المؤلفون: Materia, Davide^1,2 (AUTHOR), Ratini, Leonardo^1,2 (AUTHOR), Angeli, Celestino³ (AUTHOR), Guidoni, Leonardo¹ (AUTHOR) leonardo.guidoni@univaq.it

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: Mandal, Sourav¹ (AUTHOR), Kossov, Arsene² (AUTHOR), Carcabal, Pierre² (AUTHOR) pierre.carcabal@cnrs.fr, Das, Aloke¹ (AUTHOR) a.das@iiserpune.ac.in

المصدر: Journal of Chemical Physics. 12/7/2024, Vol. 161 Issue 21, p1-11. 11p.

مصطلحات موضوعية: *SINGLE molecules, *NATURAL orbitals, *LASER spectroscopy, *PEPTIDES, *QUANTUM chemistry, *DIPEPTIDES

المؤلفون: Jiang, Andy¹ (AUTHOR) ajiang10224@gmail.com, Glick, Zachary L.² (AUTHOR), Poole, David² (AUTHOR), Turney, Justin M.¹ (AUTHOR) justin.turney@uga.edu, Sherrill, C. David² (AUTHOR) sherrill@gatech.edu, Schaefer III, Henry F.¹ (AUTHOR)

المصدر: Journal of Chemical Physics. 8/28/2024, Vol. 161 Issue 8, p1-20. 20p.

مصطلحات موضوعية: *COUPLED-cluster theory, *NATURAL orbitals, *WATER clusters, *ORBITAL interaction, *KILLER whale

المؤلفون: Vladaj, Matthieu¹ (AUTHOR), Marécat, Quentin¹ (AUTHOR), Senjean, Bruno¹ (AUTHOR), Saubanère, Matthieu^1,2 (AUTHOR) matthieu.saubanere@cnrs.fr

المصدر: Journal of Chemical Physics. 8/21/2024, Vol. 161 Issue 7, p1-12. 12p.

مصطلحات موضوعية: *NATURAL orbitals, *HUBBARD model, *DENSITY functional theory, *FUNCTIONALS, *GENERALIZATION

المؤلفون: Gray, Montgomery¹ (AUTHOR), Herbert, John M.¹ (AUTHOR) herbert@chemistry.ohio-state.edu

المصدر: Journal of Chemical Physics. 8/7/2024, Vol. 161 Issue 5, p1-19. 19p.

مصطلحات موضوعية: *COUPLED-cluster theory, *NATURAL orbitals, *MOLECULAR size, *PERTURBATION theory, *ELECTRON density

المؤلفون: Franco, Lizeth¹ (AUTHOR), Bonfil-Rivera, Iván A.¹ (AUTHOR), Huan Lew-Yee, Juan Felipe² (AUTHOR) felipe.lew.yee@dipc.org, Piris, Mario^2,3,4 (AUTHOR) mario.piris@ehu.eus, M. del Campo, Jorge¹ (AUTHOR) jmdelc@unam.mx, Vargas-Hernández, Rodrigo A.^5,6 (AUTHOR) vargashr@mcmaster.ca

المصدر: Journal of Chemical Physics. 6/28/2024, Vol. 160 Issue 24, p1-9. 9p.

مصطلحات موضوعية: *NATURAL orbitals, *NATURAL numbers, *ELECTRON pairs, *FUNCTIONALS, *PARAMETERIZATION

المؤلفون: Li, Meiyue¹ (AUTHOR), Tian, Xiao¹ (AUTHOR), Du, Weiping¹ (AUTHOR) wanghao908@sxicc.ac.cn, Wang, Xiujuan¹ (AUTHOR) chenjh@gmc.edu.cn, Lei, Juncheng¹ (AUTHOR), Gao, Tianyue¹ (AUTHOR), Zou, Siyu¹ (AUTHOR), Xu, Xuefang¹ (AUTHOR), Wang, Hao² (AUTHOR) qian.gou@cqu.deu.cn, Chen, Junhua³ (AUTHOR), Gou, Qian^1,4 (AUTHOR)

المصدر: Journal of Chemical Physics. 6/21/2024, Vol. 160 Issue 23, p1-7. 7p.

مصطلحات موضوعية: *FOURIER transform spectroscopy, *NATURAL orbitals, *SPECTRAL lines, *ROTATIONAL motion, *HYDROGEN bonding

المؤلفون: Metya, Surajit¹ (AUTHOR), Roy, Supravat¹ (AUTHOR), Mandal, Sourav¹ (AUTHOR), Huang, Qian-Rui² (AUTHOR), Kuo, Jer-Lai² (AUTHOR) jlkuo@gate.sinica.edu.tw, Das, Aloke¹ (AUTHOR) a.das@iiserpune.ac.in

المصدر: Journal of Chemical Physics. 6/14/2024, Vol. 160 Issue 22, p1-14. 14p.

مصطلحات موضوعية: *ATOMS in molecules theory, *NATURAL orbitals, *ETHANOL, *HYDROGEN bonding, *SULFHYDRYL group, *PROTON affinity

المؤلفون: Casetti, Nicholas¹ (AUTHOR), Nevatia, Pragnay¹ (AUTHOR), Chen, Junwu^2,3 (AUTHOR), Schwaller, Philippe^2,3 (AUTHOR), Coley, Connor W.^1,4 (AUTHOR) ccoley@mit.edu

المصدر: Journal of Chemical Physics. 11/28/2024, Vol. 161 Issue 20, p1-3. 3p.

مصطلحات موضوعية: *GRAPH neural networks, *NATURAL orbitals, *PHYSICAL & theoretical chemistry, *ELECTRON delocalization, *REPRESENTATIONS of graphs

المؤلفون: Mitxelena, Ion¹ (AUTHOR) ion.mitxelena@unirioja.es, Piris, Mario^2,3 (AUTHOR) mario.piris@ehu.eus

المصدر: Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-8. 8p.

مصطلحات موضوعية: *NATURAL orbitals, *ATOMIC clusters, *ORBITAL hybridization, *HYDROGEN atom, *ELECTRON configuration, *BERYLLIUM

المؤلفون: Rivero Santamaría, Alejandro¹ (AUTHOR) alejandro.rivero@univ-lille.fr, Piris, Mario² (AUTHOR) mario.piris@ehu.eus

المصدر: Journal of Chemical Physics. 2/21/2024, Vol. 160 Issue 7, p1-7. 7p.

مصطلحات موضوعية: *NATURAL orbitals, *MOLECULAR dynamics, *BORN-Oppenheimer approximation, *DENSITY matrices, *COLLISION broadening

المؤلفون: Trabelsi, Sahbi¹ (AUTHOR), Tlili, Mouadh¹ (AUTHOR), Hammami, Férid¹ (AUTHOR), Nasr, Salah¹ (AUTHOR) salah1nasr1@gmail.com, Bellissent-Funel, Marie-Claire² (AUTHOR), Darpentigny, Jacques² (AUTHOR)

المصدر: Journal of Chemical Physics. 12/14/2023, Vol. 159 Issue 22, p1-10. 10p.

مصطلحات موضوعية: *DENSITY functional theory, *NATURAL orbitals, *ACETIC acid, *NEUTRON scattering, *FACTOR structure, *SMALL-angle neutron scattering

المؤلفون: Suja, R.^1,2,3 (AUTHOR), Rathika, A.⁴ (AUTHOR) rathikarthi87@gmail.com, Jeba Reeda, V. S.^2,5 (AUTHOR), Divya, P.⁶ (AUTHOR)

المصدر: Spectroscopy Letters. 2025, Vol. 58 Issue 2, p172-194. 23p.

مصطلحات موضوعية: *NATURAL orbitals, *MOLECULAR structure, *SUCCINIC acid, *ANALYTICAL chemistry, *MOLECULAR docking

المؤلفون: Rehman, Muhammad Atta Ur¹ (AUTHOR), Adeel, Muhammad¹ (AUTHOR) adeel.gu@yahoo.com, Aiman, Ume¹ (AUTHOR), Zafar, Maria^2,3 (AUTHOR), Munawar, Khurram Shahzad^4,5 (AUTHOR) khurramchemist@gmail.com, Haroon, Muhammad⁶ (AUTHOR), Alotaibi, Rajeh⁷ (AUTHOR)

المصدر: Structural Chemistry. Feb2025, Vol. 36 Issue 1, p285-297. 13p.

مصطلحات موضوعية: *FRONTIER orbitals, *NATURAL orbitals, *DENSITY matrices, *SUZUKI method (Music education), *BAND gaps

المؤلفون: Bagheri, Shomeys¹ (AUTHOR), Rouhani, Morteza¹ (AUTHOR) morteza.rouhani@srbiau.ac.ir, Aliabad, Javad Mokhtari¹ (AUTHOR)

المصدر: Structural Chemistry. Feb2025, Vol. 36 Issue 1, p199-212. 14p.

مصطلحات موضوعية: *NATURAL orbitals, *ANIONS, *CYANIDES, *FLUORIDES, *HALIDES

المؤلفون: Mandal, Suman¹ (AUTHOR), Lahkar, Bikash¹ (AUTHOR), Muduli, Gopendra¹ (AUTHOR), Rawat, Arushi² (AUTHOR), Sahu, Abhilash² (AUTHOR), Tsutsumi, Osamu² (AUTHOR), Prabusankar, Ganesan¹ (AUTHOR) prabu@chy.iith.ac.in

المصدر: Dalton Transactions: An International Journal of Inorganic Chemistry. 1/28/2025, Vol. 54 Issue 4, p1384-1392. 9p.

مصطلحات موضوعية: *DENSITY functional theory, *NATURAL orbitals, *CHARGE transfer, *QUANTUM states, *METAL ions

المؤلفون: Athira, E.¹ (AUTHOR), Davis, Shinta¹ (AUTHOR), Sunil, Sofia Rachel¹ (AUTHOR), Gopika Krishnan, G. S.¹ (AUTHOR), Akhila Darsan, S.¹ (AUTHOR), Rajan, Vijisha K.¹ (AUTHOR) drvijishakrajan@uoc.ac.in

المصدر: Journal of Computational Biophysics & Chemistry. Jan2025, p1-20. 20p.

مصطلحات موضوعية: *NATURAL orbitals, *ACID derivatives, *DENSITY functional theory, *FREE radicals, *RADICALS (Chemistry), *GALLIC acid

المؤلفون: Khadka, Mukesh¹ (AUTHOR) mukeshkadkha3@yahoomail.com, Sah, Manoj¹ (AUTHOR) manoj.sah2019@sxc.edu.np, Chaudhary, Raju¹ (AUTHOR) raju.chaudhary2019@sxc.edu.np, Sahani, Suresh Kumar² (AUTHOR) sureshsahani@rju.edu.np, Sahani, Kameshwar³ (AUTHOR) Kameshwar.sahani@ku.edu.np, Pandey, Binay Kumar⁴ (AUTHOR) binaydece@gmail.com, Pandey, Digvijay⁵ (AUTHOR) digit11011989@gmail.com

المصدر: Scientific Reports. 1/2/2025, Vol. 15 Issue 1, p1-18. 18p.

مصطلحات موضوعية: *FRONTIER orbitals, *NATURAL orbitals, *PHYSICAL & theoretical chemistry, *GASES, *ELECTRON density

المؤلفون: Mekarba, Nihad^1,2 (AUTHOR), Krid, Ferial^3,4 (AUTHOR) f.krid@univ-skikda.dz, Belhocine, Youghourta¹ (AUTHOR) y.belhocine@univ-skikda.dz, Bouhadiba, Abdelaziz¹ (AUTHOR), Rahali, Seyfeddine⁵ (AUTHOR), Paularokiadoss, Francisxavier⁶ (AUTHOR), Ben Said, Ridha⁵ (AUTHOR), Sbei, Najoua⁷ (AUTHOR), Seydou, Mahamadou^8,9 (AUTHOR)

المصدر: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jan2025, Vol. 144 Issue 1, p1-14. 14p.

مصطلحات موضوعية: *NATURAL orbitals, *BORIC acid, *DENSITY functional theory, *BAND gaps, *HYDROXYL group

المؤلفون: Madadi Mahani, Nosrat¹ (AUTHOR) nmmadady@pnu.ac.ir

المصدر: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jan2025, Vol. 144 Issue 1, p1-8. 8p.

مصطلحات موضوعية: *NATURAL orbitals, *DENSITY functional theory, *DENSITY of states, *SILICON carbide, *DRUG carriers, *CARBON nanotubes