First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications

J Hermann, RA DiStasio Jr, A Tkatchenko - Chemical Reviews, 2017 - ACS Publications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

Materials perspective on Casimir and van der Waals interactions

LM Woods, DAR Dalvit, A Tkatchenko… - Reviews of Modern …, 2016 - APS
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 …

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 …

Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

F Tran, J Stelzl, P Blaha - The Journal of chemical physics, 2016 - pubs.aip.org
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 …

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 …

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 …

[HTML][HTML] The Augmentation of nanotechnology era: A concise review on fundamental concepts of nanotechnology and applications in material science and technology

SA Ahire, AA Bachhav, TB Pawar, BS Jagdale… - Results in …, 2022 - Elsevier
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 …

Geometrical correction for the inter-and intramolecular basis set superposition error in periodic density functional theory calculations

JG Brandenburg, M Alessio, B Civalleri… - The Journal of …, 2013 - ACS Publications
We extend the previously developed geometrical correction for the inter-and intramolecular
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)

A Kubas, D Berger, H Oberhofer… - The Journal of …, 2016 - ACS Publications
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 …

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 …