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Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions.
Venkataram PS, Hermann J, Tkatchenko A, Rodriguez AW. Venkataram PS, et al. Among authors: tkatchenko a. Phys Rev Lett. 2017 Jun 30;118(26):266802. doi: 10.1103/PhysRevLett.118.266802. Epub 2017 Jun 29. Phys Rev Lett. 2017. PMID: 28707905
Such a theory is especially important when considering vdW interactions at mesoscopic scales, i.e., between molecules and structured surfaces with features on the scale of molecular sizes, in which case the finite sizes, complex shapes, and resulting nonlocal electronic ex …
Such a theory is especially important when considering vdW interactions at mesoscopic scales, i.e., between molecules and structured …
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions.
Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M. Santra B, et al. Among authors: tkatchenko a. J Chem Phys. 2008 Nov 21;129(19):194111. doi: 10.1063/1.3012573. J Chem Phys. 2008. PMID: 19026049
A subset of the xc functionals tested for smaller water clusters [I. Santra et al., J. Chem. Phys. 127, 184104 (2007)] has been considered. ...A many-body decomposition of the total interaction energies within the hexamers leads to the conclusion that the failure li
A subset of the xc functionals tested for smaller water clusters [I. Santra et al., J. Chem. Phys. 127, 184104 (2007)] has been consi
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data.
Tkatchenko A, Scheffler M. Tkatchenko A, et al. Phys Rev Lett. 2009 Feb 20;102(7):073005. doi: 10.1103/PhysRevLett.102.073005. Epub 2009 Feb 20. Phys Rev Lett. 2009. PMID: 19257665
We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations. Our method relies on the summation of interatomic C6 coefficients, derived from the electron density of a mol …
We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic …
Dispersion-corrected Møller-Plesset second-order perturbation theory.
Tkatchenko A, DiStasio RA Jr, Head-Gordon M, Scheffler M. Tkatchenko A, et al. J Chem Phys. 2009 Sep 7;131(9):094106. doi: 10.1063/1.3213194. J Chem Phys. 2009. PMID: 19739848
We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectified by adding a correction Delta C(n)/R(n), to its long-range behavior. The dispersion-corr …
We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory (MP2) for the dispersion interaction be …
Stacking and registry effects in layered materials: the case of hexagonal boron nitride.
Marom N, Bernstein J, Garel J, Tkatchenko A, Joselevich E, Kronik L, Hod O. Marom N, et al. Among authors: tkatchenko a. Phys Rev Lett. 2010 Jul 23;105(4):046801. doi: 10.1103/PhysRevLett.105.046801. Epub 2010 Jul 19. Phys Rev Lett. 2010. PMID: 20867872
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. ...A nearly free-sliding path is identified, along which band gap modulations of ∼0.6  eV are obtained. We pro …
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density funct …
Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.
Tkatchenko A, Rossi M, Blum V, Ireta J, Scheffler M. Tkatchenko A, et al. Phys Rev Lett. 2011 Mar 18;106(11):118102. doi: 10.1103/PhysRevLett.106.118102. Epub 2011 Mar 16. Phys Rev Lett. 2011. PMID: 21469900
In contrast with a physiological environment (solvated or condensed phases), an in vacuo study provides well-defined "clean room" conditions to analyze the intramolecular interactions that largely control the structure, stability, and folding or unfolding dynamics. Here we …
In contrast with a physiological environment (solvated or condensed phases), an in vacuo study provides well-defined "clean room" con …
Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.
Ren X, Tkatchenko A, Rinke P, Scheffler M. Ren X, et al. Among authors: tkatchenko a. Phys Rev Lett. 2011 Apr 15;106(15):153003. doi: 10.1103/PhysRevLett.106.153003. Epub 2011 Apr 12. Phys Rev Lett. 2011. PMID: 21568551
Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. ...Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions... …
Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the stan …
Hydrogen bonds and van der waals forces in ice at ambient and high pressures.
Santra B, Klimeš J, Alfè D, Tkatchenko A, Slater B, Michaelides A, Car R, Scheffler M. Santra B, et al. Among authors: tkatchenko a. Phys Rev Lett. 2011 Oct 28;107(18):185701. doi: 10.1103/PhysRevLett.107.185701. Epub 2011 Oct 25. Phys Rev Lett. 2011. PMID: 22107644
At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. ...
At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have …
Van der Waals interactions in ionic and semiconductor solids.
Zhang GX, Tkatchenko A, Paier J, Appel H, Scheffler M. Zhang GX, et al. Among authors: tkatchenko a. Phys Rev Lett. 2011 Dec 9;107(24):245501. doi: 10.1103/PhysRevLett.107.245501. Epub 2011 Dec 5. Phys Rev Lett. 2011. PMID: 22243011
Fast and accurate modeling of molecular atomization energies with machine learning.
Rupp M, Tkatchenko A, Müller KR, von Lilienfeld OA. Rupp M, et al. Among authors: tkatchenko a. Phys Rev Lett. 2012 Feb 3;108(5):058301. doi: 10.1103/PhysRevLett.108.058301. Epub 2012 Jan 31. Phys Rev Lett. 2012. PMID: 22400967
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a nonlinear statistical r …
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear …
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