics)

المؤلفون: Schreder, Lukas¹ (AUTHOR), Luber, Sandra¹ (AUTHOR) sandra.luber@uzh.ch

المصدر: Journal of Chemical Physics. 6/7/2024, Vol. 160 Issue 21, p1-13. 13p.

مصطلحات موضوعية: *TIME-dependent density functional theory, *MOLECULAR orbitals, *UNITARY transformations, *CARBON dioxide

المؤلفون: Singh, Harshdeep¹ (AUTHOR) harshdeeps@kgpian.iitkgp.ac.in, Majumder, Sonjoy² (AUTHOR) sonjoym@phy.iitkgp.ac.in, Mishra, Sabyashachi³ (AUTHOR) mishra@chem.iitkgp.ac.in

المصدر: Journal of Chemical Physics. 5/21/2024, Vol. 160 Issue 19, p1-14. 14p.

مصطلحات موضوعية: *HUCKEL molecular orbitals, *MOLECULAR orbitals, *QUANTUM theory, *QUANTUM computers, *QUANTUM states, *CONJUGATED systems

المؤلفون: Matsumura, Koki¹ (AUTHOR), Morimoto, Tetsuya² (AUTHOR), Sakai, Takenobu¹ (AUTHOR) sakai@mech.saitama-u.ac.jp

المصدر: Advanced Composite Materials. Dec2024, Vol. 33 Issue 6, p1160-1174. 15p.

مصطلحات موضوعية: *MANUFACTURING processes, MOLECULAR orbitals, CHEMICAL reactions, PREPOLYMERS, HYDROTHERAPY, EPOXY resins

المؤلفون: Hayashi, Manami¹ (AUTHOR), Saitow, Masaaki¹ (AUTHOR) msaitow514@gmail.com, Uemura, Kazuma¹ (AUTHOR), Yanai, Takeshi^1,2,3 (AUTHOR) yanait@gmail.com

المصدر: Journal of Chemical Physics. 5/21/2024, Vol. 160 Issue 19, p1-20. 20p.

مصطلحات موضوعية: *MOLECULAR orbitals, *PERTURBATION theory, *TRANSITION metal complexes, *EXCITED states, *PROTEIN models, *GREEN fluorescent protein

المؤلفون: Inoue, Nobuki¹ (AUTHOR) inoue.nbk@aist.go.jp, Watanabe, Yoshihiro² (AUTHOR), Nakano, Haruyuki² (AUTHOR) nakano@chem.kyushu-univ.jp

المصدر: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-5. 5p.

مصطلحات موضوعية: *MOLECULAR orbitals, *QUANTUM electrodynamics, *FINE-structure constant

المؤلفون: Liu, Wenjian¹ (AUTHOR) liuwj@sdu.edu.cn

المصدر: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-6. 6p.

مصطلحات موضوعية: *MOLECULAR orbitals, *QUANTUM field theory, *QUANTUM electrodynamics

المؤلفون: Song, Qi¹ (AUTHOR) songq@nwu.edu.cn, Liu, Baoyuan¹ (AUTHOR), Wu, Junfeng¹ (AUTHOR) bsuo@nwu.edu.cn, Zou, Wenli¹ (AUTHOR), Wang, Yubin¹ (AUTHOR), Suo, Bingbing¹ (AUTHOR) leiyb@nwu.edu.cn, Lei, Yibo² (AUTHOR)

المصدر: Journal of Chemical Physics. 3/7/2024, Vol. 160 Issue 9, p1-13. 13p.

مصطلحات موضوعية: *MOLECULAR orbitals, *UNITARY groups, *VALENCE (Chemistry), *MOLECULES, *ELECTRON configuration

المؤلفون: Hirano, Toshiyuki¹ (AUTHOR) t-hirano@iis.u-tokyo.ac.jp, Sato, Fumitoshi¹ (AUTHOR)

المصدر: AIP Conference Proceedings. 2025, Vol. 3269 Issue 1, p1-4. 4p.

مصطلحات موضوعية: *MOLECULAR orbitals, *ATOMIC orbitals, *NUCLEAR energy, *PRINCIPAL components analysis, *SMALL molecules

المؤلفون: Materia, Davide, Ratini, Leonardo, Angeli, Celestino, Guidoni, Leonardo

المصدر: Journal of Chemical Physics; 12/28/2024, Vol. 161 Issue 24, p1-11, 11p

مصطلحات موضوعية: QUANTUM entropy, NATURAL orbitals, QUANTUM information theory, QUANTUM chemistry, MOLECULAR orbitals, ELECTRON configuration

المؤلفون: Mitra, Souvik, Zens, Clara, Kupfer, Stephan, Diddens, Diddo

المصدر: Journal of Chemical Physics; 12/7/2024, Vol. 161 Issue 21, p1-12, 12p

مصطلحات موضوعية: FRONTIER orbitals, DENSITY functional theory, MOLECULAR orbitals, PERTURBATION theory, MOLECULAR dynamics, ELECTRON configuration