1. Institute of Chemical Research of Catalonia

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Showing results 2896 to 2915 of 62999 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Aug-2018/ads_sn2_Cu111 bh3nh3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--261.30172611; eV
thumbnail.jpeg22-Aug-2018/ads_sn2_Cu111 ch3ohLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--254.27115700; eV
thumbnail.jpeg22-Aug-2018/ads_sn2_Cu111 fsLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--274.22740312; eV
thumbnail.jpeg22-Aug-2018/ads_sn2_Cu111 hLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--227.46019314; eV
thumbnail.jpeg22-Aug-2018/ads_sn2_Cu111 isLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--273.82057603; eV
thumbnail.jpeg22-Aug-2018/ads_sn2_Cu111 nh3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--243.90102278; eV
thumbnail.jpeg22-Aug-2018/ads_sn2_Cu111 ohLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--234.50231155; eV
thumbnail.jpeg22-Aug-2018/ads_sn2_Cu111 slabLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--223.83892255; eV
thumbnail.jpeg22-Aug-2018/ads_sn2_Cu111 sn2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--272.78233559; eV
thumbnail.jpeg2-Dec-2016/adsorption alpha_mannose+h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---721.73370720; eV
thumbnail.jpeg2-Dec-2016/adsorption alpha_mannose_intermediateLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---711.33399225; eV
thumbnail.jpeg2-Dec-2016/adsorption beta_glucose+h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---721.63001563; eV
thumbnail.jpeg2-Dec-2016/adsorption beta_glucose_intermediateLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---711.29834602; eV
thumbnail.jpeg2-Dec-2016/adsorption hLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---567.99179902; eV
thumbnail.jpeg2-Dec-2016/adsorption h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---578.66287275; eV
thumbnail.jpeg2-Dec-2016/adsorption mannitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---715.00835938; eV
thumbnail.jpeg2-Dec-2016/adsorption sorbitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---714.99454769; eV
thumbnail.jpeg17-Oct-2017/Adsorption/ni/3x3/co bLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---211.97394908; eV
thumbnail.jpeg17-Oct-2017/Adsorption/ni/3x3/co fLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---212.06239067; eV
thumbnail.jpeg17-Oct-2017/Adsorption/ni/3x3/co h_lLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---212.07414407; eV
Showing results 2896 to 2915 of 62999 < previous   next >