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Geoffrey R Hutchison

20PUBLICATIONS

30CO-AUTHORS

Programming languagesTheoretical quantum chemistryComputational chemistryBiomolecular modelling and designStatistical mechanics in chemistry

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Publications (20)

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|Jul 25, 2024

cclib 2.0: An updated architecture for interoperable computational chemistry.

Eric Berquist, Amanda Dumi, Shiv Upadhyay

|Jun 04, 2024

QupKake: Integrating Machine Learning and Quantum Chemistry for Micro-p<i>K</i><sub>a</sub> Predictions.

Omri D Abarbanel, Geoffrey R Hutchison

|Nov 24, 2023

Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences.

Dakota L Folmsbee, David R Koes, Geoffrey R Hutchison

|Oct 30, 2023

Conformer Generation for Structure-Based Drug Design: How Many and How Good?

Andrew T McNutt, Fatimah Bisiriyu, Sophia Song

|Sep 01, 2023

Determining best practices for using genetic algorithms in molecular discovery.

Brianna L Greenstein, Danielle C Elsey, Geoffrey R Hutchison

|Apr 17, 2023

Using genetic algorithms to discover novel ground-state triplet conjugated polymers.

Omri D Abarbanel, Geoffrey R Hutchison

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Frequent Collaborators

3 joint publications

Lucian Chan

3 joint publications

Garrett M Morris

3 joint publications

David Ryan Koes

3 joint publications

Omri D Abarbanel

3 joint publications

Danielle C Hiener

2 joint publications

W Seth Horne

2 joint publications

Brianna L Greenstein

1 joint publications

David van der Spoel

1 joint publications

Naruki Yoshikawa

1 joint publications

Karol M Langner

Frequent Collaborators

3 joint publications

Lucian Chan

3 joint publications

Garrett M Morris

3 joint publications

David Ryan Koes

3 joint publications

Omri D Abarbanel

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