208 related articles for article (PubMed ID: 26587608)
1. Spin-Crossing in an Organometallic Pt-Benzene Complex.
Granatier J; Dubecký M; Lazar P; Otyepka M; Hobza P
J Chem Theory Comput; 2013 Mar; 9(3):1461-8. PubMed ID: 26587608
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. 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]
4. An Investigation of the Accuracy of Different DFT Functionals on the Water Exchange Reaction in Hydrated Uranyl(VI) in the Ground State and the First Excited State.
Wåhlin P; Danilo C; Vallet V; Réal F; Flament JP; Wahlgren U
J Chem Theory Comput; 2008 Apr; 4(4):569-77. PubMed ID: 26620931
[TBL] [Abstract][Full Text] [Related]
5. A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes.
Hajgató B; Szieberth D; Geerlings P; De Proft F; Deleuze MS
J Chem Phys; 2009 Dec; 131(22):224321. PubMed ID: 20001050
[TBL] [Abstract][Full Text] [Related]
6. Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF
Verma P; Varga Z; Truhlar DG
J Phys Chem A; 2018 Mar; 122(9):2563-2579. PubMed ID: 29420033
[TBL] [Abstract][Full Text] [Related]
7. The nature of bonding and electronic properties of graphene and benzene with iridium adatoms.
Lazar P; Granatier J; Klimeš J; Hobza P; Otyepka M
Phys Chem Chem Phys; 2014 Oct; 16(38):20818-27. PubMed ID: 25166887
[TBL] [Abstract][Full Text] [Related]
8. Spin-orbit effects in square-planar Pt(II) complexes with bidentate and terdentate ligands: theoretical absorption/emission spectroscopy.
Gourlaouen C; Daniel C
Dalton Trans; 2014 Dec; 43(47):17806-19. PubMed ID: 25135755
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. 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]
11. The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations.
Granatier J; Lazar P; Otyepka M; Hobza P
J Chem Theory Comput; 2011 Nov; 7(11):3743-3755. PubMed ID: 22076121
[TBL] [Abstract][Full Text] [Related]
12. Ground-state actinide chemistry with scalar-relativistic multiconfiguration pair-density functional theory.
Adeyiga O; Suleiman O; Dandu NK; Odoh SO
J Chem Phys; 2019 Oct; 151(13):134102. PubMed ID: 31594337
[TBL] [Abstract][Full Text] [Related]
13. The electronic structure and energetics of V(+)-benzene half-sandwiches of different multiplicities: Comparative multireference and single-reference theoretical study.
Polestshuk PM; Dem'yanov PI; Ryabinkin IG
J Chem Phys; 2008 Aug; 129(5):054307. PubMed ID: 18698900
[TBL] [Abstract][Full Text] [Related]
14. Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies.
Clavaguéra-Sarrio C; Vallet V; Maynau D; Marsden CJ
J Chem Phys; 2004 Sep; 121(11):5312-21. PubMed ID: 15352824
[TBL] [Abstract][Full Text] [Related]
15. Quantum chemical characterization of low-energy states of calicene in the gas phase and in solution.
Ghigo G; Shahi AR; Gagliardi L; Solstad LM; Cramer CJ
J Org Chem; 2007 Apr; 72(8):2823-31. PubMed ID: 17371070
[TBL] [Abstract][Full Text] [Related]
16. Structures and stabilities of group 17 fluorides EF3 (E = I, At, and element 117) with spin-orbit coupling.
Yang DD; Wang F
Phys Chem Chem Phys; 2012 Dec; 14(45):15816-25. PubMed ID: 23090670
[TBL] [Abstract][Full Text] [Related]
17. Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches.
Duboc C; Ganyushin D; Sivalingam K; Collomb MN; Neese F
J Phys Chem A; 2010 Oct; 114(39):10750-8. PubMed ID: 20828179
[TBL] [Abstract][Full Text] [Related]
18. Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase.
Delcey MG; Pierloot K; Phung QM; Vancoillie S; Lindh R; Ryde U
Phys Chem Chem Phys; 2014 May; 16(17):7927-38. PubMed ID: 24647807
[TBL] [Abstract][Full Text] [Related]
19. The water-benzene interaction: insight from electronic structure theories.
Ma J; Alfè D; Michaelides A; Wang E
J Chem Phys; 2009 Apr; 130(15):154303. PubMed ID: 19388742
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]
