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Journal of Molecular Modeling|November 9, 2019
Formation of active species from ruthenium alkylidene catalysts-an insight from computational perspectivePaweł Śliwa, Mariusz P Mitoraj, Filip Sagan, et al.Journal of Molecular Modeling|November 10, 2019
In silico characterization of residues essential for substrate binding of human cystine transporter, xCTMonika Sharma, C R AnirudhJournal of Molecular Modeling|February 6, 2020
Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculationsDan Hong, Wei Zeng, Han Qin, et al.Journal of Molecular Modeling|February 6, 2020
Theoretical study on the gas-phase reaction mechanism of ammonia with nitrous oxideYuyan Li, Rongpei Jiang, Sen Xu, et al.Journal of Molecular Modeling|March 5, 2020
Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical studyQinyi Chen, Haochi Wang, Hui Li, et al.Journal of Molecular Modeling|February 24, 2020
On the nature of the interaction of copper hydride and halide with substituted ethylene and acetyleneSerra Arslancan, Barbara Herrera, Al Mokhtar LamsabhiJournal of Molecular Modeling|October 28, 2019
Ab initio molecular dynamics of free radical-induced oxidation of ergothioneineLaure LespadeJournal of Molecular Modeling|February 15, 2019
A DFT-based study of the hydrogen-bonding interactions between myricetin and ethanol/waterYan-Zhen Zheng, Geng Deng, Rui Guo, et al.Journal of Molecular Modeling|August 20, 2017
Non-deformed singular and non-singular exponential-type potentialsJ J Pe Na, G Ovando, J Morales, et al.Journal of Molecular Modeling|March 24, 2018
Theoretical study of the electronic structure of mono-chloride of lanthanum molecule including spin-orbit coupling effectYaman Hamade, Ahmad El SobbahiPageof 699