المؤلفون: Barker, BA, Seshappan, A, Strubbe, DA

المصدر: Electronic Structure. 6(2)

مصطلحات موضوعية: Nuclear and Plasma Physics, Physical Sciences, spin contamination, open shell, excited states, Bethe-Salpeter equation, spin flip, quantum defects

URL الوصول: https://escholarship.org/uc/item/5wb553pd

المؤلفون: Zouchoune, Bachir^{Aff1, Aff2}, Merzoug, Meriem, Bensalem, Narimene

المصدر: Structural Chemistry: Computational and Experimental Studies of Chemical and Biological Systems. 30(5):1859-1871

المؤلفون: Sheka, Elena F.^Aff8

المساهمون: Maruani, Jean, Series editor^{Aff1, Aff5}, Wilson, Stephen, Series editor^Aff2, Tadjer, Alia, editor^Aff3, Pavlov, Rossen, editor^Aff4, Brändas, Erkki J., editor^Aff6, Delgado-Barrio, Gerardo, editor^Aff7

المصدر: Quantum Systems in Physics, Chemistry, and Biology : Advances in Concepts and Applications. 30:39-63

المؤلفون: Cassam-Chenaï, Patrick^Aff7

المساهمون: Adamo, Carlo, Series editor^Aff1, Ciofini, Ilaria, Series editor^Aff2, Truhlar, Donald G., Series editor^Aff3, Szabados, Ágnes, editor^Aff4, Kállay, Mihály, editor^Aff5, Szalay, Péter G., editor^Aff6

المصدر: Péter R. Surján : A Festschrift from Theoretical Chemistry Accounts. 12:175-180

المؤلفون: Yu Takano, Toru Saito

المصدر: Chemphyschem

مصطلحات موضوعية: Materials science, Guanine, 02 engineering and technology, Activation energy, Electronic structure, 010402 general chemistry, 01 natural sciences, Molecular physics, Spin contamination, Article, QM/MM, chemistry.chemical_compound, Physical and Theoretical Chemistry, spin contamination, Density Functional Theory, Spin-½, Singlet Oxygen, Singlet oxygen, Diradical, QM/MM MD, Articles, DNA, 021001 nanoscience & nanotechnology, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, chemistry, Models, Chemical, Thermodynamics, Density functional theory, oxidation reaction, 0210 nano-technology, DNA, B-Form, Oxidation-Reduction

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::626048d12f2927791d1ec6bd924d1435
http://europepmc.org/articles/PMC8048875

المؤلفون: Zs. É. Mihálka, Péter R. Surján, Ágnes Szabados

المصدر: Journal of Chemical Theory and Computation. 17:4122-4143

مصطلحات موضوعية: Physics, 010304 chemical physics, Context (language use), Function (mathematics), 01 natural sciences, Projection (linear algebra), Spin contamination, Computer Science Applications, symbols.namesake, Classical mechanics, Orthogonality, 0103 physical sciences, symbols, Perturbation theory (quantum mechanics), Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Spin-½

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98eda92dd3461ff410722781961a59df
https://doi.org/10.1021/acs.jctc.1c00305

المؤلفون: Masahiro Mori, Kohei Tada, Shingo Tanaka

المصدر: Chemistry Letters. 50:1057-1061

مصطلحات موضوعية: Battery (electricity), 010405 organic chemistry, Chemistry, Iron fluoride, Plane wave, General Chemistry, Atomic physics, 010402 general chemistry, 01 natural sciences, Spin contamination, 0104 chemical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::592213f33d7c30d1a748bdde867efe42
https://doi.org/10.1246/cl.210040

المؤلفون: Goel, Satyender^Aff22, Masunov, Artëm E.^{Aff22, Aff23}

المساهمون: Hutchison, David, Series editor^Aff1, Kanade, Takeo, Series editor^Aff2, Kittler, Josef, Series editor^Aff3, Kleinberg, Jon M., Series editor^Aff4, Mattern, Friedemann, Series editor^Aff5, Mitchell, John C., Series editor^Aff6, Naor, Moni, Series editor^Aff7, Nierstrasz, Oscar, Series editor^Aff8, Pandu Rangan, C., Series editor^Aff9, Steffen, Bernhard, Series editor^Aff10, Sudan, Madhu, Series editor^Aff11, Terzopoulos, Demetri, Series editor^Aff12, Tygar, Doug, Series editor^Aff13, Vardi, Moshe Y., Series editor^Aff14, Weikum, Gerhard, Series editor^Aff15, Allen, Gabrielle, editor^Aff16, Nabrzyski, Jarosław, editor^Aff17, Seidel, Edward, editor^Aff18, van Albada, Geert Dick, editor^Aff19, Dongarra, Jack, editor^Aff20, Sloot, Peter M. A., editor^Aff21

المصدر: Computational Science – ICCS 2009 : 9th International Conference Baton Rouge, LA, USA, May 25-27, 2009 Proceedings, Part II. 5545:141-150

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المؤلفون: Casida, M.E., Ipatov, A., Cordova, F.

المساهمون: Beig, R., editor, Beiglböck, W., editor, Domcke, W., editor, Englert, B.-G., editor, Frisch, U., editor, Hänggi, P., editor, Hasinger, G., editor, Hepp, K., editor, Hillebrandt, W., editor, Imboden, D., editor, Jaffe, R. L., editor, Lipowsky, R., editor, Löhneysen, H. v., editor, Ojima, I., editor, Sornette, D., editor, Theisen, S., editor, Weise, W., editor, Wess, J., editor, Zittartz, J., editor, Marques, Miguel A.L., editor^Aff1, Ullrich, Carsten A., editor^Aff2, Nogueira, Fernando, editor^Aff3, Rubio, Angel, editor^Aff4, Burke, Kieron, editor^Aff5, Gross, Eberhard K. U., editor^Aff6

المصدر: Time-Dependent Density Functional Theory. 706:243-257