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 586 Results

CO2_MO.png Apr 15, 2020 - Computational Chemistry Data for Small Molecules PNG Image - 4.0 MB - MD5: a056cd855e43633626a7c75f31485b1d Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum molecular orbitals. D4h (Dinfh) point group symmetry.
H2O_MO.png Apr 15, 2020 - Computational Chemistry Data for Small Molecules PNG Image - 137.2 KB - MD5: 3b9fa5cf2cb630536f3f2368eead3913 Water DFT B3LYP 6-311G(d,p) energy minimum molecular orbitals.
Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19 Apr 14, 2020 Miller, Jonathan, 2020, "Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19", https://doi.org/10.7910/DVN/K8E5QR, Harvard Dataverse, V7 Data associated with potential inhibitors of SARS-CoV-2 from computational chemistry output for known molecules.
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).

CO2_MO.png

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

PNG Image - 4.0 MB -

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum molecular orbitals. D4h (Dinfh) point group symmetry.

H2O_MO.png

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

PNG Image - 137.2 KB -

Water DFT B3LYP 6-311G(d,p) energy minimum molecular orbitals.

Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19

Apr 14, 2020

Miller, Jonathan, 2020, "Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19", https://doi.org/10.7910/DVN/K8E5QR, Harvard Dataverse, V7

Data associated with potential inhibitors of SARS-CoV-2 from computational chemistry output for known molecules.

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

Apr 14, 2020 - Synthesis of Anthracyclines

MS Word - 2.1 MB -

Discussion, theoretical chemistry and experimental (laboratory experiments from PhD thesis).

JMiller_Publication.pdf

Apr 14, 2020 - Synthesis of Anthracyclines

Adobe PDF - 1.0 MB -

Discussion, theoretical chemistry and experimental (laboratory experiments from PhD thesis).

DFT_NBO.39

Apr 14, 2020 - Synthesis of Anthracyclines

Unknown - 3.6 MB -

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 -

DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point energy data (NLMO).

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