1. Institute of Chemical Research of Catalonia

Browsing by Author González Acosta, José Manuel

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Showing results 1 to 20 of 287  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required4-Nov-2024/C2H2_adsorption_sites/C2H2_on_vacancies_with_PtCl2 C2H2_N2C_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--1928.69867577; eV
Login required4-Nov-2024/C2H2_adsorption_sites/C2H2_on_vacancies_with_PtCl2 C2H2_N3C_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--1926.37072780; eV
Login required4-Nov-2024/C2H2_adsorption_sites/C2H2_on_vacancies_with_PtCl2 C2H2_N3Clink_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--1928.89030660; eV
Login required4-Nov-2024/C2H2_adsorption_sites/Pristine_ECN_noPt Clink-N2CGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1923.10388837; eV
Login required4-Nov-2024/C2H2_adsorption_sites/Pristine_ECN_noPt Clink-N3CGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1923.71729288; eV
Login required4-Nov-2024/C2H2_adsorption_sites/Pristine_ECN_noPt Clink-N3ClinkGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1924.90487007; eV
Login required4-Nov-2024/C2H2_adsorption_sites/Pristine_ECN_PtCl2 Clink-N2CGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1934.01693699; eV
Login required4-Nov-2024/C2H2_adsorption_sites/Pristine_ECN_PtCl2 Clink-N3CGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1935.76415875; eV
Login required4-Nov-2024/C2H2_adsorption_sites/Pristine_ECN_PtCl2 Clink-N3ClinkGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1935.65955984; eV
Login required3-Nov-2024/Defects C-cav_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1889.61849467; eV
Login required3-Nov-2024/Defects C-link_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1889.17840225; eV
Login required3-Nov-2024/Defects N2C_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1888.96774841; eV
Login required29-Apr-2025/Defects N3C_linkGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1886.57734193; eV
Login required3-Nov-2024/Defects N3C_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1889.73505633; eV
Login required3-Nov-2024/Defects N3C_vac_2González Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1889.43195179; eV
Login required4-Nov-2024/Defects/With_PtCl2 PtCl2-N2C_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1901.14806710; eV
Login required4-Nov-2024/Defects/With_PtCl2 PtCl2-N3C_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1901.35712542; eV
Login required29-Apr-2025/Defects/With_PtCl2 PtCl2-N3C_vac_2González Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1901.40600443; eV
Login required4-Nov-2024/Defects/With_PtCl2 PtCl2-N3Clink_vacGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1899.13413419; eV
Login required6-Nov-2024/Gas_Phase_Molecules H2González Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--6.76741465; eV
Showing results 1 to 20 of 287  next >