المساهمون: Pittner, Jiří [Academy of Sciences of the Czech Republic, Prague (Czech Republic)]

المصدر: Journal of Chemical Physics; 145; 16

وصف الملف: Medium: ED; Size: Article No. 164106

URL الوصول: http://www.osti.gov/scitech/servlets/purl/1339817

المؤلفون: Ortega Álvarez, Pablo, Gil-Guerrero, Sara, Veselinova Marinova, Anzhela, Zanchet, A., González Sánchez, Lola, García Jambrina, Pablo, Sanz-Sanz, Cristina

مصطلحات موضوعية: Triplet state, Full configuration interaction, Density functional theory, Configuration interaction, Correlation-consistent basis sets, Minimum energy path problem, Potential energy surfaces, Potential energy barrier

وصف الملف: application/pdf

Relation: https://doi.org/10.1063/5.0046906; Spanish Ministry of Science and Innovation: FIS2017-83473-C2-P; Spanish Ministry of Science and Innovation: PID2019-107115GB-C21; Spanish Ministry of Science and Innovation: PGC2018-096444-B-I00; Junta de Castilla y León and European Social Fund: Grant No. EDU/601/2020; Fundación Salamanca City of Culture and Knowledge (program for attracting scientific talent to Salamanca); http://hdl.handle.net/10366/146764

الاتاحة: http://hdl.handle.net/10366/146764
https://doi.org/10.1063/5.0046906

المؤلفون: Loreau, Jérôme, Kalugina, Yulia, Faure, A, van Der Avoird, Ad, Lique, François

المساهمون: Catholic University of Leuven = Katholieke Universiteit Leuven (KU Leuven), Tomsk State University Tomsk, Institut de Planétologie et d'Astrophysique de Grenoble (IPAG), Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales Toulouse (CNES)-Centre National de la Recherche Scientifique (CNRS)-Observatoire des Sciences de l'Univers de Grenoble (Fédération OSUG)-Université Grenoble Alpes (UGA), Institute for Molecules and Materials Nijmegen, Radboud University Nijmegen, Laboratoire Ondes et Milieux Complexes (LOMC), Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 0021-9606.

مصطلحات موضوعية: Ab-initio methods, Coupled-cluster methods, Correlation-consistent basis sets, Potential energy surfaces, Comets, Representation theory, Rotational spectra, Dissociation energy, Chemical bonding, [PHYS]Physics [physics]

الاتاحة: https://hal.science/hal-03441838
https://hal.science/hal-03441838v1/document
https://hal.science/hal-03441838v1/file/article_h2ohf_rev.pdf
https://doi.org/10.1063/5.0030064

المؤلفون: Zhou, W, Ge, L, Cooper, GA, Crane, SW, Evans, MH, Ashfold, MNR, Vallance, C

المصدر: Journal of Chemical Physics , 153 (18) , Article 184201. (2020)

مصطلحات موضوعية: MATLAB, Electronic structure methods, Correlation-consistent basis sets, Electrostatics, Computer simulation, Molecular structure, Laser applications, Chemical dynamics, Gas phase, Velocity map imaging

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10171450/7/Cooper_ZhouEtAl_CEISimulations_final%5B1%5D.pdf; https://discovery.ucl.ac.uk/id/eprint/10171450/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10171450/7/Cooper_ZhouEtAl_CEISimulations_final%5B1%5D.pdf
https://discovery.ucl.ac.uk/id/eprint/10171450/

المؤلفون: Salih AKBUDAK

المصدر: Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Vol 21, Iss 3, Pp 847-853 (2017)

مصطلحات موضوعية: Binding energy, Correlation-Consistent basis sets, Electronic structure methods, Coupled Cluster Singles and Doubles with Perturbative Triples (CCSD(T)), Agriculture, Agriculture (General), S1-972, Technology (General), T1-995

Relation: http://dergipark.ulakbim.gov.tr/sdufenbed/article/view/5000212728; https://doaj.org/toc/1308-6529; https://doaj.org/article/1564678a6f4c4455b1a8570f06785a08

الاتاحة: https://doi.org/10.19113/sdufbed.76392
https://doaj.org/article/1564678a6f4c4455b1a8570f06785a08

المؤلفون: Pejlovas, Aaron M., Serrato, Agapito, Lin, Wei, Kukolich, Stephen G.

المصدر: Chemistry Faculty Publications and Presentations

مصطلحات موضوعية: Organic compounds, Rotational spectra, Chemical bonding, Particle tunneling, Correlation-consistent basis sets, Ab-initio methods, Potential energy surfaces, Vibrational states, Centrifugal distortion constant, Spectroscopy, Chemistry

وصف الملف: application/pdf

Relation: https://scholarworks.utrgv.edu/chem_fac/14; https://scholarworks.utrgv.edu/context/chem_fac/article/1013/viewcontent/microwavetropolone.pdf

الاتاحة: https://scholarworks.utrgv.edu/chem_fac/14
https://doi.org/10.1063/1.4940775
https://scholarworks.utrgv.edu/context/chem_fac/article/1013/viewcontent/microwavetropolone.pdf

المؤلفون: Zicler, E., Bacchus-Montabonel, Marie-Christine, Pauzat, F., Chaquin, P., Ellinger, Y.

المساهمون: Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut Lumière Matière Villeurbanne (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 0021-9606.

مصطلحات موضوعية: Ions and properties, Basis sets, Correlation-consistent basis sets, Ab-initio methods, Potential energy surfaces, Interstellar medium, Chemical elements, Diatomic molecule, Astrophysics, Radiative association, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph]

Relation: hal-02110638; https://hal.science/hal-02110638; https://hal.science/hal-02110638/document; https://hal.science/hal-02110638/file/1.4943979.pdf

الاتاحة: https://hal.science/hal-02110638
https://hal.science/hal-02110638/document
https://hal.science/hal-02110638/file/1.4943979.pdf
https://doi.org/10.1063/1.4943979

المؤلفون: S. Gil-Guerrero, A. Veselinova, L. González-Sánchez, Pablo G. Jambrina, Alexander Zanchet, Pablo G. Ortega, Cristina Sanz-Sanz

المساهمون: Agencia Estatal de Investigación (España), Junta de Castilla y León, Fundación Salamanca Ciudad de Cultura y Saberes

المصدر: Digital.CSIC. Repositorio Institucional del CSIC
instname
GREDOS: Repositorio Institucional de la Universidad de Salamanca
Universidad de Salamanca (USAL)
GREDOS. Repositorio Institucional de la Universidad de Salamanca

مصطلحات موضوعية: Minimum energy path problem, General Physics and Astronomy, Triplet state, 010402 general chemistry, Photochemistry, Potential energy barrier, 01 natural sciences, Full configuration interaction, Deprotonation, Correlation-consistent basis sets, 0103 physical sciences, Singlet state, Physical and Theoretical Chemistry, 010304 chemical physics, Chemistry, Substrate (chemistry), Configuration interaction, 0104 chemical sciences, Intersystem crossing, Potential energy surfaces, Density functional theory

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a49c41b00ee6c50168515e6c5f8701a1
http://hdl.handle.net/10261/257934

المؤلفون: Crespo-Otero, Rachel, Suardíaz, Reynier, Montero, Luis Alberto, Garcia de la Vega, José Manuel

المصدر: Crespo-Otero , R , Suardíaz , R , Montero , L A & Garcia de la Vega , J M 2007 , ' Potential Energy Surfaces and Jahn - Teller Effect on CH 4 •••NO Complexes ' , The Journal of Chemical Physics , vol. 127 , no. 10 , 104305 . https://doi.org/10.1063/1.2752805

مصطلحات موضوعية: Jahn-Teller distortion, Band gap, Zero point energy, Correlation-consistent basis sets

الاتاحة: https://hdl.handle.net/1983/1f1dbb2f-8378-45e7-9932-532b31944c18
https://research-information.bris.ac.uk/en/publications/1f1dbb2f-8378-45e7-9932-532b31944c18
https://doi.org/10.1063/1.2752805

المؤلفون: S. Akbudak

المصدر: Volume: 21, Issue: 3 847-853
Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Vol 21, Iss 3, Pp 847-853 (2017)
Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi

مصطلحات موضوعية: Current (mathematics), Selection (relational algebra), Binding energy, Coupled Cluster Singles and Doubles with Perturbative Triples (CCSD(T)), 02 engineering and technology, 01 natural sciences, lcsh:Agriculture, Quantum mechanics, lcsh:Technology (General), 0103 physical sciences, Correlation-Consistent basis sets, Electronic structure methods, Point (geometry), Limit (mathematics), lcsh:Agriculture (General), Basis set, Mathematics, 010304 chemical physics, Basis (linear algebra), lcsh:S, 021001 nanoscience & nanotechnology, lcsh:S1-972, Coupled cluster, Binding energy,Correlation-Consistent basis sets, lcsh:T1-995, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91e0c79d06fd9fd7165f2fca38c46fa2
http://dspace.sdu.edu.tr/xmlui/handle/123456789/20162

المؤلفون: Zhovtobriukh, Iurii, Norman, Patrick, Pettersson, Lars G. M.

المصدر: Journal of Chemical Physics. 150(3)

مصطلحات موضوعية: Crystal lattices, Density functional theory, Amorphous materials, Chemical elements, X-ray absorption spectroscopy, Hydrogen bonding, Correlation-consistent basis sets, Physics, fysik

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-166802

المؤلفون: E. Zicler, Marie-Christine Bacchus-Montabonel, Patrick Chaquin, F. Pauzat, Y. Ellinger

المساهمون: Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)

المصدر: Journal of Chemical Physics
Journal of Chemical Physics, 2016, 144 (11), pp.111103. ⟨10.1063/1.4943979⟩
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (11), pp.111103. ⟨10.1063/1.4943979⟩

مصطلحات موضوعية: General Physics and Astronomy, chemistry.chemical_element, Ab-initio methods, 010402 general chemistry, Astrophysics, 01 natural sciences, Ion, Radiative association, Ab initio quantum chemistry methods, Interstellar medium, Ionization, Correlation-consistent basis sets, 0103 physical sciences, Atom, Radiative transfer, Diatomic molecule, Physical and Theoretical Chemistry, 010303 astronomy & astrophysics, Helium, Chemistry, Noble gas, Ions and properties, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Potential energy surfaces, Chemical elements, Basis sets, Atomic physics, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph]

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::088d0e0c11a82714c297642baea27a0c
https://hal.science/hal-02110638/document

المؤلفون: Schalk, Oliver, Geng, Ting, Hansson, Tony, Thomas, Richard D.

المصدر: Journal of Chemical Physics. 149(8)

مصطلحات موضوعية: Time-resolved photoemission spectroscopy, Photoelectron spectra, Coupled-cluster methods, Time dependent density functional theory, Chemical compounds and components, Chemical bonding, Chemical elements, Rydberg states, Correlation-consistent basis sets, Potential energy surfaces

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-161137

المؤلفون: Anacker, Tony

Thesis Advisors: Friedrich, Joachim, Goedel, Werner A., Technische Universität Chemnitz

مصطلحات موضوعية: info:eu-repo/classification/ddc/540, ddc:540, info:eu-repo/classification/ddc/541, ddc:541, Chemie, Theorie, Molekül, Quantenchemie, Programmierung, Chemie, Theorie, Molekül, Quantenchemie, Programmierung, ab initio, incremental scheme, electron correlation methods, correlation-consistent basis sets, coupled cluster, explicitly correlated methods

الاتاحة: https://monarch.qucosa.de/id/qucosa%3A20404
https://monarch.qucosa.de/api/qucosa%3A20404/attachment/ATT-0/
https://monarch.qucosa.de/api/qucosa%3A20404/attachment/ATT-1/

المؤلفون: Adriana Żyła, Małgorzata A. Broda, Teobald Kupka, Aneta Buczek

المصدر: Journal of Molecular Modeling

مصطلحات موضوعية: Kohn–Sham equations, Anharmonic vibration, Polarization-consistent basis sets, 010402 general chemistry, 01 natural sciences, DFT, STO-nG basis sets, Catalysis, CBS, Inorganic Chemistry, Ethylene, Quantum mechanics, Correlation-consistent basis sets, 0103 physical sciences, Limit (mathematics), Physical and Theoretical Chemistry, VPT2, Basis set, Physics, Original Paper, 010304 chemical physics, Basis (linear algebra), Anharmonicity, Organic Chemistry, 0104 chemical sciences, Computer Science Applications, Computational Theory and Mathematics, Harmonic, Density functional theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ebc01b0fac5d3ecf9eea57e120d03d5
http://europepmc.org/articles/PMC4723629

المؤلفون: Gibson, Joshua S.

Thesis Advisors: Wilson, Angela K., Cundari, Thomas R., Schwartz, Martin, Du, Jincheng

مصطلحات موضوعية: Correlation consistent basis sets, modified embedded atom method, density functional theory

وصف الملف: Text

الاتاحة: https://digital.library.unt.edu/ark:/67531/metadc500219/

المؤلفون: Elsohly, Adel M., Tschumper, Gregory S.

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: Complete basis set limit, Correlation consistent basis sets, Hydrogen bonding, Noncovalent interactions, Polarization consistent basis sets, Chemistry

وصف الملف: application/pdf

Relation: https://scholarsmine.mst.edu/chem_facwork/3887; https://scholarsmine.mst.edu/context/chem_facwork/article/4890/viewcontent/Comparison_of_Polarization_Consistent_and_Correlation_Consistent_Basis_Sets_for_Noncovalent_Interactions.pdf

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/3887
https://doi.org/10.1002/qua.21876
https://scholarsmine.mst.edu/context/chem_facwork/article/4890/viewcontent/Comparison_of_Polarization_Consistent_and_Correlation_Consistent_Basis_Sets_for_Noncovalent_Interactions.pdf

المؤلفون: Tekarli, Sammer M., Drummond, Michael L., Williams, T. Gavin, Cundari, Thomas R., Wilson, Angela K.

المصدر: Journal of Physical Chemistry A, 113(30), American Chemical Society, July 2, 2009, pp. 1-8

مصطلحات موضوعية: density functional theory, transition metals, correlation consistent basis sets

وصف الملف: 8 p.; Text

Relation: https://digital.library.unt.edu/ark:/67531/metadc109722/; ark: ark:/67531/metadc109722

الاتاحة: https://doi.org/10.1021/jp811503v
https://digital.library.unt.edu/ark:/67531/metadc109722/

المؤلفون: Prascher, Brian P.

Thesis Advisors: Wilson, Angela K., Borden, Weston T., Cundari, Thomas R., Schwartz, Martin, McPherson, Michael

مصطلحات موضوعية: Computational chemistry, FOOF, germanium, ab initio, silicon, density functional theory, correlation consistent basis sets, Chemistry, Mathematics., Gaussian basis sets (Quantum mechanics), Molecular orbitals., Density functionals., Computer simulation., Data processing.

وصف الملف: Text

الاتاحة: https://digital.library.unt.edu/ark:/67531/metadc9920/

المؤلفون: Tackett, Brandon S, Li, Yunjing, Clouthier, Dennis J, Pacheco, K L, Schick, G. Alan, Judge, R H

المصدر: College of Natural and Applied Sciences

مصطلحات موضوعية: laser induced fluorescence, anharmonicity constants, molecular structure, Hooke's law, chemical compounds, zero point energy, isotopomers, rotational spectra, correlation-consistent basis sets, emission spectroscop

وصف الملف: application/pdf

Relation: https://bearworks.missouristate.edu/articles-cnas/1336; https://bearworks.missouristate.edu/context/articles-cnas/article/2335/viewcontent/28236787713.pdf

الاتاحة: https://bearworks.missouristate.edu/articles-cnas/1336
https://doi.org/10.1063/1.2355496
https://bearworks.missouristate.edu/context/articles-cnas/article/2335/viewcontent/28236787713.pdf