Similar articles for PMID: 31370509

Year	Number of Results
2003	1
2004	1
2006	3
2008	2
2009	1
2010	4
2011	10
2012	13
2013	7
2014	10
2015	13
2016	8
2017	10
2018	16
2019	8
2020	6
2021	2
2022	4
2023	4
2024	0

1

Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals?

Geatches D, Rosbottom I, Marchese Robinson RL, Byrne P, Hasnip P, Probert MIJ, Jochym D, Maloney A, Roberts KJ. Geatches D, et al. J Chem Phys. 2019 Jul 28;151(4):044106. doi: 10.1063/1.5108829. J Chem Phys. 2019. PMID: 31370509 Free article.

2

Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory.

Marchese Robinson RL, Geatches D, Morris C, Mackenzie R, Maloney AGP, Roberts KJ, Moldovan A, Chow E, Pencheva K, Vatvani DRM. Marchese Robinson RL, et al. J Chem Inf Model. 2019 Nov 25;59(11):4778-4792. doi: 10.1021/acs.jcim.9b00601. Epub 2019 Nov 1. J Chem Inf Model. 2019. PMID: 31638394 Free article.

3

Toward a Reliable Description of the Lattice Vibrations in Organic Molecular Crystals: The Impact of van der Waals Interactions.

Bedoya-Martínez N, Giunchi A, Salzillo T, Venuti E, Della Valle RG, Zojer E. Bedoya-Martínez N, et al. J Chem Theory Comput. 2018 Aug 14;14(8):4380-4390. doi: 10.1021/acs.jctc.8b00484. Epub 2018 Aug 2. J Chem Theory Comput. 2018. PMID: 30021070

4

Performance of Dispersion-Inclusive Density Functional Theory Methods for Energetic Materials.

O'Connor D, Bier I, Hsieh YT, Marom N. O'Connor D, et al. J Chem Theory Comput. 2022 Jul 12;18(7):4456-4471. doi: 10.1021/acs.jctc.2c00350. Epub 2022 Jun 27. J Chem Theory Comput. 2022. PMID: 35759249

5

Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.

Göltl F, Grüneis A, Bučko T, Hafner J. Göltl F, et al. J Chem Phys. 2012 Sep 21;137(11):114111. doi: 10.1063/1.4750979. J Chem Phys. 2012. PMID: 22998253

6

Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101).

Antony A, Hakanoglu C, Asthagiri A, Weaver JF. Antony A, et al. J Chem Phys. 2012 Feb 7;136(5):054702. doi: 10.1063/1.3679167. J Chem Phys. 2012. PMID: 22320754

7

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. J Chem Phys. 2013 Jul 14;139(2):024705. doi: 10.1063/1.4812819. J Chem Phys. 2013. PMID: 23862957

8

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB).

Brandenburg JG, Grimme S. Brandenburg JG, et al. J Phys Chem Lett. 2014 Jun 5;5(11):1785-9. doi: 10.1021/jz500755u. Epub 2014 May 8. J Phys Chem Lett. 2014. PMID: 26273854

9

Determination of structure and properties of molecular crystals from first principles.

Szalewicz K. Szalewicz K. Acc Chem Res. 2014 Nov 18;47(11):3266-74. doi: 10.1021/ar500275m. Epub 2014 Oct 29. Acc Chem Res. 2014. PMID: 25354310

10

System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces.

Ehrlich S, Moellmann J, Reckien W, Bredow T, Grimme S. Ehrlich S, et al. Chemphyschem. 2011 Dec 9;12(17):3414-20. doi: 10.1002/cphc.201100521. Epub 2011 Oct 19. Chemphyschem. 2011. PMID: 22012803

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