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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1 to 10 of 11 Results

Synthesis of Anthracyclines Jun 22, 2025 Miller, Jonathan, 2019, "Synthesis of Anthracyclines", https://doi.org/10.7910/DVN/ZAZ7Q1, Harvard Dataverse, V13 Synthetic efforts towards anticancer anthracyclines are described (including PhD thesis investigations) as well as theoretical chemistry involved mainly with selected dienophiles and dienes in associated Diels-Alder reactions. Computational chemistry output data included.
Computational Chemistry Data for Small Molecules Apr 15, 2020 Miller, Jonathan, 2018, "Computational Chemistry Data for Small Molecules", https://doi.org/10.7910/DVN/SJ00MZ, Harvard Dataverse, V23 Data associated with computational chemistry program output for a selection of mostly small molecules.
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.
Theoretical studies involving two Diels-Alder reactions under solvent-free conditions May 31, 2019 Miller, Jonathan, 2017, "Theoretical studies involving two Diels-Alder reactions under solvent-free conditions", https://doi.org/10.7910/DVN/E3LY2H, Harvard Dataverse, V10 Transition states of two Diels-Alder reactions are investigated using various theoretical methods including DFT. 1. Reaction between 1-methoxybutadiene and acrolein. 2. Reaction between thiophene and maleic anhydride.
Anthracycline DNA Interactions Apr 14, 2019 Miller, Jonathan, 2015, "Anthracycline DNA Interactions", https://doi.org/10.7910/DVN/91V95Z, Harvard Dataverse, V6 A brief description of the clinical effectiveness and some biochemistry of anthracyclines and other small molecules in the treatment of various cancers. Various 3D geometries and associated computational chemistry data provided for Doxorubicin and Idarubicin.
Computational studies with Penicillin G Jul 30, 2018 Miller, Jonathan, 2017, "Computational studies with Penicillin G", https://doi.org/10.7910/DVN/MX4TQR, Harvard Dataverse, V6 Some quantum chemical molecular modelling studies with Penicillin G (benzylpenicillin) and its anion.
Computational studies with Paroxetine Aug 2, 2017 Miller, Jonathan, 2017, "Computational studies with Paroxetine", https://doi.org/10.7910/DVN/FMCBEV, Harvard Dataverse, V3 Some molecular modelling and quantum chemistry studies with paroxetine.
How long will the Concertedness of Chemical Reactions Stand the Test of Time? May 2, 2017 Miller, Jonathan, 2016, "How long will the Concertedness of Chemical Reactions Stand the Test of Time?", https://doi.org/10.7910/DVN/EIAZVQ, Harvard Dataverse, V6 This short article very briefly looks at concerted and non-concerted/stepwise pericyclic reactions (especially the Diels-Alder reaction) with a view to possible future developments in computational studies (e.g. mobile clusters, machine learning, quantum computers).
Drug-DNA Intercalation Oct 3, 2016 Miller, Jonathan, 2014, "Drug-DNA Intercalation", https://doi.org/10.7910/DVN/26948, Harvard Dataverse, V3 Information and figures relating to molecules that intercalate into B-DNA, some of which are used use in chemotherapy (e.g. doxorubicin, cisplatin). An example is using the D(CGATCG) fragment of DNA.
Energy data for selected dienophiles, dienes and other molecules mostly using DFT Jan 29, 2015 Miller, Jonathan, 2014, "Energy data for selected dienophiles, dienes and other molecules mostly using DFT", https://doi.org/10.7910/DVN/26971, Harvard Dataverse, V4 Energy data, HOMO, LUMO energies, figures and example output for selected dienophiles and dienes that are involved with asymmetric Diels-Alder reactions using D-glucose-based dienes or dienophiles. Mostly determined with DFT (RB3LYP 6-31G**). Also data for other molecules/reactions and some of their chemistry reported.

Synthesis of Anthracyclines

Jun 22, 2025

Miller, Jonathan, 2019, "Synthesis of Anthracyclines", https://doi.org/10.7910/DVN/ZAZ7Q1, Harvard Dataverse, V13

Synthetic efforts towards anticancer anthracyclines are described (including PhD thesis investigations) as well as theoretical chemistry involved mainly with selected dienophiles and dienes in associated Diels-Alder reactions. Computational chemistry output data included.

Computational Chemistry Data for Small Molecules

Apr 15, 2020

Miller, Jonathan, 2018, "Computational Chemistry Data for Small Molecules", https://doi.org/10.7910/DVN/SJ00MZ, Harvard Dataverse, V23

Data associated with computational chemistry program output for a selection of mostly small molecules.

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.

Theoretical studies involving two Diels-Alder reactions under solvent-free conditions

May 31, 2019

Miller, Jonathan, 2017, "Theoretical studies involving two Diels-Alder reactions under solvent-free conditions", https://doi.org/10.7910/DVN/E3LY2H, Harvard Dataverse, V10

Transition states of two Diels-Alder reactions are investigated using various theoretical methods including DFT. 1. Reaction between 1-methoxybutadiene and acrolein. 2. Reaction between thiophene and maleic anhydride.

Anthracycline DNA Interactions

Apr 14, 2019

Miller, Jonathan, 2015, "Anthracycline DNA Interactions", https://doi.org/10.7910/DVN/91V95Z, Harvard Dataverse, V6

A brief description of the clinical effectiveness and some biochemistry of anthracyclines and other small molecules in the treatment of various cancers. Various 3D geometries and associated computational chemistry data provided for Doxorubicin and Idarubicin.

Computational studies with Penicillin G

Jul 30, 2018

Miller, Jonathan, 2017, "Computational studies with Penicillin G", https://doi.org/10.7910/DVN/MX4TQR, Harvard Dataverse, V6

Some quantum chemical molecular modelling studies with Penicillin G (benzylpenicillin) and its anion.

Computational studies with Paroxetine

Aug 2, 2017

Miller, Jonathan, 2017, "Computational studies with Paroxetine", https://doi.org/10.7910/DVN/FMCBEV, Harvard Dataverse, V3

Some molecular modelling and quantum chemistry studies with paroxetine.

How long will the Concertedness of Chemical Reactions Stand the Test of Time?

May 2, 2017

Miller, Jonathan, 2016, "How long will the Concertedness of Chemical Reactions Stand the Test of Time?", https://doi.org/10.7910/DVN/EIAZVQ, Harvard Dataverse, V6

This short article very briefly looks at concerted and non-concerted/stepwise pericyclic reactions (especially the Diels-Alder reaction) with a view to possible future developments in computational studies (e.g. mobile clusters, machine learning, quantum computers).

Drug-DNA Intercalation

Oct 3, 2016

Miller, Jonathan, 2014, "Drug-DNA Intercalation", https://doi.org/10.7910/DVN/26948, Harvard Dataverse, V3

Information and figures relating to molecules that intercalate into B-DNA, some of which are used use in chemotherapy (e.g. doxorubicin, cisplatin). An example is using the D(CGATCG) fragment of DNA.

Energy data for selected dienophiles, dienes and other molecules mostly using DFT

Jan 29, 2015

Miller, Jonathan, 2014, "Energy data for selected dienophiles, dienes and other molecules mostly using DFT", https://doi.org/10.7910/DVN/26971, Harvard Dataverse, V4

Energy data, HOMO, LUMO energies, figures and example output for selected dienophiles and dienes that are involved with asymmetric Diels-Alder reactions using D-glucose-based dienes or dienophiles. Mostly determined with DFT (RB3LYP 6-31G**). Also data for other molecules/reactions and some of their chemistry reported.

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