Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces

A Tkatchenko, L Romaner, OT Hofmann, E Zojer… - MRS bulletin, 2010 - cambridge.org
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 …

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 …

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

S Grimme, J Antony, S Ehrlich, H Krieg - The Journal of chemical …, 2010 - pubs.aip.org
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 …

Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals

L Kronik, T Stein, S Refaely-Abramson… - Journal of Chemical …, 2012 - ACS Publications
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 …

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 …

Band structure engineering in organic semiconductors

M Schwarze, W Tress, B Beyer, F Gao, R Scholz… - Science, 2016 - science.org
A key breakthrough in modern electronics was the introduction of band structure
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

I Shafiq, I Amanat, M Khalid, MA Asghar, R Baby… - Synthetic Metals, 2023 - Elsevier
Organic heterocyclic fused ring compounds possess remarkable nonlinear optical (NLO)
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

T Bučko, S Lebègue, J Hafner, JG Angyan - Physical Review B—Condensed …, 2013 - APS
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 …

Gap renormalization of molecular crystals from density-functional theory

S Refaely-Abramson, S Sharifzadeh, M Jain… - Physical Review B …, 2013 - APS
Fundamental gap renormalization due to electronic polarization is a basic phenomenon in
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 …