Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces
Van der Waals (vdW) interactions play a prominent role in the structure and function of
organic/organic and organic/inorganic interfaces. Their accurate determination from first …
organic/organic and organic/inorganic interfaces. Their accurate determination from first …
Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond
L Kronik, A Tkatchenko - Accounts of chemical research, 2014 - ACS Publications
Conspectus Molecular crystals are ubiquitous in many areas of science and engineering,
including biology and medicine. Until recently, our ability to understand and predict their …
including biology and medicine. Until recently, our ability to understand and predict their …
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
The method of dispersion correction as an add-on to standard Kohn–Sham density
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals
Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the …
Y Minenkov, Å Singstad, G Occhipinti… - Dalton Transactions, 2012 - pubs.rsc.org
We have investigated the performance of eight popular density functionals, four of which are
“standard” functionals not including dispersion (B3LYP, BP86, PBE, and TPSS) and four of …
“standard” functionals not including dispersion (B3LYP, BP86, PBE, and TPSS) and four of …
Band structure engineering in organic semiconductors
A key breakthrough in modern electronics was the introduction of band structure
engineering, the design of almost arbitrary electronic potential structures by alloying different …
engineering, the design of almost arbitrary electronic potential structures by alloying different …
Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration
Organic heterocyclic fused ring compounds possess remarkable nonlinear optical (NLO)
amplitude, are potentially employed in optical computing and nano-photonics. Herein …
amplitude, are potentially employed in optical computing and nano-photonics. Herein …
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 …
Gap renormalization of molecular crystals from density-functional theory
Fundamental gap renormalization due to electronic polarization is a basic phenomenon in
molecular crystals. Despite its ubiquity and importance, all conventional approaches within …
molecular crystals. Despite its ubiquity and importance, all conventional approaches within …
Graphite and hexagonal boron-nitride have the same interlayer distance. Why?
O Hod - Journal of chemical theory and computation, 2012 - ACS Publications
Graphite and hexagonal boron nitride (h-BN) are two prominent members of the family of
layered materials possessing a hexagonal lattice structure. While graphite has nonpolar …
layered materials possessing a hexagonal lattice structure. While graphite has nonpolar …