Thermodynamics of calcined clays used in cementitious binders: origin to service life considerations
The use of calcined clays in construction materials has attracted significant attention in the
last few years. Based on the continued need for sustainable construction materials to meet …
last few years. Based on the continued need for sustainable construction materials to meet …
Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides , , , and
J He, K Hummer, C Franchini - Physical Review B, 2014 - APS
Employing the random phase approximation we investigate the binding energy and Van der
Waals (vdW) interlayer spacing between the two layers of bilayer transition metal …
Waals (vdW) interlayer spacing between the two layers of bilayer transition metal …
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
The method proposed by Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)
PRLTAO 0031-9007 10.1103/PhysRevLett. 102.073005] to correct density functional …
PRLTAO 0031-9007 10.1103/PhysRevLett. 102.073005] to correct density functional …
Theoretical study of spin crossover in 30 iron complexes
KP Kepp - Inorganic Chemistry, 2016 - ACS Publications
Iron complexes are important spin crossover (SCO) systems with vital roles in oxidative
metabolism and promising technological potential. The SCO tendency depends on the free …
metabolism and promising technological potential. The SCO tendency depends on the free …
Heterogenous iron oxide assemblages for use in catalytic ozonation: reactivity, kinetics, and reaction mechanism
Heterogeneous catalytic ozonation (HCO) has gained increasing attention as an effective
process to remove refractory organic pollutants from industrial effluents. However …
process to remove refractory organic pollutants from industrial effluents. However …
Structure of hydrated gibbsite and brucite edge surfaces: DFT results and further development of the ClayFF classical force field with metal–O–H angle bending terms
M Pouvreau, JA Greathouse, RT Cygan… - The Journal of …, 2017 - ACS Publications
Molecular scale understanding of the structure and properties of aqueous interfaces with
clays, metal (oxy-) hydroxides, layered double hydroxides, and other inorganic phases is …
clays, metal (oxy-) hydroxides, layered double hydroxides, and other inorganic phases is …
DFT simulation of the adsorption of sodium silicate species on kaolinite surfaces
Y Han, W Liu, J Chen - Applied Surface Science, 2016 - Elsevier
The adsorption of Si (OH) 4 molecules and the SiO (OH) 3− anion on kaolinite surfaces was
studied using density functional theory (DFT) calculations to investigate the dispersion …
studied using density functional theory (DFT) calculations to investigate the dispersion …
Synergistic Use of All-Acceptor Strategies for the Preparation of an Organic Semiconductor and the Realization of High Electron Transport Properties in Organic Field …
S Ren, W Zhang, Z Wang, A Yassar, Z Liao, Z Yi - Polymers, 2023 - mdpi.com
The development of n-type organic semiconductor materials for transporting electrons as
part of logic circuits is equally important to the development of p-type materials for …
part of logic circuits is equally important to the development of p-type materials for …
Accurate and transferable machine learning potential for molecular dynamics simulation of sodium silicate glasses
An accurate and transferable machine learning (ML) potential for the simulation of binary
sodium silicate glasses over a wide range of compositions (from 0 to 50% Na2O) was …
sodium silicate glasses over a wide range of compositions (from 0 to 50% Na2O) was …