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Many-body van der Waals interactions in molecules and condensed matter.
DiStasio RA Jr, Gobre VV, Tkatchenko A. DiStasio RA Jr, et al. Among authors: tkatchenko a. J Phys Condens Matter. 2014 May 28;26(21):213202. doi: 10.1088/0953-8984/26/21/213202. Epub 2014 May 8. J Phys Condens Matter. 2014. PMID: 24805055 Review.
This work reviews the increasing evidence that many-body van der Waals (vdW) or dispersion interactions play a crucial role in the structure, stability and function of a wide variety of systems in biology, chemistry and physics. ...These applications demonstrate tha …
This work reviews the increasing evidence that many-body van der Waals (vdW) or dispersion interactions play a crucial role in the st …
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
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 …
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 …
Collective many-body van der Waals interactions in molecular systems.
DiStasio RA Jr, von Lilienfeld OA, Tkatchenko A. DiStasio RA Jr, et al. Among authors: tkatchenko a. Proc Natl Acad Sci U S A. 2012 Sep 11;109(37):14791-5. doi: 10.1073/pnas.1208121109. Epub 2012 Aug 24. Proc Natl Acad Sci U S A. 2012. PMID: 22923693 Free PMC article.
Van der Waals (vdW) interactions are ubiquitous in molecules and condensed matter, and play a crucial role in determining the structure, stability, and function for a wide variety of systems. The accurate prediction of these interactions from first principles is …
Van der Waals (vdW) interactions are ubiquitous in molecules and condensed matter, and play a crucial role in determining the structu …
Accurate and efficient method for many-body van der Waals interactions.
Tkatchenko A, DiStasio RA Jr, Car R, Scheffler M. Tkatchenko A, et al. Phys Rev Lett. 2012 Jun 8;108(23):236402. doi: 10.1103/PhysRevLett.108.236402. Epub 2012 Jun 7. Phys Rev Lett. 2012. PMID: 23003978
This is achieved by combining the Tkatchenko-Scheffler van der Waals (vdW) method [Phys. Rev. Lett. 102, 073005 (2009)] with the self-consistent screening equation of classical electrodynamics. This leads to a seamless description of polarization and depolarization …
This is achieved by combining the Tkatchenko-Scheffler van der Waals (vdW) method [Phys. Rev. Lett. 102, 073005 (2009)] with the self …
Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.
Tkatchenko A, Ambrosetti A, DiStasio RA Jr. Tkatchenko A, et al. J Chem Phys. 2013 Feb 21;138(7):074106. doi: 10.1063/1.4789814. J Chem Phys. 2013. PMID: 23444996
Moreover, for a system of quantum harmonic oscillators coupled through a dipole-dipole potential, we prove the equivalence between the full interaction energy obtained from the Hamiltonian diagonalization and the ACFD-RPA correlation energy. ...By using the ACFD for …
Moreover, for a system of quantum harmonic oscillators coupled through a dipole-dipole potential, we prove the equivalence bet …
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals.
Reilly AM, Tkatchenko A. Reilly AM, et al. Among authors: tkatchenko a. J Chem Phys. 2013 Jul 14;139(2):024705. doi: 10.1063/1.4812819. J Chem Phys. 2013. PMID: 23862957
Here we expand on our recent study of the importance of many-body van der Waals interactions in molecular crystals [A. M. Reilly and A. Tkatchenko, J. Phys. Chem. Lett. 4, 1028 (2013)], with a larger database of 23 molecular crystals. Particular attent …
Here we expand on our recent study of the importance of many-body van der Waals interactions in molecular crystals [A. M. Reilly and …
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. Santra B, et al. Among authors: tkatchenko a. J Chem Phys. 2013 Oct 21;139(15):154702. doi: 10.1063/1.4824481. J Chem Phys. 2013. PMID: 24160528
However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. ...Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011)] which s …
However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. .. …
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces.
Carrasco J, Liu W, Michaelides A, Tkatchenko A. Carrasco J, et al. Among authors: tkatchenko a. J Chem Phys. 2014 Feb 28;140(8):084704. doi: 10.1063/1.4866175. J Chem Phys. 2014. PMID: 24588188
Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012)] and improved nonlocal functionals [J. Klimeš, D. R. Bowler, and A. ...Here we have used these two approaches to compute benzene adsorption on a range of close-packed (111) surfaces upon …
Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012)] and improved nonlocal functionals [J. Klimeš, D. R. Bowler, …
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