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Many-body dispersion interactions in molecular crystal polymorphism.
Marom N, DiStasio RA Jr, Atalla V, Levchenko S, Reilly AM, Chelikowsky JR, Leiserowitz L, Tkatchenko A. Marom N, et al. Among authors: tkatchenko a. Angew Chem Int Ed Engl. 2013 Jun 24;52(26):6629-32. doi: 10.1002/anie.201301938. Epub 2013 May 16. Angew Chem Int Ed Engl. 2013. PMID: 23681762 No abstract available.
Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond.
Kronik L, Tkatchenko A. Kronik L, et al. Among authors: tkatchenko a. Acc Chem Res. 2014 Nov 18;47(11):3208-16. doi: 10.1021/ar500144s. Epub 2014 Jun 5. Acc Chem Res. 2014. PMID: 24901508
Here we show that there are many cases where the simple, minimally empirical pairwise correction scheme of Tkatchenko and Scheffler provides a useful prediction of the structure and properties of molecular crystals. ...Then we show its efficacy for structural determ …
Here we show that there are many cases where the simple, minimally empirical pairwise correction scheme of Tkatchenko and Scheffler p …
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.
Marom N, Tkatchenko A, Rossi M, Gobre VV, Hod O, Scheffler M, Kronik L. Marom N, et al. Among authors: tkatchenko a. J Chem Theory Comput. 2011 Dec 13;7(12):3944-51. doi: 10.1021/ct2005616. Epub 2011 Nov 10. J Chem Theory Comput. 2011. PMID: 26598340
This is achieved by employing conventional (semi)local and (screened-)hybrid functionals, as well as semiempirical hybrid and nonhybrid meta-GGA functionals of the M06 family, with and without interatomic pairwise Tkatchenko-Scheffler corrections. All of those are tested a …
This is achieved by employing conventional (semi)local and (screened-)hybrid functionals, as well as semiempirical hybrid and nonhybrid meta …
Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers.
Marom N, Tkatchenko A, Scheffler M, Kronik L. Marom N, et al. Among authors: tkatchenko a. J Chem Theory Comput. 2010 Jan 12;6(1):81-90. doi: 10.1021/ct900410j. Epub 2009 Dec 3. J Chem Theory Comput. 2010. PMID: 26614321
However, treatment of London dispersion is inherently outside the reach of (semi)local approximations to the exchange-correlation functional as well as of conventional hybrid density functionals based on semilocal correlation. Here, we offer an approach that provides a tre …
However, treatment of London dispersion is inherently outside the reach of (semi)local approximations to the exchange-correlation functional …
Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles.
Azuri I, Hirsch A, Reilly AM, Tkatchenko A, Kendler S, Hod O, Kronik L. Azuri I, et al. Among authors: tkatchenko a. Beilstein J Org Chem. 2018 Feb 9;14:381-388. doi: 10.3762/bjoc.14.26. eCollection 2018. Beilstein J Org Chem. 2018. PMID: 29507643 Free PMC article.
We present a computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotoluene. ...We also find that intramolecular contributions primarily involve the nitro and methyl groups. Finally, we present a prediction …
We present a computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotolue …
193 results