First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
Materials perspective on Casimir and van der Waals interactions
Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir
forces, are of universal nature present at any length scale between any types of systems …
forces, are of universal nature present at any length scale between any types of systems …
Nanomaterials properties
AB Asha, R Narain - Polymer science and nanotechnology, 2020 - Elsevier
Over the past few decades, nanomaterials and nanotechnologies have attracted
tremendous attention in researches because of their outstanding physical, chemical, and …
tremendous attention in researches because of their outstanding physical, chemical, and …
Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
A large panel of old and recently proposed exchange-correlation functionals belonging to
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
Mesoporous TiO2 thin films: State of the art
F Scarpelli, TF Mastropietro, T Poerio… - … Dioxide-Material for a …, 2018 - books.google.com
Mesoporous trolled porosity, TiO2 high thin flexibility films (MTTFs), in composition, thanks to
their and particularly surface high surface area, condesign, are promising candidates in …
their and particularly surface high surface area, condesign, are promising candidates in …
Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against band structure …
M Gerosa, CE Bottani, L Caramella, G Onida… - Physical Review B, 2015 - APS
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk
polymorphs of wide-gap oxide semiconductors ZnO, TiO 2, ZrO 2, and WO 3. We are …
polymorphs of wide-gap oxide semiconductors ZnO, TiO 2, ZrO 2, and WO 3. We are …
[HTML][HTML] The Augmentation of nanotechnology era: A concise review on fundamental concepts of nanotechnology and applications in material science and technology
The present era in terms of research is recognised as an era of nanoscience and
nanotechnology. Since almost all the branches of science, engineering and technology are …
nanotechnology. Since almost all the branches of science, engineering and technology are …
Geometrical correction for the inter-and intramolecular basis set superposition error in periodic density functional theory calculations
We extend the previously developed geometrical correction for the inter-and intramolecular
basis set superposition error (gCP) to periodic density functional theory (DFT) calculations …
basis set superposition error (gCP) to periodic density functional theory (DFT) calculations …
Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD (T)) is
widely considered to be the “gold standard” of ab initio quantum chemistry. Using the …
widely considered to be the “gold standard” of ab initio quantum chemistry. Using the …
Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides
MF Peintinger, MJ Kratz, T Bredow - Journal of Materials Chemistry A, 2014 - pubs.rsc.org
The structure, electronic properties and relative stability of seven thermodynamically stable,
meta-stable and high-pressure alumina polymorphs as well as the structure and relative …
meta-stable and high-pressure alumina polymorphs as well as the structure and relative …