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Journal of Computational Chemistry|May 24, 2023
Structural, electronic, magnetic and thermoelectric properties of Tl2 NbX6 (X = Cl, Br) variant perovskites calculated via density functional theoryMalak Azmat Ali, Aboud Ahmed Awadh Bahajjaj, Samah Al-Qaisi, et al.Journal of Computational Chemistry|June 23, 2015
Saturn SystemsHabib U Rehman, Nida A McKee, Michael L McKeeJournal of Computational Chemistry|July 1, 2015
SDA 7: A modular and parallel implementation of the simulation of diffusional association softwareMichael Martinez, Neil J Bruce, Julia Romanowska, et al.Journal of Computational Chemistry|July 2, 2015
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modelingTatiana Vasilevskaya, Maria G Khrenova, Alexander V Nemukhin, et al.Journal of Computational Chemistry|July 4, 2015
Benchmark calculations of the adsorption of aromatic molecules on grapheneWeizhou Wang, Tao Sun, Yu Zhang, et al.Journal of Computational Chemistry|July 4, 2015
Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigationMichael Stenrup, Roland Lindh, Ignacio Fdez GalvánJournal of Computational Chemistry|July 16, 2015
Contrasting electronic requirements for C-H binding and C-H activation in d(6) half-sandwich complexes of rhenium and tungstenMurugesan Thenraj, Ashoka G SamuelsonJournal of Computational Chemistry|June 16, 2015
A potential with low point charges for pure siliceous zeolitesSudhir K Sahoo, Nisanth N NairJournal of Computational Chemistry|June 16, 2015
Mode-tracking based stationary-point optimizationMaike Bergeler, Carmen Herrmann, Markus ReiherJournal of Computational Chemistry|June 19, 2015
The role of induced current density in Steroelectronic effects: Perlin effectJoseelyne G Hernández-Lima, Jose E Barquera-Lozada, Gabriel Cuevas, et al.Pageof 598