المؤلفون: Aljaafreh Mamduh J., Hussein Rageh. K.

المصدر: Open Physics, Vol 22, Iss 1, Pp 922-8 (2024)

مصطلحات موضوعية: pyrroles, dft/td-dft, frontier molecular orbitals, uv/vis spectra, optoelectronic and sensing properties, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2391-5471

URL الوصول: https://doaj.org/article/3c0600b0792c4c0b82cca4fcd100293e

المؤلفون: Muhammad Khalid, Sadia Jamal, Ataualpa Albert Carmo Braga, Muhammad Haroon, Rajeh Alotaibi, Ke Chen

المصدر: Journal of Saudi Chemical Society, Vol 28, Iss 4, Pp 101903- (2024)

مصطلحات موضوعية: Chlorothiazole, Selenophene, DFT, Frontier molecular orbitals, Open circuit voltage, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S131961032400098X; https://doaj.org/toc/1319-6103

URL الوصول: https://doaj.org/article/310aff189e9a41eaa413897aafd90723

المؤلفون: Fátima Suárez‐Blas, Lorenzo Pandolfi, Matías J. Alonso‐Navarro, Sergi Riera‐Galindo, José Ignacio Martínez, Bernhard Dörling, Alejandro Funes, Albert Harillo‐Baños, Elisabetta Venuti, María Mar Ramos, Mariano Campoy‐Quiles, José L. Segura

المصدر: Advanced Energy & Sustainability Research, Vol 5, Iss 6, Pp n/a-n/a (2024)

مصطلحات موضوعية: annealing, frontier molecular orbitals, organic solar cells, photoluminescence, quantum calculations, rylenimide, Environmental technology. Sanitary engineering, TD1-1066, Renewable energy sources, TJ807-830

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2699-9412

URL الوصول: https://doaj.org/article/ef8a5b20d92340b6abbc7e518192bf61

المؤلفون: Tuo Chang, Fang Yang, Tangyan Chen

المصدر: Molecules, Vol 29, Iss 13, p 2957 (2024)

مصطلحات موضوعية: intramolecular hydrogen bond, excited-state intramolecular proton transfer, frontier molecular orbitals, flavone, potential energy surfaces, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/29/13/2957; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/d8b79291cb4f4438a91f12dcd0657acc

المؤلفون: Domingo Cesar Carrascal-Hernandez, Maximiliano Mendez-Lopez, Daniel Insuasty, Samira García-Freites, Marco Sanjuan, Edgar Márquez

المصدر: Gels, Vol 10, Iss 6, p 386 (2024)

مصطلحات موضوعية: carbon dioxide, CO2-capture, frontier molecular orbitals, green-hydrogen, DFT, Science, Chemistry, QD1-999, Inorganic chemistry, QD146-197, General. Including alchemy, QD1-65

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2310-2861/10/6/386; https://doaj.org/toc/2310-2861

URL الوصول: https://doaj.org/article/3dd36667605f4584a2148d82991b4214

المؤلفون: Jin, Ruifa^{Aff1, Aff2, IDs00894023056808_cor1}, Zhang, Xinhao^{Aff1, Aff2}, Xin, Jingfan^{Aff1, Aff2}, Xiao, Wenmin^{Aff1, Aff2}

المصدر: Journal of Molecular Modeling: Computational Chemistry - Life Science - Advanced Materials - New Methods. 29(9)

المؤلفون: Bülbül, Hakan^{Aff1, IDs1087002100909x_cor1}, Köysal, Yavuz, Yıldırım, Sema Öztürk, Ünlüer, Dilek, Soylu, Mustafa Serkan, Butcher, Ray J.

المصدر: Journal of Chemical Crystallography. 52(4):440-449

المؤلفون: Loukova, G. V.^{Aff1, IDS0018143922060121_cor1}, Milov, A. A.

المصدر: High Energy Chemistry. 56(6):511-513

المؤلفون: Muhammad Khalid, Zubaria Saeed, Iqra Shafiq, Muhammad Adnan Asghar, Ataualpa Albert Carmo Braga, Saad M. Alshehri, Muhammad Safwan Akram, Suvash Chandra Ojha

المصدر: Journal of Saudi Chemical Society, Vol 27, Iss 4, Pp 101683- (2023)

مصطلحات موضوعية: Non-fullerene Compounds, DFT Study, NLO Properties, Frontier Molecular Orbitals, Natural Bond Orbitals, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S131961032300087X; https://doaj.org/toc/1319-6103

URL الوصول: https://doaj.org/article/2aa79e1eaa8847649cbfbc83781b1faa

المؤلفون: Koyadeen, T. Rafsa^Aff18, Rajak, A. R. Abdul^Aff18, Gaidhane, Vilas H.^Aff18

المساهمون: Kacprzyk, Janusz, Series Editor^Aff1, Pal, Nikhil R., Advisory Editor^Aff2, Bello Perez, Rafael, Advisory Editor^Aff3, Corchado, Emilio S., Advisory Editor^Aff4, Hagras, Hani, Advisory Editor^Aff5, Kóczy, László T., Advisory Editor^Aff6, Kreinovich, Vladik, Advisory Editor^Aff7, Lin, Chin-Teng, Advisory Editor^Aff8, Lu, Jie, Advisory Editor^Aff9, Melin, Patricia, Advisory Editor^Aff10, Nedjah, Nadia, Advisory Editor^Aff11, Nguyen, Ngoc Thanh, Advisory Editor^Aff12, Wang, Jun, Advisory Editor^Aff13, Thakkar, Falgun, editor^Aff14, Saha, Geetali, editor^Aff15, Shahnaz, Celia, editor^Aff16, Hu, Yu-Chen, editor^Aff17

المصدر: Proceedings of the International e-Conference on Intelligent Systems and Signal Processing : e-ISSP 2020. 1370:457-472