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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)

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|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

2 joint publications

Doaa Altarawy

2 joint publications

Asem Alenaizan

2 joint publications

T Daniel Crawford

2 joint publications

Holger Kruse

2 joint publications

Andrew C Simmonett

2 joint publications

Uğur Bozkaya

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

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