200 related articles for article (PubMed ID: 30964999)
1. Improved DFT Adsorption Energies with Semiempirical Dispersion Corrections.
Mahlberg D; Sakong S; Forster-Tonigold K; Groß A
J Chem Theory Comput; 2019 May; 15(5):3250-3259. PubMed ID: 30964999
[TBL] [Abstract][Full Text] [Related]
2. An assessment of density functionals for predicting CO
Lee JH; Hyldgaard P; Neaton JB
J Chem Phys; 2022 Apr; 156(15):154113. PubMed ID: 35459296
[TBL] [Abstract][Full Text] [Related]
3. Benchmarking the Accuracy of Density Functional Theory against the Random Phase Approximation for the Ethane Dehydrogenation Network on Pt(111).
Szaro NA; Bello M; Fricke CH; Bamidele OH; Heyden A
J Phys Chem Lett; 2023 Dec; 14(48):10769-10778. PubMed ID: 38011289
[TBL] [Abstract][Full Text] [Related]
4. A density-functional theory-based neural network potential for water clusters including van der Waals corrections.
Morawietz T; Behler J
J Phys Chem A; 2013 Aug; 117(32):7356-66. PubMed ID: 23557541
[TBL] [Abstract][Full Text] [Related]
5. 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
J Chem Theory Comput; 2011 Dec; 7(12):3944-51. PubMed ID: 26598340
[TBL] [Abstract][Full Text] [Related]
6. The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface.
Morbec JM; Kratzer P
J Chem Phys; 2017 Jan; 146(3):034702. PubMed ID: 28109219
[TBL] [Abstract][Full Text] [Related]
7. A DFT-D study of structural and energetic properties of TiO2 modifications.
Moellmann J; Ehrlich S; Tonner R; Grimme S
J Phys Condens Matter; 2012 Oct; 24(42):424206. PubMed ID: 23032480
[TBL] [Abstract][Full Text] [Related]
8. Modelling the bulk properties of ambient pressure polymorphs of zirconia.
Delarmelina M; Quesne MG; Catlow CRA
Phys Chem Chem Phys; 2020 Mar; 22(12):6660-6676. PubMed ID: 32159203
[TBL] [Abstract][Full Text] [Related]
9. The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles.
Davis JB; Baletto F; Johnston RL
J Phys Chem A; 2015 Sep; 119(37):9703-9. PubMed ID: 26320360
[TBL] [Abstract][Full Text] [Related]
10. Simulation of Metal-Supported Metal-Nanoislands: A Comparison of DFT Methods.
Vázquez-Lizardi GA; Ruiz-Casanova LA; Cruz-Sánchez RM; Santana JA
Surf Sci; 2021 Oct; 712():. PubMed ID: 34176977
[TBL] [Abstract][Full Text] [Related]
11. Dispersive interactions in water bilayers at metallic surfaces: a comparison of the PBE and RPBE functional including semiempirical dispersion corrections.
Tonigold K; Gross A
J Comput Chem; 2012 Mar; 33(6):695-701. PubMed ID: 22228509
[TBL] [Abstract][Full Text] [Related]
12. van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces.
Dabaghmanesh S; Neyts EC; Partoens B
Phys Chem Chem Phys; 2016 Aug; 18(33):23139-46. PubMed ID: 27494541
[TBL] [Abstract][Full Text] [Related]
13. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
Zhang W; Truhlar DG; Tang M
J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
[TBL] [Abstract][Full Text] [Related]
14. Reinvestigating oxygen adsorption on Ag(111) by using strongly constrained and appropriately normed semi-local density functional with the revised Vydrov van Voorhis van der Waals force correction.
Hinsch JJ; Liu J; Wang Y
J Chem Phys; 2021 Dec; 155(23):234704. PubMed ID: 34937376
[TBL] [Abstract][Full Text] [Related]
15. 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
J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253
[TBL] [Abstract][Full Text] [Related]
16. Physisorption of nucleobases on graphene: a comparative van der Waals study.
Le D; Kara A; Schröder E; Hyldgaard P; Rahman TS
J Phys Condens Matter; 2012 Oct; 24(42):424210. PubMed ID: 23032709
[TBL] [Abstract][Full Text] [Related]
17. Accuracy of intermolecular interaction energies, particularly those of hetero-atom containing molecules obtained by DFT calculations with Grimme's D2, D3 and D3BJ dispersion corrections.
Tsuzuki S; Uchimaru T
Phys Chem Chem Phys; 2020 Oct; 22(39):22508-22519. PubMed ID: 33000847
[TBL] [Abstract][Full Text] [Related]
18. Molecular adsorption at Pt(111). How accurate are DFT functionals?
Gautier S; Steinmann SN; Michel C; Fleurat-Lessard P; Sautet P
Phys Chem Chem Phys; 2015 Nov; 17(43):28921-30. PubMed ID: 26455444
[TBL] [Abstract][Full Text] [Related]
19. Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes.
Corminboeuf C
Acc Chem Res; 2014 Nov; 47(11):3217-24. PubMed ID: 24655016
[TBL] [Abstract][Full Text] [Related]
20. Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.
Antony J; Grimme S; Liakos DG; Neese F
J Phys Chem A; 2011 Oct; 115(41):11210-20. PubMed ID: 21842894
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
