Jonathan Miller Dataverse

Contains associated data, media files and figures from quantum chemistry computational studies on selected molecules and named reactions.

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21 to 30 of 575 Results

COVID-19_Med_Chem.doc Apr 14, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19 MS Word - 8.5 MB - MD5: 542d8c70ea9fa807c3cb62d9a87e5ce2 Article.
COVID-19_Med_Chem.pdf Apr 14, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19 Adobe PDF - 1.1 MB - MD5: 9d294ae091700c24c7e2c4cce4571817 Article.
Favipiravir.txt Apr 14, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19 Plain Text - 1.1 MB - MD5: a142ea27a93e846418606ecfb0779d6d Favipiravir DFT B3LYP 6-311G(d,p) energy minimum output data.
JMiller_Publication.docx Apr 14, 2020 - Synthesis of Anthracyclines MS Word - 2.1 MB - MD5: 0e3e05ef9ac2904e6f475ca75e678aee Discussion, theoretical chemistry and experimental (laboratory experiments from PhD thesis).
JMiller_Publication.pdf Apr 14, 2020 - Synthesis of Anthracyclines Adobe PDF - 1.0 MB - MD5: cf04177da8ad99c5e023aba6a3962af2 Discussion, theoretical chemistry and experimental (laboratory experiments from PhD thesis).
DFT_NBO.39 Apr 14, 2020 - Synthesis of Anthracyclines Unknown - 3.6 MB - MD5: d578c017c0992ea9bfbee855b2dcf44a Transition state DFT B3LYP 6-31G(d,p) NBO output data (NLMO). Saddle point on P.E.S.
DFT_TS_NBO.39 Apr 14, 2020 - Synthesis of Anthracyclines Unknown - 3.6 MB - MD5: 16ba0fec2f12088b663355bd0d296006 DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point energy data (NLMO).
HF_IRC2.39 Apr 14, 2020 - Synthesis of Anthracyclines Unknown - 2.7 MB - MD5: 321c57c504a05b72e8b35c89b1de5d10 Pre-HF 6-31G(d) transition state NBO energy data (NLMO). One step before the TS along the IRC (to reactants).
NBO.39 Apr 14, 2020 - Synthesis of Anthracyclines Unknown - 2.7 MB - MD5: 4729051bf12ce55e8353d7409f6bfcdd Ab initio (HF 6-31G(d)) transition state NBO output data (NLMO).
TMS_DIENE.39 Apr 14, 2020 - Synthesis of Anthracyclines Unknown - 4.7 MB - MD5: f2e87302da1b520f5878aa0067d32954 TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data (NLMO).

COVID-19_Med_Chem.doc

Apr 14, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19

MS Word - 8.5 MB -

Article.

COVID-19_Med_Chem.pdf

Apr 14, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19

Adobe PDF - 1.1 MB -

Article.

Favipiravir.txt

Apr 14, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19

Plain Text - 1.1 MB -

Favipiravir DFT B3LYP 6-311G(d,p) energy minimum output data.

JMiller_Publication.docx