Química teórica y computacional de materiales (QTCMAT) - Artículos

Artículos

What is "many-body" dispersion and should I worry about it? [2020]
NWChem: Past, present, and future [2020]
Experimental and Theoretical Study of SbPO4 under Compression [2020]
Borates or phosphates? That is the question [2020]
Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately [2020]
Analysis of Density-Functional Errors for Noncovalent Interactions between Charged Molecules [2020]
Pressure-induced spin transition and site-selective metallization in CoCl 2 [2019]
Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure [2019]
Gold(i) sulfide: Unusual bonding and an unexpected computational challenge in a simple solid [2019]
Generalized Stress-Redox Equivalence: A Chemical Link between Pressure and Electronegativity in Inorganic Crystals [2019]
Externally driven molecular ratchets on a periodic potential surface: A rate equations approach [2019]
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals [2019]
Controlling the preferential motion of chiral molecular walkers on a surface [2019]
Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials [2019]
Chemical pressure-chemical knowledge: Squeezing bonds and lone pairs within the valence shell electron pair repulsion model [2019]

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