These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
214 related articles for article (PubMed ID: 23181310)
1. Reliable DFT-based estimates of cohesive energies of organic solids: the anthracene crystal. Sancho-García JC; Olivier Y J Chem Phys; 2012 Nov; 137(19):194311. PubMed ID: 23181310 [TBL] [Abstract][Full Text] [Related]
2. 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 Chemphyschem; 2011 Dec; 12(17):3414-20. PubMed ID: 22012803 [TBL] [Abstract][Full Text] [Related]
3. 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]
4. 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]
5. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. Goerigk L; Grimme S Phys Chem Chem Phys; 2011 Apr; 13(14):6670-88. PubMed ID: 21384027 [TBL] [Abstract][Full Text] [Related]
6. First-principles lattice energy calculation of urea and hexamine crystals by a combination of periodic DFT and MP2 two-body interaction energy calculations. Tsuzuki S; Orita H; Honda K; Mikami M J Phys Chem B; 2010 May; 114(20):6799-805. PubMed ID: 20441196 [TBL] [Abstract][Full Text] [Related]
7. Calculations on noncovalent interactions and databases of benchmark interaction energies. Hobza P Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511 [TBL] [Abstract][Full Text] [Related]
8. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007). Hafner J J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862 [TBL] [Abstract][Full Text] [Related]
9. 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 J Chem Phys; 2012 Feb; 136(5):054702. PubMed ID: 22320754 [TBL] [Abstract][Full Text] [Related]
10. Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs. Sancho-García JC; Pérez-Jiménez AJ; Olivier Y J Chem Phys; 2015 Feb; 142(5):054702. PubMed ID: 25662655 [TBL] [Abstract][Full Text] [Related]
11. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions. Morgado CA; Jurecka P; Svozil D; Hobza P; Sponer J Phys Chem Chem Phys; 2010 Apr; 12(14):3522-34. PubMed ID: 20336251 [TBL] [Abstract][Full Text] [Related]
12. 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 J Chem Phys; 2013 Jul; 139(2):024705. PubMed ID: 23862957 [TBL] [Abstract][Full Text] [Related]
13. Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study. Hansen N; Kerber T; Sauer J; Bell AT; Keil FJ J Am Chem Soc; 2010 Aug; 132(33):11525-38. PubMed ID: 20677757 [TBL] [Abstract][Full Text] [Related]
14. Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative. Moellmann J; Grimme S Phys Chem Chem Phys; 2010 Aug; 12(30):8500-4. PubMed ID: 20603666 [TBL] [Abstract][Full Text] [Related]
15. Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations. Maschio L; Civalleri B; Ugliengo P; Gavezzotti A J Phys Chem A; 2011 Oct; 115(41):11179-86. PubMed ID: 21894880 [TBL] [Abstract][Full Text] [Related]
16. Ab initio investigation of structure and cohesive energy of crystalline urea. Civalleri B; Doll K; Zicovich-Wilson CM J Phys Chem B; 2007 Jan; 111(1):26-33. PubMed ID: 17201425 [TBL] [Abstract][Full Text] [Related]
17. Does DFT-D estimate accurate energies for the binding of ligands to metal complexes? Ryde U; Mata RA; Grimme S Dalton Trans; 2011 Nov; 40(42):11176-83. PubMed ID: 21853206 [TBL] [Abstract][Full Text] [Related]
18. Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions. Bachorz RA; Bischoff FA; Höfener S; Klopper W; Ottiger P; Leist R; Frey JA; Leutwyler S Phys Chem Chem Phys; 2008 May; 10(19):2758-66. PubMed ID: 18464991 [TBL] [Abstract][Full Text] [Related]
19. DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures. Rubes M; Bludský O Chemphyschem; 2009 Aug; 10(11):1868-73. PubMed ID: 19399823 [TBL] [Abstract][Full Text] [Related]
20. First principles computation of lattice energies of organic solids: the benzene crystal. Ringer AL; Sherrill CD Chemistry; 2008; 14(8):2542-7. PubMed ID: 18181130 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]