Daniel G A Smith

10PUBLICATIONS
116CO-AUTHORS
Theoretical quantum chemistryProgramming languagesFormal methods for softwareStatistical mechanics in chemistryProteomics and metabolomics
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Publications (10)

|Dec 02, 2021
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy.

Anders S Christensen, Sai Krishna Sirumalla, Zhuoran Qiao

|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

|Jul 09, 2021
Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory.

Jeffrey B Schriber, Dominic A Sirianni, Daniel G A Smith

|Jul 17, 2020
The CECAM electronic structure library and the modular software development paradigm.

Micael J T Oliveira, Nick Papior, Yann Pouillon

|Jul 03, 2020
Driving torsion scans with wavefront propagation.

Yudong Qiu, Daniel G A Smith, Chaya D Stern

|May 17, 2020
Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Daniel G A Smith, Lori A Burns, Andrew C Simmonett

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Frequent Collaborators

5 joint publications

Lori A Burns

5 joint publications

C David Sherrill

3 joint publications

Jeffrey B Schriber

2 joint publications

Peter Kraus