المؤلفون: A.V. Kotomkin, Yu.D. Orlov

المصدر: Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, Iss 15, Pp 456-464 (2023)

مصطلحات موضوعية: inductive effect, electronegativity, electron structure, enthalpy of formation, quantum theory of atoms in molecules, electron density, fluorine alkanes, fluorethanes, fluorpropanes, Physical and theoretical chemistry, QD450-801

وصف الملف: electronic resource

العلاقة: https://physchemaspects.ru/2023/doi-10-26456-pcascnn-2023-15-456/?lang=enTest; https://doaj.org/toc/2226-4442Test; https://doaj.org/toc/2658-4360Test

الوصول الحر: https://doaj.org/article/e5e588a48f06467daff759b3f0af8b6cTest

المؤلفون: V.V. Turovtsev, E.M. Chernova, E.A. Miroshnichenko, Yu.D. Orlov

المصدر: Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, Iss 15, Pp 1049-1058 (2023)

مصطلحات موضوعية: quantum theory of atoms in molecules, electron density, electronegativity, inductive effect, free valence, radical center, Physical and theoretical chemistry, QD450-801

وصف الملف: electronic resource

العلاقة: https://physchemaspects.ru/2023/doi-10-26456-pcascnn-2023-15-1049/?lang=enTest; https://doaj.org/toc/2226-4442Test; https://doaj.org/toc/2658-4360Test

الوصول الحر: https://doaj.org/article/d29efd29252b4a4fb6d45643229246a3Test

المؤلفون: Karima Rouibah, Hana Ferkous, Meniai Abdessalam-Hassan, Bencheikh Lehocine Mossab, Abir Boublia, Christel Pierlot, Amdjed Abdennouri, Ivalina Avramova, Manawwer Alam, Yacine Benguerba, Alessandro Erto

المصدر: Molecules, Vol 29, Iss 9, p 2135 (2024)

مصطلحات موضوعية: chromium, adsorption, kaolinite, DFT, COSMO-RS, quantum theory of atoms in molecules (QTAIM), Organic chemistry, QD241-441

وصف الملف: electronic resource

العلاقة: https://www.mdpi.com/1420-3049/29/9/2135Test; https://doaj.org/toc/1420-3049Test

الوصول الحر: https://doaj.org/article/96cfd97ecfb04fc7a14f867b3382fb44Test

المؤلفون: Román Hidalgo, Cristina, Aranda Merino, Noemí, López Pérez, Germán, Sánchez Coronilla, Antonio, Villar Navarro, Mercedes, Martín Valero, María Jesús

المساهمون: Universidad de Sevilla. Departamento de Química Analítica, Universidad de Sevilla. Departamento de Química Física, Universidad de Sevilla. FQM106: Carbolinas, European Commission (EC). Fondo Europeo de Desarrollo Regional (FEDER), Ministerio de Ciencia e Innovación (MICIN). España, Agencia Estatal de Investigación. España, Ministerio de Ciencia, Innovación y Universidades (MICINN). España, Junta de Andalucía

مصطلحات موضوعية: Chitosan, Biopolymeric support, Electromembrane extraction, Fluoroquinolones, Molecular modelization, Quantum theory of atoms in molecules

العلاقة: Analytica Chimica Acta, 1179, 338832.; PGC2018-096608- B-C22; RED2018-102522-T; FQM-106; https://doi.org/10.1016/j.aca.2021.338832Test; https://idus.us.es/handle//11441/153283Test

الإتاحة: https://doi.org/10.1016/j.aca.2021.338832Test
https://idus.us.es/handle//11441/153283Test

المؤلفون: Zaki Safi, Nuha Wazzan

المصدر: Journal of Taibah University for Science, Vol 17, Iss 1 (2023)

مصطلحات موضوعية: Favipiravir, quantum theory of atoms in molecules (QTAIM), intramolecular hydrogen bond (IMHB), substitution effect, natural bond orbital (NBO), nonlinear optics (NLO), Science (General), Q1-390

وصف الملف: electronic resource

العلاقة: https://doaj.org/toc/1658-3655Test

الوصول الحر: https://doaj.org/article/f409ca0e50fa4942be76e30e741e78e5Test

المؤلفون: Beatriz I. Avalos, Gonzalo A. Ojeda, Erica D. Spinnenhirn, Belén A. Acevedo, Margarita M. Vallejos

المصدر: Food Chemistry Advances, Vol 3, Iss , Pp 100503- (2023)

مصطلحات موضوعية: Legume by-products, Agricultural waste, Solvent extraction, Density Functional Theory (DFT), Quantum Theory of Atoms in Molecules (QTAIM), Food processing and manufacture, TP368-456

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2772753X23003246Test; https://doaj.org/toc/2772-753XTest

الوصول الحر: https://doaj.org/article/10fd5b60cfd643b0b7566aa23c3a2417Test

المؤلفون: Mi, Xiao Peng, Lu, Hui, Xu, Tianlv, Früchtl, Herbert, van Mourik, Tanja, Paterson, Martin J., Kirk, Steven R., Jenkins, Samantha

المصدر: Mi , X P , Lu , H , Xu , T , Früchtl , H , van Mourik , T , Paterson , M J , Kirk , S R & Jenkins , S 2023 , ' Response of the mechanical and chiral character of ethane to ultra-fast laser pulses ' , Journal of Computational Chemistry , vol. Early View . https://doi.org/10.1002/jcc.27225Test

مصطلحات موضوعية: Chiral, Electron dynamics, Ethane, Next generation quantum theory of atoms in molecules, Ultra-fast laser

وصف الملف: application/pdf

العلاقة: https://research-portal.st-andrews.ac.uk/en/researchoutput/response-of-the-mechanical-and-chiral-character-of-ethane-to-ultrafast-laser-pulsesTest(184b7b7d-c809-4987-a4f0-a08f01ea1a49).html

الإتاحة: https://doi.org/10.1002/jcc.27225Test
https://research-portal.st-andrews.ac.uk/en/researchoutput/response-of-the-mechanical-and-chiral-character-of-ethane-to-ultrafast-laser-pulsesTest(184b7b7d-c809-4987-a4f0-a08f01ea1a49).html
https://research-repository.st-andrews.ac.uk/bitstream/10023/28399/1/Mi_2023_JCC_Ethane_Laser_pulse_AAM.pdfTest
https://research-repository.st-andrews.ac.uk/bitstream/10023/28399/2/Mi_2023_JCC_SupplMat_AAM.pdfTest

المؤلفون: CADOR, Aël, Tognetti, Vincent, JOUBERT, Laurent, Popelier, Paul

المصدر: CADOR , A , Tognetti , V , JOUBERT , L & Popelier , P 2023 , ' Aza-Michael Addition in Explicit Solvent: A Relative Energy Gradient – Interacting Quantum Atoms Study ' , ChemPhysChem , vol. 24 , no. 24 , e202300529 . https://doi.org/10.1002/cphc.202300529Test

مصطلحات موضوعية: Interacting quantum atoms (IQA), Mayr’s electrophilicity, Michael addition, Quantum theory of atoms-in-molecules (QTAIM), Relative Energy Gradient (REG)

العلاقة: https://research.manchester.ac.uk/en/publications/cb866ab7-47f2-45e9-8a15-2d0ac0775bcaTest

الإتاحة: https://doi.org/10.1002/cphc.202300529Test
https://research.manchester.ac.uk/en/publications/cb866ab7-47f2-45e9-8a15-2d0ac0775bcaTest

المؤلفون: Vidal-Daza, Isaac, Sánchez Navas, Antonio, Hernández Laguna, Alfonso

مصطلحات موضوعية: Orthorhombic carbonates, Aragonite group, Compressibility, Density functional theory, Quantum theory of atoms in molecules

العلاقة: Vidal-Daza, I., Sánchez-Navas, A. & Hernández-Laguna, A. Compressional behavior of the aragonite-structure carbonates to 6 GPa. Phys Chem Minerals 50, 13 (2023).; https://hdl.handle.net/10481/81609Test

الإتاحة: https://doi.org/10.1007/s00269-023-01237-6Test
https://hdl.handle.net/10481/81609Test

المؤلفون: Sławomir J. Grabowski

المصدر: International Journal of Molecular Sciences; Volume 24; Issue 15; Pages: 12212

مصطلحات موضوعية: Ga···C triel bond, crystal structures, quantum theory of atoms in molecules, natural bond orbital, energy decomposition analysis

جغرافية الموضوع: agris

وصف الملف: application/pdf

العلاقة: Physical Chemistry and Chemical Physics; https://dx.doi.org/10.3390/ijms241512212Test

الإتاحة: https://doi.org/10.3390/ijms241512212Test