Química teórica y computacional de materiales (QTCMAT) - Artículos

Artículos

Borates or phosphates? That is the question [2020]
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]
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]
Quantum-mechanical simulations of pressure effects on MgIn2S4 polymorphs [2018]
Chemical Pressure Maps of Molecules and Materials: Merging the Visual and Physical in Bonding Analysis [2018]
Chemical Bond Formation and Rupture Processes: An Application of DFT-Chemical Pressure Approach [2018]
Microscopic analysis of AgCl polymorphism [2017]
Hysteresis and bonding reconstruction in the pressure-induced B3-B1 phase transition of 3C-SiC [2017]
Structure and bonding in crystalline cesium uranyl tetrachloride under pressure [2016]
Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure [2016]
Computer simulations of 3C-SiC under hydrostatic and non-hydrostatic stresses [2016]
Anharmonicity effects in the frictionlike mode of graphite [2016]

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