1. Institute of Chemical Research of Catalonia

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 23456 to 23475 of 62999 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018large_basis_TS-D-2-3-Cl_NiIPhen_oats_PhCl_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2238.36769712; Eh
thumbnail.jpeg30-Aug-2018large_basis_TS-D-5-6-Cl_NiIPhen2_ossts_PhCl_t_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-2238.31537306; Eh
thumbnail.jpeg30-Aug-2018large_basis_TS-D-5-6-Cl_NiIPhen2_ossts_PhCl_t_oss_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-2238.33779493; Eh
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Ag-OhMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--441.74222970; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Ag-TPMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--441.93944394; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Au-OhMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--441.88892967; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Au-TPMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--442.52958130; eV
thumbnail.jpeg30-Nov-2022/Lattice-incorporations/Bulk c-ZnZrOx-bulkMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--896.88092244; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Co-OhMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--448.26110240; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Co-TPMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--447.81396930; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Ir-OhMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--449.71060452; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Ir-TPMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--449.08181106; eV
thumbnail.jpeg30-Nov-2022/Lattice-incorporations/Bulk m-ZnZrOx-bulkMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--903.19677797; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Ni-OhMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--446.01544587; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Ni-TPMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--446.01208913; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Pd-OhMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--445.34423125; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Pd-TPMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--445.22198109; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Pt-OhMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--446.70482005; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Pt-TPMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--446.00961464; eV
thumbnail.jpeg29-Nov-2021/Lattice-incorporations/Bulk Rh-OhMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--448.65553002; eV
Showing results 23456 to 23475 of 62999 < previous   next >