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1تقرير
المؤلفون: Yakutovich, Aliaksandr V., Eimre, Kristjan, Schütt, Ole, Talirz, Leopold, Adorf, Carl S., Andersen, Casper W., Ditler, Edward, Du, Dou, Passerone, Daniele, Smit, Berend, Marzari, Nicola, Pizzi, Giovanni, Pignedoli, Carlo A.
المصدر: Comp. Mat. Sci. 188, 110165 (2021)
مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Computational Physics, J.2, I.6, H.4
URL الوصول: http://arxiv.org/abs/2010.02731
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2دورية أكاديمية
المؤلفون: Ditler, Edward, Kumar, Chandan, Luber, Sandra
المصدر: In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 5 October 2023 298
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3دورية أكاديمية
المؤلفون: Yakutovich, Aliaksandr V., Eimre, Kristjan, Schütt, Ole, Talirz, Leopold, Adorf, Carl S., Andersen, Casper W., Ditler, Edward, Du, Dou, Passerone, Daniele, Smit, Berend, Marzari, Nicola, Pizzi, Giovanni, Pignedoli, Carlo A.
المصدر: In Computational Materials Science 15 February 2021 188
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4دورية أكاديمية
لا يتم عرض هذه النتيجة على الضيوف.
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5مورد إلكتروني
المؤلفون: Ditler, Edward; https://orcid.org/0000-0002-5567-3080, Mattiat, Johann; https://orcid.org/0000-0002-7872-4573, Luber, Sandra; https://orcid.org/0000-0002-6203-9379
المصدر: Ditler, Edward; Mattiat, Johann; Luber, Sandra (2023). The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy. Physical Chemistry Chemical Physics (PCCP), 25(21):14672-14685.
مصطلحات الفهرس: Department of Chemistry, 540 Chemistry, Physical and Theoretical Chemistry, General Physics and Astronomy, Journal Article, PeerReviewed, info:eu-repo/semantics/article, info:eu-repo/semantics/publishedVersion
URL:
https://www.zora.uzh.ch/id/eprint/239295/ https://www.zora.uzh.ch/id/eprint/239295
10.1039/d2cp05991f -
6مورد إلكتروني
المؤلفون: Ditler, Edward; https://orcid.org/0000-0002-5567-3080, Kumar, Chandan; https://orcid.org/0000-0001-6510-4204, Luber, Sandra; https://orcid.org/0000-0002-6203-9379
المصدر: Ditler, Edward; Kumar, Chandan; Luber, Sandra (2023). Vibrational circular dichroism spectra of natural products by means of the nuclear velocity perturbation theory. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 298:122769.
مصطلحات الفهرس: Department of Chemistry, 540 Chemistry, Spectroscopy, Instrumentation, Atomic and Molecular Physics, and Optics, Analytical Chemistry, Journal Article, PeerReviewed, info:eu-repo/semantics/article, info:eu-repo/semantics/publishedVersion
URL:
https://www.zora.uzh.ch/id/eprint/239303/ https://www.zora.uzh.ch/id/eprint/239303
10.1016/j.saa.2023.122769 -
7دورية أكاديمية
المؤلفون: Ditler, Edward, Kumar, Chandan, Luber, Sandra
المصدر: Journal of Chemical Physics; 3/14/2021, Vol. 154 Issue 10, p1-13, 13p
مصطلحات موضوعية: POLAR molecules, MOLECULAR orbitals, ABSORPTION spectra, LORENTZIAN function, FINITE differences, SURFACE charges
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8مورد إلكتروني
المؤلفون: Ditler, Edward; https://orcid.org/0000-0002-5567-3080, Luber, Sandra; https://orcid.org/0000-0002-6203-9379
المصدر: Ditler, Edward; Luber, Sandra (2022). Vibrational spectroscopy by means of first-principles molecular dynamics simulations. Wiley Interdisciplinary Reviews. Computational Molecular Science, 12(5):e1605.
مصطلحات الفهرس: Department of Chemistry, 540 Chemistry, Materials Chemistry, Computational Mathematics, Physical and Theoretical Chemistry, Computer Science Applications, Biochemistry, Journal Article, PeerReviewed, info:eu-repo/semantics/article, info:eu-repo/semantics/publishedVersion
URL:
https://www.zora.uzh.ch/id/eprint/225699/ https://www.zora.uzh.ch/id/eprint/225699
10.1002/wcms.1605 -
9دورية أكاديمية
لا يتم عرض هذه النتيجة على الضيوف.
تسجيل الدخول للوصول الكامل. -
10
المؤلفون: Ditler, Edward, Luber, Sandra
المساهمون: University of Zurich, Luber, Sandra
مصطلحات موضوعية: 10120 Department of Chemistry, Computational Mathematics, 1303 Biochemistry, 540 Chemistry, 1706 Computer Science Applications, Materials Chemistry, Physical and Theoretical Chemistry, 1606 Physical and Theoretical Chemistry, 2605 Computational Mathematics, Biochemistry, 2505 Materials Chemistry, Computer Science Applications
وصف الملف: WIREs_Comput_Mol_Sci___2022___Ditler___Vibrational_spectroscopy_by_means_of_first_principles_molecular_dynamics_simulations.pdf - application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2505479e20c1a2ddaea0663fa534d25