Browsing by Author Martins, Frederico

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 228 to 247 of 358 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Apr-2023/hia HbOTf3_-1_1Martins, FredericoOrca; 5.0.2; RELEASEGeometry optimizationDFTdef2-TZVP-2911.17416296; Eh
thumbnail.jpeg6-Apr-2023/hia Hbph3_-1_1Martins, FredericoOrca; 5.0.2; RELEASEGeometry optimizationDFTdef2-TZVP-720.73472146; Eh
thumbnail.jpeg6-Apr-2023/hia Hbsh3_-1_1Martins, FredericoOrca; 5.0.2; RELEASEGeometry optimizationDFTdef2-TZVP-1221.40695911; Eh
thumbnail.jpeg6-Apr-2023/hia hydrideMartins, FredericoOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVP-0.64495021; Eh
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl_Rh_porph_DMF_0_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl_Rh_porph_DMF_0_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl_Rh_porph_DMF_0_4Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_1Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_3Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg10-Apr-2024/NNLA_PES ltang_es_w_alMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-5142.01070964; Eh
thumbnail.jpeg10-Apr-2024/NNLA_PES ltang_es_w_bMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-4924.34955252; Eh
thumbnail.jpeg10-Apr-2024/NNLA_PES ltang_sp172_w_bMartins, FredericoOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVP-4924.34551513; Eh
thumbnail.jpeg10-Apr-2024/NNLA_PES opt_148_w_alMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-5141.94494098; Eh
thumbnail.jpeg29-Mar-2023opt_Cl_Cr_monomer_DMF_-1_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Cl_Cr_monomer_DMF_-1_4Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Cl_Cr_monomer_DMF_0_1Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-