1. Barcelona Supercomputing Center

Browsing by Subject Computational enzymology

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 1 to 18 of 18
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_RRS-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP--1612.74749856; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_RS-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP--1612.75445359; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Single point MinimumRB3LYP--1612.70986788; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RRS-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPM6--0.416802092365; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RS-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPM6--0.440898811938; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRPM6--0.369808640463; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_RSR-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYP--1612.74963446; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_SR-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP--1612.75443853; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRB3LYP--1612.70877963; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_RSR-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Single point StructureRDFTB--85.4270203110; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_SR-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Single point StructureRDFTB--85.4561018627; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Geometry optimization TSRDFTB--85.4203443410; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_RSR-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Single point MinimumRDFTB--85.1353335038; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_SR-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRDFTB--85.1515789769; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Geometry optimization TSRDFTB--85.1056353069; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_RSR-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRPM6--0.424380531060; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_SR-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRPM6--0.450562973811; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Geometry optimization TSRPM6--0.371224696593; Eh
Showing results 1 to 18 of 18