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.
289 related articles for article (PubMed ID: 25056422)
1. Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene. Lorenz M; Civalleri B; Maschio L; Sgroi M; Pullini D J Comput Chem; 2014 Sep; 35(24):1789-800. PubMed ID: 25056422 [TBL] [Abstract][Full Text] [Related]
2. Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers. Larijani HT; Jahanshahi M; Ganji MD; Kiani MH Phys Chem Chem Phys; 2017 Jan; 19(3):1896-1908. PubMed ID: 28004048 [TBL] [Abstract][Full Text] [Related]
3. Small clusters of aluminum and tin: highly correlated calculations and validation of density functional procedures. Drebov N; Ahlrichs R J Chem Phys; 2011 Mar; 134(12):124308. PubMed ID: 21456663 [TBL] [Abstract][Full Text] [Related]
4. Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case. Ramos-Berdullas N; Pérez-Juste I; Van Alsenoy C; Mandado M Phys Chem Chem Phys; 2015 Jan; 17(1):575-87. PubMed ID: 25407229 [TBL] [Abstract][Full Text] [Related]
5. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes. Maranzana A; Giordana A; Indarto A; Tonachini G; Barone V; Causà M; Pavone M J Chem Phys; 2013 Dec; 139(24):244306. PubMed ID: 24387369 [TBL] [Abstract][Full Text] [Related]
6. Accurate calculation and modeling of the adiabatic connection in density functional theory. Teale AM; Coriani S; Helgaker T J Chem Phys; 2010 Apr; 132(16):164115. PubMed ID: 20441266 [TBL] [Abstract][Full Text] [Related]
7. 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]
8. DFT, DLPNO-CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine. Chamkin AA; Serkova ES J Comput Chem; 2020 Oct; 41(28):2388-2397. PubMed ID: 32812657 [TBL] [Abstract][Full Text] [Related]
9. Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H Cabria I; López MJ; Alonso JA J Chem Phys; 2017 Jun; 146(21):214104. PubMed ID: 28576092 [TBL] [Abstract][Full Text] [Related]
10. Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals. Kocman M; Jurečka P; Dubecký M; Otyepka M; Cho Y; Kim KS Phys Chem Chem Phys; 2015 Mar; 17(9):6423-32. PubMed ID: 25655486 [TBL] [Abstract][Full Text] [Related]
11. The interaction of beryllium with benzene and graphene: a comparative investigation based on DFT, MP2, CCSD(T), CAS-SCF and CAS-PT2. Fernandez N; Ferro Y; Carissan Y; Marchois J; Allouche A Phys Chem Chem Phys; 2014 Feb; 16(5):1957-66. PubMed ID: 24336592 [TBL] [Abstract][Full Text] [Related]
12. Physical adsorption and charge transfer of molecular Br2 on graphene. Chen Z; Darancet P; Wang L; Crowther AC; Gao Y; Dean CR; Taniguchi T; Watanabe K; Hone J; Marianetti CA; Brus LE ACS Nano; 2014 Mar; 8(3):2943-50. PubMed ID: 24528378 [TBL] [Abstract][Full Text] [Related]
13. Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case study. Kazaryan A; Baerends EJ J Comput Chem; 2013 Apr; 34(10):870-8. PubMed ID: 23281098 [TBL] [Abstract][Full Text] [Related]
14. On the CO[Formula: see text] adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study. Santos EJA; Giozza WF; de Souza Júnior RT; Nepomuceno Cavalcante NJ; Ribeiro Júnior LA; Lopes Lima KA J Mol Model; 2023 Sep; 29(10):327. PubMed ID: 37773546 [TBL] [Abstract][Full Text] [Related]
15. Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces. de Lara-Castells MP; Bartolomei M; Mitrushchenkov AO; Stoll H J Chem Phys; 2015 Nov; 143(19):194701. PubMed ID: 26590547 [TBL] [Abstract][Full Text] [Related]
16. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. Lutnaes OB; Teale AM; Helgaker T; Tozer DJ; Ruud K; Gauss J J Chem Phys; 2009 Oct; 131(14):144104. PubMed ID: 19831430 [TBL] [Abstract][Full Text] [Related]
17. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems. Kruse H; Grimme S J Chem Phys; 2012 Apr; 136(15):154101. PubMed ID: 22519309 [TBL] [Abstract][Full Text] [Related]
18. DFT studies of the interactions of a graphene layer with small water aggregates. Freitas RR; Rivelino R; Mota Fde B; de Castilho CM J Phys Chem A; 2011 Nov; 115(44):12348-56. PubMed ID: 21954939 [TBL] [Abstract][Full Text] [Related]
19. Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study. Darvish Ganji M; Hosseini-Khah SM; Amini-Tabar Z Phys Chem Chem Phys; 2015 Jan; 17(4):2504-11. PubMed ID: 25490973 [TBL] [Abstract][Full Text] [Related]
20. 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] [Next] [New Search]