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Journal of Molecular Modeling cover

Journal of Molecular Modeling

IF2.5
Papers324
Citations9606
Journal Papers 324
Publication Date
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Non-monotonic Structure-Property Relationships in Small Iron-Doped Boron Clusters: A DFT Study of B n Fe (n=3-6)
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-19
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deleteAsmuruf, Frans Augusthinus; Siallagan, Johnson; Yabansabra, Yuliana Ruth; Krimadi, Lodwyk Nomenzen; Papriani, Nada Pertiwi
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Effect of boron-doping and electric field on CO2 adsorption on C60 fullerene. A DFT study
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-19
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deleteDominguez-Trujillo, Miguel del Carmen; Dorazco-Gonzalez, Alejandro; Mandujano-Ramirez, Humberto Julian; Flores-Chan, Jose Enrique; Sierra-Grajeda, Juan Manuel Tadeo; Martinez-Vargas, Sergio
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Error estimation on the box size correction formula of diffusion coefficient in molecular simulations
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-18
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deleteAkram, Bisma; Ji, Xiangfei; Zhang, Yimeng; Yang, Xiaofeng
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A theoretical study of the optoelectronic, photovoltaic, charge transport and global reactivity parameters of pentaceno [1,2-b:3,4-b′:8,9-b":10,11-b"′] tetrathiophene isomer and its derivatives
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-18
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deleteRana, Manisha; Dangi, Vijay; Arya, Brahamdutt
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Assessment of DFT functionals for chiroptical properties of Fe(acac)3 adduct: a study of M(acac)3 (M = Fe and Co) stereoisomers
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-18
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deleteMorgon, Nelson H.
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Rational design and comparative docking and simulation of modified FLT3 inhibitors: a study on enhanced binding stability and inhibition potency
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-18
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deleteDas, Uddalak; Regati, Dheemanth; Sowdhamini, R.; Kumar, Jitendra
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Molecular dynamics study of water anomalies: a comparison of OPC3 and TIP4P/" models
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-15
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deleteNascimento, Vanderson dos S.; Ferreira, Rogelma M. S.; Barbosa, Marcia C.; Bordin, Jose Rafael
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Molspectra: a general framework for multi-spectra prediction from molecular structures
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-14
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deleteLiu, Zhangqiang; Yang, Congcong; Lai, Runquang; Li, Weihua
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Density functional theory study of Morin coordination with redox-active metal oxides (CdO, PbO, Hg2O, and NiO): structural, electronic, and vibrational insights into chelation behavior
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-13
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deleteNaik, R. Manohar Srinivas; Reddy, A. T. Venkatramana
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π-stack optimizer: framework for the design of one-dimensional supramolecular systems
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IF2.5
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deleteGhosh, Arunima; Susmita, Barik; Singh, Roshan J.; Reddy, Sandeep K.
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Fluorine introduction into asymmetric energetic systems: balancing thermal stability and detonation performance
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IF2.5
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deleteGuo, Zihao; Chen, Yu-cong; Jiang, Shuaijie; Xie, Yao; Yi, Wenbin; Yu, Qiong
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Carbonic anhydrase under the computational lens: a review of advances, challenges, and future directions
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IF2.5
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deleteGhiasi, Mina; Noohi, Bahare
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High-accuracy QSPR models for azeotropic property prediction of binary aromatic hydrocarbon mixtures: a genetic function approximation approach
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-13
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deleteLv, Liping; Zeng, Xingyan; Han, Lin; Guo, Xiaogang; Sun, Shirui; Huang, Huisheng; Wu, Xiaohong; Tang, Deng
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Molecular structural and optoelectronic properties of damnacanthal derivatives: a DFT, TD-DFT, and docking approach
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-12
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deleteKhan, Saira; Al-Namshah, K. S.; Siddique, Farhan; Bibi, Mehvish; Fatima, Rida; Saleem, Muhammad
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Efficient NO electroreduction via MoN2 based on Mars-van-Krevelen mechanism: a novel design approach
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IF2.5
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deleteFan, Jiake; Yang, Lei; Ye, Lixin; Mei, Mengyun; Zhu, Weihua
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Nanoinformatics-guided design and molecular dynamic evaluation of folic acid-functionalized fullerene therapies for lupus nephritis in women
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IF2.5
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deleteWang, Pei; Wang, Ying; Zhang, Yu; Chu, Tianshu; Shao, Fengmin
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On the interactions between 1-butyl-3-methylimidazolium hydrosulphate and indole/quinoline
deleteJournal of Molecular Modeling
IF2.5
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deleteWu, Chongchong; Li, Yongheng; Yang, Guoming; Zhang, Siran; Su, Mengjun; Liu, Dongyuan; Zhang, Haihong; Song, Yangyang; Hou, Zhanggui
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Experimental and theoretical insights into the hydrogen bonding and electronic structure of febuxostat-urea cocrystal: a combined FT-IR and DFT study
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-12
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deleteYadav, Sarita; Shukla, Anuradha; Siddiqui, Shamoon Ahmad; Verma, Priya; Khatoon, Tahira
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Exploring human GABA transporter 3 binders for epilepsy through quantum reactivity analysis, molecular dynamics, machine learning prediction, and network pharmacology
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-12
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deleteAlam, Perwez; Agrawal, Gopal Prasad; Kirtipal, Nikhil; Akhtar, Ali; Khurshid, Fowad
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Hydrogen-bond-regulated optical band-gap engineering and transparency in semi-organic L-glycine succinate crystals
deleteJournal of Molecular Modeling
IF2.5
delete2026-05-12
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deleteKavitha, B.; Delphin, A.
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