Gérard, Hélène Chaquin, Patrick Maddaluno, Jacques
Published in
Journal of Molecular Modeling
A simple numerical experiment is presented which allows tuning the lithium electrophilicity, a parameter strongly affected by the solvent and additives coordination. A series of coordination of Li+ to carbanions or polydentate nucleophiles is examined showing the potential and the limits of this approach. The results suggest that such a simple tric...
Nhat, Pham Vu Nguyen, Pham Tran Nguyen Si, Nguyen Thanh
Published in
Journal of Molecular Modeling
Density functional theory (DFT) calculations are employed to examine the adsorption behaviors of cysteine on the gold surface using Au6 and Au8 species as model reactants. Computed results show that cysteine molecules prefer to bind with gold clusters via the S-atom of the thiol group in vacuum and thiolate group in water. The gas-phase adsorption ...
Shiroudi, Abolfazl Safaei, Zahra Kazeminejad, Zahra Repo, Eveliina Pourshamsian, Khalil
Published in
Journal of Molecular Modeling
Density functional theory investigations at the DFT-B3LYP/6-311++G** theoretical level employed to determine the tautomerism, substituent effects of 4-substituted 4-amino-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione, and its derivatives (4-R-H, 4-R-CH3, 4-R-F, 4-R-NO2) in the selected solvent (acetone, acetonitrile, and dichloromethane) and gas ...
Zhao, Xiaotian Huang, Wanqiu Song, Dandan Lin, Runxing Huang, Hong Huang, Junjun Wu, Bo Huang, Yugang Ye, Guodong
Published in
Journal of Molecular Modeling
The activation or functionalization of the saturated C-H is an extremely active field at present. We have explored the triplet state thioxanthone in reactivity of the hydrogen transfer reaction between donors and acceptors. In our works, two donors with quasi-inert sp3 C-H of skipped diene (3,6-nonadiene) and cyclic acetals (benzodioxole) reacted w...
Tian, Shikai Luo, Yi Zhao, Zhongqin Deng, Nan Ren, Gan
Published in
Journal of Molecular Modeling
Viologen-based ionic liquids can form various microscopic structures at different temperatures. In this work, the dynamics of dimethyl-viologen bis-(tetrafluoroborate) ([VIO2+][Tf2N−]2) ionic liquid within 400–800 K has been exploited by molecular dynamics simulations. [VIO2+][Tf2N−]2 exhibits a supercooled liquid analogous diffusion and structural...
Nejad, Marjan A. Umstätter, Philipp Urbassek, Herbert M.
Published in
Journal of Molecular Modeling
Using molecular dynamics simulations, the adsorption and diffusion of doxorubicin drug molecules in boron nitride nanotubes are investigated. The interaction between doxorubicin and the nanotube is governed by van der Waals attraction. We find strong adsorption of doxorubicin to the wall for narrow nanotubes (radius of 9 Å). For larger radii (12 an...
Praski, Aleksander Jaworska, Maria Lodowski, Piotr
Published in
Journal of Molecular Modeling
In this work, the geometry, acid-base properties, pKa, electronic spectra, and fluorescence spectrum of anticonvulsant drug lamotrigine (LTG) are investigated with the DFT/TD-DFT method and PCM solvent model. Calculated transition with the B3LYP functional at 295 nm corresponds to experimental absorption transition at 306 nm in water. In acidic con...
Sarikavak, Kübra Kurtay, Gülbin Sevin, Fatma
Published in
Journal of Molecular Modeling
Herein, our primary motivation was to elucidate the electronic and physicochemical properties of a novel molecular dyad consisting of ferrocene (Fc; electron donor), urea (u; linker), and amphoteric benzimidazole (BI; electron acceptor) entities. The sensor responses were investigated for various divalent transition metal cations (Mn2+, Fe2+, Co2+,...
Domański, Mateusz A. Wolański, Łukasz Szarek, Paweł Grochala, Wojciech
Published in
Journal of Molecular Modeling
Rhodium, a 4d transition metal and a lighter analogue of iridium, is known to exhibit its highest VIth oxidation state in RhF6 molecule. In this report, the stability and decomposition pathways of two species containing rhodium at a potentially formal +IX oxidation state, [RhO4]+ and RhNO3, have been investigated theoretically within the framework ...
Koçak, İzzet Alıcı, Hakan
Published in
Journal of Molecular Modeling
In recent years, nicotinamide adenine dinucleotide (NADH) and its oxidized form (NAD+) have withdrawn a substantial attention since they possess a significant place in both biosensor and biofuel cell studies. However, the transformation of NADH to NAD+ brings about the surface passivation and fouling at the most of corresponding conductive material...
