Computational studies on a selection of phosphite esters as antioxidants for polymeric materials
Karthika, A. M., Thomas, Tiju, Augustine, Cyril
Published in Journal of molecular modeling (01.08.2024)
Published in Journal of molecular modeling (01.08.2024)
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Journal Article
Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations
Nawaf, Sameer, Rzaij, Jamal M., Al-Jobory, Alaa A., Motlak, Moaaed
Published in Journal of molecular modeling (01.08.2024)
Published in Journal of molecular modeling (01.08.2024)
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Journal Article
Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms
Salta, Zoi, Schaefer, Thomas, Tasinato, Nicola, Kieninger, Martina, Katz, Aline, Herrmann, Hartmut, Ventura, Oscar N.
Published in Journal of molecular modeling (01.08.2024)
Published in Journal of molecular modeling (01.08.2024)
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Journal Article
Reaction force constant as a descriptor of the principle of non-perfect synchronization
Barrales-Martínez, César, Carmona, Danilo J., Oller, Javier, Flor-Lopez, Andrés F., Urrutia-Fernández, Kevin, Richter, Sebastián, Albornoz, Agustín, Martínez-Araya, Jorge, Jaque, Pablo
Published in Journal of molecular modeling (10.10.2024)
Published in Journal of molecular modeling (10.10.2024)
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Journal Article
Ursolic acid interaction with transcription factors BRAF, V600E, and V600K: a computational approach towards new potential melanoma treatments
Aguilera-Durán, Giovanny, Hernández-Castro, Stephanie, Loera-García, Brenda V., Rivera-Vargas, Alex, Alvarez-Baltazar, J. M., Cuevas-Flores, Ma Del Refugio, Romo-Mancillas, Antonio
Published in Journal of molecular modeling (10.10.2024)
Published in Journal of molecular modeling (10.10.2024)
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Journal Article
Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications
Khan, Saira, Hussain, Riaz, Sattar, Abdul, Assiri, Mohammed A., Imran, Muhammad, Ajaz Hussain, Yawer, Mirza Arfan, Hussain, Riaz, Mehboob, Muhammad Yasir, Sumrra, Sajjad Hussain, Khalid, Muhammad, Ayub, Khurshid
Published in Journal of molecular modeling (01.03.2022)
Published in Journal of molecular modeling (01.03.2022)
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Journal Article
Molecular dynamics study of three amino acids as corrosion inhibitor for copper in hydrochloric acid solution
Xu, X. T., Xu, H. W., Cui, Y. F., Li, W., Wang, Y., Zhang, X. Y.
Published in Journal of molecular modeling (01.03.2022)
Published in Journal of molecular modeling (01.03.2022)
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Journal Article
Introducing KICK-MEP: exploring potential energy surfaces in systems with significant non-covalent interactions
García-Argote, Williams, Ruiz, Lina, Inostroza, Diego, Cardenas, Carlos, Yañez, Osvaldo, Tiznado, William
Published in Journal of molecular modeling (08.10.2024)
Published in Journal of molecular modeling (08.10.2024)
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Journal Article
A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs)
Sekkat, Yassir, Fitri, Asmae, Britel, Omar, Benjelloun, Adil Touimi, Benzakour, Mohammed, Mcharfi, Mohammed
Published in Journal of molecular modeling (01.01.2024)
Published in Journal of molecular modeling (01.01.2024)
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Journal Article
Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches
Amanullah, Ali, Usman, Ans, Muhammad, Iqbal, Javed, Iqbal, Muhammad Adnan, Shoaib, Muhammad
Published in Journal of molecular modeling (01.08.2019)
Published in Journal of molecular modeling (01.08.2019)
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Journal Article
How to search for and reveal a hidden intermediate? The ELF topological description of non-synchronicity in double proton transfer reactions under oriented external electric field
Labet, Vanessa, Geoffroy-Neveux, Antoine, Alikhani, Mohammad Esmaïl
Published in Journal of molecular modeling (04.10.2024)
Published in Journal of molecular modeling (04.10.2024)
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Journal Article
Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities
Zhao, Yilin, Zhao, Dongbo, Liu, Shubin, Rong, Chunying, Ayers, Paul W.
Published in Journal of molecular modeling (03.10.2024)
Published in Journal of molecular modeling (03.10.2024)
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Journal Article
Theoretical study of adsorption of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single-layer WS2
Zhao, Danqi, Wen, Yang, Li, Zhiqiang, Cui, Yan, Zhao, Yimin, Lu, Teng-Fei, He, Ming, Song, Bo, Zhang, Zhihua
Published in Journal of molecular modeling (01.10.2024)
Published in Journal of molecular modeling (01.10.2024)
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