1. Institute of Chemical Research of Catalonia

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Showing results 4914 to 4933 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Nov-2021AuCoO2_90H2OChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoO5_98Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoO5_98small_ZChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoOmedChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--403.33273487; eV
thumbnail.jpeg15-Nov-2021AuCoOmed5_98_ZChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoOmed_2Ovac_ZChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoOsmallChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg27-Apr-2020AuIslandChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--534.57858600; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--290.02412356; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--259.00504656; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--274.52483234; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--285.16363274; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-CO-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--289.75666323; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--286.10463689; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--290.36444055; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--287.89347684; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--262.41829932; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--291.66384394; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--259.07706554; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--275.41435567; eV
Showing results 4914 to 4933 of 63196 < previous   next >