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Journal of Computational Chemistry|February 28, 2024
Thermal isomerization rates in retinal analogues using Ab-Initio molecular dynamicsSimon Ghysbrecht, Bettina G KellerJournal of Computational Chemistry|March 13, 2024
β-sheets mediate the conformational change and allosteric signal transmission between the AsLOV2 terminiSian Xiao, Mayar Tarek Ibrahim, Gennady M Verkhivker, et al.Journal of Computational Chemistry|March 23, 2024
A theoretical investigation of benzothiadiazole derivatives for high efficiency OLEDsZhiye Zhu, Xiaoqing Wei, Wanzhen LiangJournal of Computational Chemistry|March 29, 2024
Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8- x (x = 1, 2, 3)Lizandra Barrios Herrera, Maicon Pierre Lourenço, Jiří Hostaš, et al.Journal of Computational Chemistry|March 12, 2024
Hydrolysis mechanism of the cyclohexaborate anion: Unraveling the intricaciesLifan Jia, Yunxia Wang, Lulu Song, et al.Journal of Computational Chemistry|July 17, 2024
Theoretical study on the carbon nanomaterial-supported Pt complex electrocatalysts for efficient and selective chlorine evolution reactionJewel Hossen, Naoki NakataniJournal of Computational Chemistry|March 29, 2024
Machine-learning descriptor search on the density of states profile of bimetallic alloy systems and comparison with the d-band center theoryAtsushi IshikawaJournal of Computational Chemistry|April 10, 2024
Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental dataAdam Vavrečka, Kateřina Fatková, Jaroslav V BurdaJournal of Computational Chemistry|January 29, 2024
A neural network potential based on pairwise resolved atomic forces and energiesJas Kalayan, Ismaeel Ramzan, Christopher D Williams, et al.Journal of Computational Chemistry|August 28, 2024
Optimized infrared spectrum of mixturesD P Freitas, F N N Pansini, A J C VarandasPageof 598