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Journal of Molecular Modeling|November 4, 2010
Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonylsGiuliano Alagona, Raffaello Lazzaroni, Caterina GhioJournal of Molecular Modeling|March 4, 2011
Probing ¹³C chemical shielding tensors in cryptolepine and two bromo-substituted analogs for antiplasmodial activityHadi Behzadi, Mohamad Reza Talei Bavil Olyai, David van der SpoelJournal of Molecular Modeling|March 4, 2011
Consequence of one-electron oxidation and one-electron reduction for anilineEwa D Raczyńska, Tomasz M Stępniewski, Katarzyna KolczyńskaJournal of Molecular Modeling|February 15, 2011
Computational design and structure-property relationship studies on heptazinesVikas D Ghule, Radhakrishnan Sarangapani, Pandurang M Jadhav, et al.Journal of Molecular Modeling|February 1, 2011
A comparative study of HIV-1 and HTLV-I protease structure and dynamics reveals a conserved residue interaction networkPia Rücker, Anselm H C Horn, Heike Meiselbach, et al.Journal of Molecular Modeling|February 1, 2011
DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenesVictor D Filimonov, Oleg Kh Poleshchuk, Elena A Krasnokutskaya, et al.Journal of Molecular Modeling|February 1, 2011
Computational study of proton and methyl cation affinities of imidazole-based highly energetic ionic liquidsHari Ji Singh, Uttama MukherjeeJournal of Molecular Modeling|May 8, 2019
Prediction of experimental properties of CO2: improving actual force fieldsRaúl Fuentes-Azcatl, Hector DomínguezJournal of Molecular Modeling|May 9, 2019
Polaron properties in 2D organic molecular crystals: directional dependence of non-local electron-phonon couplingMarcelo Lopes Pereira Junior, Rafael Timóteo de Sousa Júnior, Bernhard Georg Enders Neto, et al.Journal of Molecular Modeling|June 9, 2019
A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditionsSheng-Hai Zhu, Han Qin, Wei Zeng, et al.Pageof 693