المؤلفون: Lara Martínez-Fernández, Roberto Improta

المصدر: Molecules, Vol 30, Iss 2, p 298 (2025)

مصطلحات موضوعية: DFT calculations, double hybrids, absorption spectra, vibrational effects, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/30/2/298; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/2e89ab4fcb844301a93f5504fd9d3ea4

المؤلفون: del Mazo-Sevillano, Pablo, Félix-González, D., Aguado, A., Sanz-Sanz, C., Kwon, D.-H., Roncero, O.

مصطلحات موضوعية: Potential energy surfaces, non-adiabatic dynamics, isotopic and vibrational effects, plasmas, astrochemistry, ddc:530

وصف الملف: 19 Seiten; application/pdf

Relation: https://refubium.fu-berlin.de/handle/fub188/38923; http://dx.doi.org/10.17169/refubium-38639

الاتاحة: https://refubium.fu-berlin.de/handle/fub188/38923
https://doi.org/10.17169/refubium-38639
https://doi.org/10.1080/00268976.2023.2183071

المؤلفون: Mazo, Pablo del, Félix-González, D., Aguado, Alfredo, Sanz-Sanz, Cristina, Kwon, D.H., Roncero, Octavio

المساهمون: Ministerio de Ciencia e Innovación (España), Korea Atomic Energy Research Institute, Universidad Autónoma de Madrid, https://ror.org/02gfc7t72

مصطلحات موضوعية: Potential energy surfaces, Non-adiabatic dynamics, Isotopic and vibrational effects, Plasmas, Astrochemistry

Relation: #PLACEHOLDER_PARENT_METADATA_VALUE#; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122549NB-C21/ES/DINAMICA DE REACCION CUANTICA Y SEMICLASICA/; Publisher's version; http://dx.doi.org/10.1080/00268976.2023.2183071; Sí; Molecular Physics 122: e2183071 (2024); http://hdl.handle.net/10261/360176

الاتاحة: http://hdl.handle.net/10261/360176
https://doi.org/10.1080/00268976.2023.2183071

المؤلفون: Alsabagh, Abdel Salam Y., Xu, Yigeng, Virk, Muhammad S., Badran, Omar

المصدر: Wind Engineering, 2015 Jan 01. 39(1), 83-96.

URL الوصول: https://www.jstor.org/stable/90006861

المؤلفون: Karl-Heinz Böhm, Klaus Banert, Alexander A. Auer

المصدر: Molecules, Vol 19, Iss 4, Pp 5301-5312 (2014)

مصطلحات موضوعية: secondary isotope effects, NMR chemical shieldings, zero point vibrational effects, electronic structure calculations, ab-initio calculations, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: http://www.mdpi.com/1420-3049/19/4/5301; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/126f0ad190c747a189b24418d9eae748

المؤلفون: Macák, Peter, 1977

مصطلحات موضوعية: nonlinear optics. solvent effects, vibrational effects, local field factors, two-photon adborpetin, reaction field

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3330
https://kth.diva-portal.org/smash/get/diva2:9119/FULLTEXT01.pdf

المؤلفون: Jakubowska, Katarzyna

مصطلحات موضوعية: hamiltonian Diraca-Coulomba, hesjan molekularny, harmoniczne częstości drgań, poprawka ZPV, efekty wibracyjne, efekty relatywistyczne, jądrowa stała ekranowania, jądrowa stała sprzężenia spinowo-spinowego, magnetyczny rezonans jądrowy, Dirac-Coulomb hamiltonian, molecular hessian, harmonic vibrational frequencies, ZPV correction, vibrational effects, DFT, relativistic effects, nuclear shielding constant, nuclear spin-spin coupling constant, nuclear magnetic resonance

وصف الملف: application/pdf

Relation: https://repozytorium.uw.edu.pl//handle/item/4411

الاتاحة: https://repozytorium.uw.edu.pl//handle/item/4411

المؤلفون: Böhm, Karl-Heinz

Thesis Advisors: Auer, Alexander, Banert, Klaus, Technische Universität Chemnitz

مصطلحات موضوعية: info:eu-repo/classification/ddc/541, ddc:541, Isotopomer, Isotopeneffekt, Quantenchemie, Magnetische Kernresonanz, Sekundäre Isotopeneffekte, NMR-chemische Verschiebungen, Nullpunktsschwingungseffekte, Elektronenstrukturrechnungen, ab-initio Berechnungen, secondary isotope effects, NMR chemical shieldings, zero point vibrational effects, electronic structure calculations, ab-initio calculations

الاتاحة: https://monarch.qucosa.de/id/qucosa%3A20031
https://monarch.qucosa.de/api/qucosa%3A20031/attachment/ATT-0/
https://monarch.qucosa.de/api/qucosa%3A20031/attachment/ATT-1/

المساهمون: Fricker, H

المصدر: Sulzer Tech. Rev. No. Nuclex 72, 55-62(1972).; Other Information: Orig. Receipt Date: 30-JUN-73

وصف الملف: Medium: X

URL الوصول: http://www.osti.gov/scitech/biblio/4571143

المؤلفون: Böhm, Karl-Heinz

المساهمون: Auer, Alexander, Banert, Klaus, Technische Universität Chemnitz

مصطلحات موضوعية: Isotopomer, Isotopeneffekt, Quantenchemie, Magnetische Kernresonanz, secondary isotope effects, NMR chemical shieldings, zero point vibrational effects, electronic structure calculations, ab-initio calculations, ddc:541, Sekundäre Isotopeneffekte, NMR-chemische Verschiebungen, Nullpunktsschwingungseffekte, Elektronenstrukturrechnungen, ab-initio Berechnungen

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______218::ed50c101aa9979b53f9f38372193c4cc
https://monarch.qucosa.de/id/qucosa:20031

المؤلفون: Sinan Akpinar, Iole Armenise, Paolo Defazio, Fabrizio Esposito, Pablo Gamallo, Carlo Petrongolo, Ramon Sayos

المصدر: Chemical physics
398 (2012): 81–89. doi:10.1016/j.chemphys.2011.05.005
info:cnr-pdr/source/autori:Sinan Akpinar, Iole Armenise, Paolo Defazio, Fabrizio Esposito, Pablo Gamallo, Carlo Petrongolo and Ramon Sayos/titolo:Quantum mechanical and quasiclassical Born-Oppenheimer dynamics of the reaction N2(X1Sigmag+)+O(3P)->N(4S)+NO(X2Pi) on the N2O a3A" and b3A' surfaces/doi:10.1016%2Fj.chemphys.2011.05.005/rivista:Chemical physics (Print)/anno:2012/pagina_da:81/pagina_a:89/intervallo_pagine:81–89/volume:398

مصطلحات موضوعية: WP and QCT snapshots, Vibrational effects, Insertion and abstraction mechanisms, Reaction dynamics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=cnr_________::0b408104ad7245fe425c1b7f0a1d56aa
https://publications.cnr.it/doc/34641

المؤلفون: Silvia Tinte, Eric L. Shirley

مصطلحات موضوعية: Coupling, Bethe–Salpeter equation, Absorption spectroscopy, Chemistry, Ciencias Físicas, Born–Oppenheimer approximation, Condensed Matter Physics, EXCITED STATES, symbols.namesake, Molecular vibration, Excited state, symbols, General Materials Science, VIBRATIONAL EFFECTS, FIRST PRINCIPLES, Atomic physics, Absorption (electromagnetic radiation), BETHE SALPETER, CIENCIAS NATURALES Y EXACTAS, Doppler broadening, Física de los Materiales Condensados

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c8eb9b22042a73eb6cbbc94a073705fa
http://iopscience.iop.org/article/10.1088/0953-8984/20/36/365221/meta

المؤلفون: Mathiak, G., Plescher, E., Willnecker, R.

مصطلحات موضوعية: liquid diffusion, vibrational effects, microgravity

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______1640::f05dd515608834f0db5842e5b994a5ee
https://elib.dlr.de/16150/

المؤلفون: Mathiak, G., Willnecker, R., Plescher, E.

مصطلحات موضوعية: Parabolic Flights, vibrational effects

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______1640::b549877907f12b04b4919e1e0fddc47a
https://elib.dlr.de/15976/

المؤلفون: Cristina Puzzarini, Roberto Linguerri, Majdi Hochlaf

مصطلحات موضوعية: Biophysics, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ζ basis set, vibrational fundamental bands, vibrational effects permits, predict rotational constants, obtain fundamental frequencies, mean absolute error, hybrid scheme based, composite scheme based, ab initio <, triplet states using, core correlation effects, linear chain honco, first accurate structural, electronic ground state, provide molecular structures, molecular structure, core approximation, calculations using, spectroscopic properties, perturbative treatment, nco upon, lowest singlet, honco dissociates, estimated accuracy, equilibrium geometries

Relation: https://figshare.com/articles/journal_contribution/Insights_into_the_Molecular_Structure_and_Spectroscopic_Properties_of_HONCO_An_Accurate_i_Ab_Initio_i_Study/24498288

الاتاحة: https://doi.org/10.1021/acs.jpca.3c05741.s001
https://figshare.com/articles/journal_contribution/Insights_into_the_Molecular_Structure_and_Spectroscopic_Properties_of_HONCO_An_Accurate_i_Ab_Initio_i_Study/24498288

المؤلفون: Kasper Tolborg, Aron Walsh

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, studying disordered crystals, significantly better agreement, relaxation trajectories available, commonly neglected due, cluster expansion construction, accurate phonon dispersions, vibrational free energy, vibrational free energies, experimental phase diagrams, calculated phase diagrams, solid solutions relies, allow routine inclusion, accurate computational predictions, cluster expansion method, vibrational effects results, >, low computational cost, phase diagrams, computational cost, accurate predictions, solid solutions, cluster expansions, vibrational entropy

Relation: https://figshare.com/articles/journal_contribution/Low-Cost_Vibrational_Free_Energies_in_Solid_Solutions_with_Machine_Learning_Force_Fields/24840539

الاتاحة: https://doi.org/10.1021/acs.jpclett.3c03083.s001
https://figshare.com/articles/journal_contribution/Low-Cost_Vibrational_Free_Energies_in_Solid_Solutions_with_Machine_Learning_Force_Fields/24840539

المؤلفون: Tinte, Silvia Noemi, Shirley, Eric

مصطلحات موضوعية: Vibrational Effects, Excited States, First Principles, Bethe Salpeter, https://purl.org/becyt/ford/1.3, https://purl.org/becyt/ford/1

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/20/36/365221/meta; http://hdl.handle.net/11336/19508; Tinte, Silvia Noemi; Shirley, Eric; Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods; Iop Publishing; Journal Of Physics: Condensed Matter; 20; 36; 12-2008; 1-6; 365221

الاتاحة: http://hdl.handle.net/11336/19508

المؤلفون: Mabbs, Richard, Mbaiwa, Foster, Wei, Jie, Van Duzor, Matthew, Gibson, Stephen, Cavanagh, Steven, Lewis, Brenton

المصدر: Physical Review A: Atomic, Molecular and Optical Physics

مصطلحات موضوعية: Keywords: Electron anisotropy, Experimental evidence, Ground electronic state, Molecular anions, Photo-detachment, Photoelectron angular distributions, Theoretical models, Theoretical treatments, Vibrational dependence, Vibrational effects, Vibronic coupling, Angul

Relation: http://hdl.handle.net/1885/21326; https://openresearch-repository.anu.edu.au/bitstream/1885/21326/5/Mabbs_ObservationOfVibrationDependant.pdf.jpg; https://openresearch-repository.anu.edu.au/bitstream/1885/21326/7/01_Mabbs_Observation_of_2010.pdf.jpg

الاتاحة: http://hdl.handle.net/1885/21326
https://doi.org/10.1103/PhysRevA.82.011401
https://openresearch-repository.anu.edu.au/bitstream/1885/21326/5/Mabbs_ObservationOfVibrationDependant.pdf.jpg
https://openresearch-repository.anu.edu.au/bitstream/1885/21326/7/01_Mabbs_Observation_of_2010.pdf.jpg

المؤلفون: BENCIVENNI, Luigi, CAMINITI, Ruggero, SADUN, Claudia, A. FELTRIN, F. RAMONDO

المساهمون: Bencivenni, Luigi, Caminiti, Ruggero, Feltrin, A., Ramondo, F., Sadun, Claudia

مصطلحات موضوعية: oxyacids and carboxylic acid, vibrational effects

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:A1992HZ66300010; volume:257; firstpage:369; lastpage:403; numberofpages:35; journal:JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM; http://hdl.handle.net/11573/88224; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0001354021; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=A1992HZ66300010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=0c7ff228ccbaaa74236f48834a34396a

الاتاحة: http://hdl.handle.net/11573/88224
https://doi.org/10.1016/0166-1280(92)85051-L
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=A1992HZ66300010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=0c7ff228ccbaaa74236f48834a34396a

المؤلفون: A. Feltrin, Claudia Sadun, Luigi Bencivenni, Fabio Ramondo, Ruggero Caminiti

مصطلحات موضوعية: chemistry.chemical_classification, biology, Electronic correlation, Chemistry, oxyacids and carboxylic acids, vibrational effects, Gaussian orbital, Analytical chemistry, Condensed Matter Physics, Biochemistry, Inorganic acids, Boric acid, chemistry.chemical_compound, Computational chemistry, biology.protein, Physical and Theoretical Chemistry, Inorganic compound, Organic anion

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2b12b41075d461e3f9324cc3d644cbe
http://hdl.handle.net/11573/88224