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Journal of Molecular Modeling|December 16, 2025
Boron-modified phenolic resin: thermal stability and decomposition mechanisms via experiments and simulationsXiao-Feng Qing, Xiao Liu, Qing Han, et al.Journal of Molecular Modeling|April 29, 2025
Theoretical study of complexes based on lithium tetraamine and its fluorinated derivatives in interaction with Li-, Na-, and K- anions: study of static and dynamic NLO parameters by DFTMourad Zouaoui-Rabah, Madani Hedidi, Abdelkader M Elhorri, et al.Journal of Molecular Modeling|April 15, 2025
Cl2 gas properties, temperature, and humidity effects on SnO2 sensor response: transition state theory studyMudar Ahmed Abdulsattar, Hasan Mudar Almaroof, Wedyan Jawad Al-SarafJournal of Molecular Modeling|May 19, 2025
Unveiling the influence of fastest nobel prize winner discovery: alphafold's algorithmic intelligence in medical sciencesNiki Najar Najafi, Reyhaneh Karbassian, Helia Hajihassani, et al.Journal of Molecular Modeling|May 19, 2025
Structural dynamics of LDL receptor interactions with E498A and R499G variants of PCSK9Nur Alya Amirah Azhar, Yung-An Chua, Hapizah Nawawi, et al.Journal of Molecular Modeling|May 19, 2025
Molecular dynamics simulation of TNT/PYRN cocrystal PBXsYu-Hang Han, Xin-Yi Li, Zhong-Liang Ma, et al.Journal of Molecular Modeling|May 13, 2025
Formation pathways of hydrogen polysulfides in sulfur-bearing natural gas reservoirs from density functional theory calculationsYing Qin, Shuangli Yue, Donghui Xu, et al.Journal of Molecular Modeling|April 21, 2025
First principles calculations of electronic, vibrational, and thermodynamic properties of 3,6-dinitro-1,2,4,5-tetrazine biguanideXiao-Zong DouJournal of Molecular Modeling|November 18, 2025
Study on the thermal oxidation mechanism of oleic acid based on density functional theoryQiantong Huang, Mengfan Niu, Keqiang Lai, et al.Journal of Molecular Modeling|October 29, 2025
Strain regulation of the optoelectronic characteristics of arsenene/PtSeS heterostructure: promoting smart diagnosisLisha Lin, Jing LiPageof 695