المؤلفون: Mila Abaeva, Christian Ieritano, W. Scott Hopkins, Derek J. Schipper

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Space Science, Chemical Sciences not elsewhere classified, quantum chemical calculations, natural bonding orbital, mayer bond order, coo )· cf, coo )< sub, dimeric dinickel complex, dpip , widely used 1, nbo calculations quantified, imidazopyrimidine motif reported, cooh (< b, cl )< sub, 4 , 2 , 4 , 3 , unsymmetric ligand 2, based dicopper complex, (< b, dicopper complex, based ligand, 2 -<, dipalladium complex, work describes

العلاقة: https://figshare.com/articles/journal_contribution/Unsymmetrical_Imidazopyrimidine-Based_Ligand_and_Bimetallic_Complexes/24759825Test

الإتاحة: https://doi.org/10.1021/acs.inorgchem.3c03062.s001Test
https://figshare.com/articles/journal_contribution/Unsymmetrical_Imidazopyrimidine-Based_Ligand_and_Bimetallic_Complexes/24759825Test

المؤلفون: Yahia N. Mabkhot, Salim S. Al-Showiman, A. Barakat, S. M. Soliman, Nabila A. Kheder, Mohammed M. Alharbi, Abdulrahman Asayari, Abdullatif Bin Muhsinah, Asad Ullah, Syed Lal Badshah

المصدر: BMC Chemistry, Vol 13, Iss 1, Pp 1-11 (2019)

مصطلحات موضوعية: Thiazole, DFT/B3LYP calculations, Molecular docking, NBO calculations, Chemistry, QD1-999

وصف الملف: electronic resource

العلاقة: http://link.springer.com/article/10.1186/s13065-019-0542-6Test; https://doaj.org/toc/2661-801XTest

الوصول الحر: https://doaj.org/article/7a3b7408344544f3bb117c4cbfa918bfTest

المؤلفون: Anamika Sharma, Ayman El-Faham, Beatriz G. de la Torre, Fernando Albericio

المصدر: Frontiers in Chemistry, Vol 6 (2018)

مصطلحات موضوعية: s-triazine, triorthogonal linker, density functional theory, NBO calculations, electrostatic potential maps, Chemistry, QD1-999

وصف الملف: electronic resource

العلاقة: https://www.frontiersin.org/article/10.3389/fchem.2018.00516/fullTest; https://doaj.org/toc/2296-2646Test

الوصول الحر: https://doaj.org/article/37344318b2c24781916014e01f313c57Test

المؤلفون: Antonio Bauzá, Antonio Frontera

المصدر: Inorganics; Volume 6; Issue 3; Pages: 64

مصطلحات موضوعية: regium-π bond, cation-π interactions, ab initio study, MEP analysis, AIM analysis, NBO calculations

وصف الملف: application/pdf

العلاقة: Coordination Chemistry; https://dx.doi.org/10.3390/inorganics6030064Test

الإتاحة: https://doi.org/10.3390/inorganics6030064Test

المؤلفون: Saied M. Soliman, Abdullatif Bin Muhsinah, Abdulrahman Asayari, Nabila A. Kheder, Syed Lal Badshah, Assem Barakat, Salim S. Al-Showiman, Mohammed M. Al-Harbi, Yahia N. Mabkhot, Asad Ullah

المصدر: BMC Chemistry, Vol 13, Iss 1, Pp 1-11 (2019)
BMC Chemistry

مصطلحات موضوعية: Materials science, DFT/B3LYP calculations, NBO calculations, Charge (physics), General Chemistry, Molecular electronic transition, lcsh:Chemistry, chemistry.chemical_compound, chemistry, lcsh:QD1-999, Atomic electron transition, Intramolecular force, Molecular docking, Molecule, Physical chemistry, Thiazole, Natural bond orbital, Malononitrile, Research Article

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8cc0e8f2d4ae0321b90dfabc97c31376Test
http://link.springer.com/article/10.1186/s13065-019-0542-6Test

المؤلفون: Jorge Edgardo Galván, Sonia E. Ulic, Rocío Daniela Inés Molina, M.E. Tuttolomondo, Mario Eduardo Arena, Maria Eliana Defonsi Lestard, Gustavo A. Echeverría, Aida Ben Altabef, Oscar E. Piro

المصدر: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

مصطلحات موضوعية: 0301 basic medicine, Física Atómica, Molecular y Química, Infrared, Ciencias Físicas, Físico-Química, Ciencia de los Polímeros, Electroquímica, Crystal structure, IR AND RAMAN SPECTROSCPY, 010402 general chemistry, DFT calculations, 01 natural sciences, Catalysis, purl.org/becyt/ford/1 [https], 03 medical and health sciences, symbols.namesake, METHASULFONATE, Normal mode, Phase (matter), Materials Chemistry, purl.org/becyt/ford/1.4 [https], X-RAY CRYSTAL STRUCTURE, Molecule, DFT QUANTUM CHEMISTRY, Fourier transform infrared spectroscopy, Chemistry, NBO calculations, Ciencias Químicas, General Chemistry, Química, purl.org/becyt/ford/1.3 [https], Raman spectroscopies, 0104 chemical sciences, Crystallography, 030104 developmental biology, Química Orgánica, FTIR, symbols, Raman spectroscopy, CIENCIAS NATURALES Y EXACTAS, Natural bond orbital

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ea5c4925ecf974a7779b5f76a2943feTest
https://pubs.rsc.org/en/content/articlelanding/2018/NJ/C7NJ05138GTest

المؤلفون: Sonia E. Ulic, E. Contreras Aguilar, J.E. Galván, A. Ben Altabef, M.E. Defonsi Lestard, M.E. Tuttolomondo

المصدر: SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

مصطلحات موضوعية: Ab initio, Infrared spectroscopy, 010402 general chemistry, 01 natural sciences, Inorganic Chemistry, purl.org/becyt/ford/1 [https], symbols.namesake, Ab initio quantum chemistry methods, Computational chemistry, Materials Chemistry, purl.org/becyt/ford/1.4 [https], Physical and Theoretical Chemistry, Conformational isomerism, Basis set, 010405 organic chemistry, Chemistry, Otras Ciencias Químicas, NBO calculations, Ciencias Químicas, Química, Carbon-13 NMR, 0104 chemical sciences, IR spectroscopy, Raman spectroscopy, symbols, Physical chemistry, Ab initio calculations, CIENCIAS NATURALES Y EXACTAS, Natural bond orbital

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a21322f4e360c5eddd929b4ad9b7b345Test
http://sedici.unlp.edu.ar/handle/10915/103037Test

المؤلفون: Galván, Jorge Edgardo, Contreras Aguilar, Elizabeth, Defonsi Lestard, Maria Eliana, Tuttolomondo, María Eugenia, Ulic, Sonia Elizabeth, Ben Altabef, Aída

مصطلحات موضوعية: IR spectroscopy, Raman spectroscopy, NBO calculations, Ab initio Calculations, https://purl.org/becyt/ford/1.4Test, https://purl.org/becyt/ford/1Test

وصف الملف: application/pdf

العلاقة: info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0020169316306855Test; http://hdl.handle.net/11336/43462Test; Galván, Jorge Edgardo; Contreras Aguilar, Elizabeth; Defonsi Lestard, Maria Eliana; Tuttolomondo, María Eugenia; Ulic, Sonia Elizabeth; et al.; Theoretical and experimental study of a new thiosulfonate derivative: Methyl trifluoromethanethiosulfonate, CF3SO2SCH3. Conformational transferability in CX3SO2S-R compounds; Elsevier Science Sa; Inorganica Chimica Acta; 455; Parte 1; 1-2017; 254-261; CONICET Digital; CONICET

الإتاحة: https://doi.org/10.1016/j.ica.2016.10.020Test
http://hdl.handle.net/11336/43462Test