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Journal of Molecular Modeling|April 23, 2018
Intermolecular interaction as a direct measure of water solubility advantage of meloxicam cocrystalized with carboxylic acidsPiotr CysewskiJournal of Molecular Modeling|October 11, 2021
On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT StudyRafael Alencar Rocha, Renato Batista Dos Santos, Luiz Antonio Ribeiro Júnior, et al.Journal of Molecular Modeling|October 12, 2021
Adsorption performance of modified graphene toward Ti: a first-principles investigationJiaojiao Chen, Tao Shen, Hongchen LiuJournal of Molecular Modeling|September 24, 2021
A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agentsGenisson R Santos, Laise P A Chiari, Aldineia P da Silva, et al.Journal of Molecular Modeling|September 24, 2021
Investigation of fused remote N-heterocyclic silylenes (frNHSis), at DFTEsmail Vessally, Abdol Ghaffar Ebadi, Mohammad Reza Poor Heravi, et al.Journal of Molecular Modeling|October 28, 2021
Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes-a DFT studyMahendiraprabu Ganesan, Selvarengan ParanthamanJournal of Molecular Modeling|October 29, 2021
Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation studyMatine Abdelmalek, Ali Barhoumi, Said Byadi, et al.Journal of Molecular Modeling|October 29, 2021
Organic dyes based on selenophene for efficient dye-sensitized solar cellHussam Bouaamlat, Tayeb Abram, Mohammed Bouachrine, et al.Journal of Molecular Modeling|May 3, 2022
B24N24 nanocage as an electronic sensor for metronidazole drug: density functional theory studiesZhenping Zhou, Xin Liu, Ping LiJournal of Molecular Modeling|April 27, 2022
DFT exploration to tune the silyl group as anchoring unit on the performance of dye-sensitized solar cells: an approach to suppress dye leaching from semiconductor surfaceAnusuya Saha, Bishwajit GangulyPageof 694