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.
147 related articles for article (PubMed ID: 34115503)
41. Molecular and electronic structure of four- and five-coordinate cobalt complexes containing two o-phenylenediamine- or two o-aminophenol-type ligands at various oxidation levels: an experimental, density functional, and correlated ab initio study. Bill E; Bothe E; Chaudhuri P; Chlopek K; Herebian D; Kokatam S; Ray K; Weyhermüller T; Neese F; Wieghardt K Chemistry; 2004 Dec; 11(1):204-24. PubMed ID: 15549762 [TBL] [Abstract][Full Text] [Related]
42. Spectroscopic studies of nickel-deficient carbon monoxide dehydrogenase from Rhodospirillum rubrum: nature of the iron-sulfur clusters. Craft JL; Ludden PW; Brunold TC Biochemistry; 2002 Feb; 41(5):1681-8. PubMed ID: 11814363 [TBL] [Abstract][Full Text] [Related]
43. Assessment of density functionals and paucity of non-covalent interactions in aminoylyne complexes of molybdenum and tungsten [(η(5)-C5H5)(CO)2M≡EN(SiMe3)(R)] (E = Si, Ge, Sn, Pb): a dispersion-corrected DFT study. Pandey KK; Patidar P; Bariya PK; Patidar SK; Vishwakarma R Dalton Trans; 2014 Jul; 43(26):9955-67. PubMed ID: 24850167 [TBL] [Abstract][Full Text] [Related]
44. How critical are the van der Waals interactions in polymer crystals? Liu CS; Pilania G; Wang C; Ramprasad R J Phys Chem A; 2012 Sep; 116(37):9347-52. PubMed ID: 22937808 [TBL] [Abstract][Full Text] [Related]
45. Effects of Se substitution and transition metal doping on the electronic and magnetic properties of a MoS Yu FF; Ke SS; Guan SS; Deng HX; Guo Y; Lü HF Phys Chem Chem Phys; 2019 Sep; 21(36):20073-20082. PubMed ID: 31482887 [TBL] [Abstract][Full Text] [Related]
46. Mechanisms in the Catalytic Reduction of N Liu Z; Wang H; Gao Y; Zhao J Molecules; 2023 Jun; 28(11):. PubMed ID: 37298961 [TBL] [Abstract][Full Text] [Related]
47. Theory and X-ray Absorption Spectroscopy for Aluminum Coordination Complexes – Al K-Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes. Altman AB; Pemmaraju CD; Camp C; Arnold J; Minasian SG; Prendergast D; Shuh DK; Tyliszczak T J Am Chem Soc; 2015 Aug; 137(32):10304-16. PubMed ID: 26258886 [TBL] [Abstract][Full Text] [Related]
48. Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections. Freire RL; Kiejna A; Da Silva JL Phys Chem Chem Phys; 2016 Oct; 18(42):29526-29536. PubMed ID: 27747329 [TBL] [Abstract][Full Text] [Related]
49. Linear Activation Energy-Reaction Energy Relations for LaBO Zhang L; Su YQ; Chang MW; Filot IAW; Hensen EJM J Phys Chem C Nanomater Interfaces; 2019 Dec; 123(51):31130-31141. PubMed ID: 32952767 [TBL] [Abstract][Full Text] [Related]
50. Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites. Akhade SA; Kitchin JR J Chem Phys; 2011 Sep; 135(10):104702. PubMed ID: 21932913 [TBL] [Abstract][Full Text] [Related]
51. Density functional calculations of nickel, palladium and cadmium adsorption onto (10,0) single-walled carbon nanotube. Aghashiri A; Fotooh FK; Hashemian S J Mol Model; 2019 Jun; 25(7):185. PubMed ID: 31183580 [TBL] [Abstract][Full Text] [Related]
52. Adsorption of benzene on noble metal surfaces studied by density functional theory with Van der Waals correction. Toyoda K; Hamada I; Yanagisawa S; Morikawa Y J Nanosci Nanotechnol; 2011 Apr; 11(4):2836-43. PubMed ID: 21776640 [TBL] [Abstract][Full Text] [Related]
53. Cobalt(II), nickel(II) and copper(II) complexes of a hexadentate pyridine amide ligand. Effect of donor atom (ether vs. thioether) on coordination geometry, spin-state of cobalt and M(III)-M(II) redox potential. Pandey S; Das PP; Singh AK; Mukherjee R Dalton Trans; 2011 Oct; 40(40):10758-68. PubMed ID: 21952226 [TBL] [Abstract][Full Text] [Related]
54. An improved d-band model of the catalytic activity of magnetic transition metal surfaces. Bhattacharjee S; Waghmare UV; Lee SC Sci Rep; 2016 Nov; 6():35916. PubMed ID: 27808100 [TBL] [Abstract][Full Text] [Related]
55. Structural and Electronic Properties of Bulk ZnX (X = O, S, Se, Te), ZnF Flores EM; Moreira ML; Piotrowski MJ J Phys Chem A; 2020 May; 124(19):3778-3785. PubMed ID: 32329619 [TBL] [Abstract][Full Text] [Related]
56. Oxygen adsorption properties of small cobalt oxide clusters: application feasibility as oxygen gas sensors. Molavi R; Safaiee R; Sheikhi MH Phys Chem Chem Phys; 2020 Jul; 22(26):14889-14899. PubMed ID: 32583838 [TBL] [Abstract][Full Text] [Related]
57. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy. Roemelt M; Maganas D; DeBeer S; Neese F J Chem Phys; 2013 May; 138(20):204101. PubMed ID: 23742448 [TBL] [Abstract][Full Text] [Related]
58. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H Felício-Sousa P; Andriani KF; Da Silva JLF Phys Chem Chem Phys; 2021 Apr; 23(14):8739-8751. PubMed ID: 33876033 [TBL] [Abstract][Full Text] [Related]
59. Using first principles calculations to interpret XANES experiments: extracting the size-dependence of the (p , T) phase diagram of sub-nanometer Cu clusters in an O Mammen N; Spanu L; Tyo EC; Yang B; Halder A; Seifert S; Pellin MJ; Vajda S; Narasimhan S J Phys Condens Matter; 2019 Apr; 31(14):144002. PubMed ID: 30625421 [TBL] [Abstract][Full Text] [Related]
60. Structural, electronic, and magnetic properties Of Co(n)Cu(m) nanoalloys (m + n = 12) from first principles calculations. Aguilera-Granja F; Torres MB; Vega A; Balbás LC J Phys Chem A; 2012 Sep; 116(37):9353-60. PubMed ID: 22897564 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]