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Mark S Gordon

5PUBLICATIONS

68CO-AUTHORS

Programming languagesTheoretical quantum chemistryStatistical mechanics in chemistryProcedural content generation

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Publications (5)

Sort by Publication Date:

|Dec 02, 2021

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick

|Oct 23, 2021

Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model.

Bryce M Westheimer, Mark S Gordon

|Jul 09, 2021

Model protein excited states: MRCI calculations with large active spaces vs CC2 method.

Valérie Brenner, Thibaut Véry, Michael W Schmidt

|Mar 16, 2021

Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm.

Peng Xu, Tosaporn Sattasathuchana, Emilie Guidez

|Apr 24, 2020

Recent developments in the general atomic and molecular electronic structure system.

Giuseppe M J Barca, Colleen Bertoni, Laura Carrington

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Frequent Collaborators

2 joint publications

Nuwan De Silva

2 joint publications

Emilie Guidez

2 joint publications

Bryce Westheimer

1 joint publications

Giuseppe M J Barca

1 joint publications

Dipayan Datta

1 joint publications

J Emiliano Deustua

1 joint publications

Dmitri G Fedorov

1 joint publications

Anastasia O Gunina

1 joint publications

Stephan Irle

1 joint publications

Joe Ivanic

Frequent Collaborators

2 joint publications

Nuwan De Silva

2 joint publications

Emilie Guidez

2 joint publications

Bryce Westheimer

1 joint publications

Giuseppe M J Barca

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