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Journal of Molecular Modeling|September 25, 2026
Assessment of the variational quantum eigensolver (VQE) for bond dissociation of H 2 , H 3 + , and CH 5 +Amanda Marques de Lima, Eivson Darlivam Rodrigues de Aguiar Silva, Erico Souza Teixeira, et al.Journal of Molecular Modeling|September 28, 2026
Expanding the chemical space of Bcl-2 inhibitors: a multiscale computational exploration of the benzopyran (chromene) scaffoldKritika Sharma, N D Yash, Mansi Dangi, et al.Journal of Molecular Modeling|September 28, 2026
Derivatives of dPMTO, dMTMO, and dTPT3 as efficient genetic alphabets for artificial DNAN R Jena, R Daheriya, A K SinghJournal of Molecular Modeling|October 23, 2026
First-principles and cluster expansion investigation of Ti-V-Mn AB2 alloys: stability, electronic structure, and mechanical propertiesV Chauke, D M Tshwane, H R ChaukeJournal of Molecular Modeling|October 27, 2026
Alkaline-earth substitution effects on the physical properties and hydrogen-storage performance of cubic MSc3H8 (M = Ba, Ca, Sr) hydrides: a first-principles studyKaoutar Sabir, Nabil Ouahab, Omkaltoume El FatniJournal of Molecular Modeling|October 27, 2026
Interaction dynamics of boswellic acid analogs with TNFR1 and TNFR2: a molecular docking and simulation studyAydin Özmaldar, Hatice AkkayaJournal of Molecular Modeling|October 26, 2026
Pyrolysis mechanism of HTPB-containing ICM-107 composite: A DFTB molecular dynamics studyChunyan Li, Jiake Fan, Jiao ChenJournal of Molecular Modeling|October 24, 2026
Quantifying the physical complexity of chemical architectures through electron-density topologyAkshat SharmaJournal of Molecular Modeling|October 30, 2026
Molecular dynamics investigation of shape-dependent viscosity of silver-water nanofluidsKosar Ghazinezhad, Mofid Gorji, Davood Domiri Ganji, et al.Journal of Molecular Modeling|November 3, 2026
Atomistic investigation of fatigue behavior in single-crystal and polycrystalline aluminum via molecular dynamicsXingsheng Peng, Shanming Fan, Mingjun Peng, et al.Pageof 708