يعرض 1 - 20 نتائج من 49,483 نتيجة بحث عن '"ORBITALS"', وقت الاستعلام: 0.47s تنقيح النتائج
  1. 1
    Academic Journal
    Quantum information reveals that orbital-wise correlation is essentially classical in natural orbitals.

    المؤلفون: Materia, Davide1,2 (AUTHOR), Ratini, Leonardo1,2 (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


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  2. 2
    Academic Journal
    Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems.

    المؤلفون: Mitra, Souvik1 (AUTHOR), Zens, Clara2 (AUTHOR), Kupfer, Stephan2 (AUTHOR), Diddens, Diddo3 (AUTHOR) d.diddens@fz-juelich.de

    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


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  3. 3
    Academic Journal
    Nature and stability of the chemical bond in H3C–XHn (XHn = CH3, NH2, OH, F, Cl, Br, I).

    المؤلفون: Vermeeren, Pascal1 (AUTHOR) p.vermeeren@vu.nl, Bickelhaupt, F. Matthias1,2,3 (AUTHOR) f.m.bickelhaupt@vu.nl

    المصدر: Journal of Chemical Physics. 1/28/2025, Vol. 162 Issue 4, p1-11. 11p.

    مصطلحات موضوعية: *MOLECULAR orbitals, *CHEMICAL stability, *BOND energy (Chemistry), *CHEMICAL bonds, *ELECTRONIC structure


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  4. 4
    Academic Journal
    The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energies.

    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


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  5. 5
    Academic Journal
    Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations.

    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


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  6. 6
    Academic Journal
    Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution.

    المؤلفون: Oshima, Rei1 (AUTHOR), Nakai, Hiromi1,2 (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


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  7. 7
    Academic Journal
    Effect of a single water molecule on the conformational preferences of a capped Pro–Gly dipeptide in the gas phase.

    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


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  8. 8
    Academic Journal
    Exploring direct photodetachment and photodissociation–photodetachment dynamics of platinum iodide anions (PtIn−, n = 2–5) using cryogenic photoelectron spectroscopy.

    المؤلفون: Zhao, Qixu1 (AUTHOR), Zhang, Jian2 (AUTHOR), Li, Xueying1 (AUTHOR), Tang, Peng1 (AUTHOR), Yang, Fan1 (AUTHOR) xuebin.wang@pnnl.gov, Ma, Junyang1 (AUTHOR), Hu, Zhubin1 (AUTHOR), Sun, Haitao1 (AUTHOR) zrsun@phy.ecnu.edu.cn, Wang, Xue-Bin3 (AUTHOR) yyang@lps.ecnu.edu.cn, Sun, Zhenrong1,4 (AUTHOR), Yang, Yan1 (AUTHOR)

    المصدر: Journal of Chemical Physics. 12/7/2024, Vol. 161 Issue 21, p1-10. 10p.

    مصطلحات موضوعية: *FRONTIER orbitals, *PHOTOELECTRON spectroscopy, *ELECTRON affinity, *ELECTRONIC structure, *PHOTODETACHMENT


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  9. 9
    Academic Journal
    Structural and bonding properties of Ta2Cn−/0 (n = 1–7) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations.

    المؤلفون: Zhang, Chao-Jiang1,2 (AUTHOR), Xu, Hong-Guang1,2 (AUTHOR) xlxu@iccas.ac.cn, Xu, Xi-Ling1,2 (AUTHOR) zhengwj@iccas.ac.cn, Zheng, Wei-Jun1,2 (AUTHOR)

    المصدر: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-12. 12p.

    مصطلحات موضوعية: *FRONTIER orbitals, *CHEMICAL structure, *MOLECULAR orbitals, *CHEMICAL bonds, *ANALYTICAL chemistry, *FULLERENES


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  10. 10
    Academic Journal
    Impact of chlorine substitution on valence orbitals and ionization dynamics in 3-chloropyridine: Insights from high-resolution vacuum ultraviolet mass-analyzed threshold ionization study.

    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


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  11. 11
    Academic Journal
    Time-dependent ab initio molecular-orbital decomposition for high-harmonic generation spectroscopy.

    المؤلفون: Marchetta, Marco1 (AUTHOR), Morassut, Chiara1,2 (AUTHOR), Toulouse, Julien2,3 (AUTHOR), Coccia, Emanuele1 (AUTHOR) ecoccia@units.it, Luppi, Eleonora2 (AUTHOR) eleonora.luppi@sorbonne-universite.fr

    المصدر: Journal of Chemical Physics. 11/28/2024, Vol. 161 Issue 20, p1-14. 14p.

    مصطلحات موضوعية: *FRONTIER orbitals, *TIME-dependent Schrodinger equations, *IONIZATION energy, *EXPERIMENTAL literature, *LASER pulses


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  12. 12
    Academic Journal
    Encapsulation-induced hypsochromic shift of emission properties from a cationic Ir(III) complex in a hydrogen-bonded organic cage: A theoretical study.

    المؤلفون: Uratani, Hiroki1,2 (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


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  13. 13
    Academic Journal
    Chemical information from XPS: Theory and experiment for Ni(OH)2.

    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


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  14. 14
    Academic Journal
    A static quantum embedding scheme based on coupled cluster theory.

    المؤلفون: Shee, Avijit1 (AUTHOR) ashee@berkeley.edu, Faulstich, Fabian M.2 (AUTHOR), Whaley, K. Birgitta1,3 (AUTHOR), Lin, Lin4,5 (AUTHOR), Head-Gordon, Martin1,6 (AUTHOR)

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

    مصطلحات موضوعية: *HILBERT space, *ATOMIC orbitals, *POTENTIAL energy, *BUTADIENE, *TORSION


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  15. 15
    Academic Journal
    GW with hybrid functionals for large molecular systems.

    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


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  16. 16
    Academic Journal
    Kohn–Sham fragment energy decomposition analysis.

    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


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  17. 17
    Academic Journal
    A unique approach to address avoided crossings in the charge stabilization curve for LUMO identification.

    المؤلفون: Kumar, Deepak1 (AUTHOR) gupta@iitg.ac.in, Gupta, Ashish Kumar1 (AUTHOR)

    المصدر: Journal of Chemical Physics. 9/7/2024, Vol. 161 Issue 9, p1-12. 12p.

    مصطلحات موضوعية: *FRONTIER orbitals, *QUANTUM chemistry, *NUCLEAR charge, *PARAMETRIC equations, *EQUATIONS of motion


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  18. 18
    Academic Journal
    Maximization of linear independence of basis function products.

    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)


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  19. 19
    Academic Journal
    Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: Theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions.

    المؤلفون: Pokhilko, Pavel1 (AUTHOR) pokhilko@umich.edu, Yeh, Chia-Nan2 (AUTHOR), Morales, Miguel A.2 (AUTHOR), Zgid, Dominika1,3 (AUTHOR)

    المصدر: Journal of Chemical Physics. 8/28/2024, Vol. 161 Issue 8, p1-16. 16p.

    مصطلحات موضوعية: *ATOMIC orbitals, *INTERMOLECULAR interactions, *AMBIGUITY


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  20. 20
    Academic Journal
    Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian.

    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


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