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Journal of Molecular Modeling 封面图

Journal of Molecular Modeling

IF2.5
论文数324
被引数9606
期刊论文 324
发表时间
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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)小尺寸铁掺杂硼团簇中的非单调构效关系：B n Fe (n=3-6)的DFT研究
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硼掺杂和电场对C60富勒烯上CO2吸附的影响。DFT研究
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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分子模拟中扩散系数盒子尺寸修正公式的误差估计
deleteJournal of Molecular Modeling
IF2.5
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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五环[1,2-b:3,4-b′:8,9-b":10,11-b"′]四噻吩异构体及其衍生物的光电、光伏、电荷传输和全局反应性参数的理论研究
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IF2.5
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deleteRana, Manisha; Dangi, Vijay; Arya, Brahamdutt
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Rational design and comparative docking and simulation of modified FLT3 inhibitors: a study on enhanced binding stability and inhibition potency理性设计与修饰的FLT3抑制剂的比较对接和模拟：一项关于增强结合稳定性和抑制活性的研究
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deleteDas, Uddalak; Regati, Dheemanth; Sowdhamini, R.; Kumar, Jitendra
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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评估DFT函数用于Fe(acac)3加合物的手性光学性质：M(acac)3 (M = Fe和Co)对映异构体的研究
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IF2.5
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deleteMorgon, Nelson H.
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Molecular dynamics study of water anomalies: a comparison of OPC3 and TIP4P/" models水分子动力学研究中的反常现象：OPC3与TIP4P/"模型的比较
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 structuresMolspectra：一种从分子结构进行多谱预测的通用框架
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IF2.5
delete2026-05-14
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deleteLiu, Zhangqiang; Yang, Congcong; Lai, Runquang; Li, Weihua
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π-stack optimizer: framework for the design of one-dimensional supramolecular systemsπ-堆积优化器：一维超分子系统设计的框架
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IF2.5
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deleteGhosh, Arunima; Susmita, Barik; Singh, Roshan J.; Reddy, Sandeep K.
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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基于密度泛函理论对莫林与氧化还原活性金属氧化物（CdO、PbO、Hg₂O和NiO）的配位作用研究：配位行为的结构、电子和振动见解
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deleteNaik, R. Manohar Srinivas; Reddy, A. T. Venkatramana
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Fluorine introduction into asymmetric energetic systems: balancing thermal stability and detonation performance将氟引入非对称含能体系：平衡热稳定性和爆轰性能
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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碳酸酐酶在计算视野下：进展、挑战与未来方向的综述
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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高精度QSPR模型用于二元芳香烃混合物共沸性质预测：一种遗传函数近似方法
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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 approachdamnacanthal衍生物的分子结构与光电器件性能：DFT、TD-DFT和对接研究方法
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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基于Mars-van-Krevelen机制的MoN2高效电催化NO还原：一种新颖的设计方法
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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纳米信息学指导下的叶酸功能化富勒烯疗法在女性狼疮肾炎中的分子动力学评估
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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关于1-丁基-3-甲基咪唑硫酸氢盐与吲哚/喹啉之间相互作用的研究
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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 studyfebuxostat-尿素共晶的氢键和电子结构：FT-IR与DFT结合研究
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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通过量子反应性分析、分子动力学、机器学习预测和网络药理学探索人类GABA转运蛋白3的癫痫结合剂
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deleteAlam, Perwez; Agrawal, Gopal Prasad; Kirtipal, Nikhil; Akhtar, Ali; Khurshid, Fowad
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A diagnostic analysis of B3LYP thermochemical errors: physical origins, system dependence, and practical implications对B3LYP热化学误差的诊断分析：物理起源、体系依赖性及实际意义
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deleteHadi, Hayder M.
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