Daniel G A Smith

Publication Activity (10 Years)

Years Active: 2018-2021
Publications (10 Years): 12

Top Topics

Molecular Dynamics

Machine Learning

Low Birth Weight

Top Venues

The Journal of chemical physics

Journal of chemical theory and computation

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick, Jiyoung Lee, Asem Alenaizan, Taylor A Barnes, Carlos H Borca, Roberto Di Remigio, David L Dotson, Sebastian Ehlert, Alexander G Heide, Michael F Herbst, Jan Hermann, Colton B Hicks, Joshua T Horton, Adrian G Hurtado, Peter Kraus, Holger Kruse, Sebastian J R Lee, Jonathon P Misiewicz, Levi N Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B Schriber, Andrew C Simmonett, Johannes Steinmetzer, Jeffrey R Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D Chodera, Andreas Dreuw, Heather J Kulik, Fang Liu, Todd J Martinez, Devin A Matthews, Henry F Schaefer, Jiřı Šponer, Justin M Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A King, John F Stanton, Mark S Gordon, Theresa L Windus, C David Sherrill, Lori A Burns
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of chemical physics 155 (20) (2021)
Anders S Christensen, Sai Krishna Sirumalla, Zhuoran Qiao, Michael B O'Connor, Daniel G A Smith, Feizhi Ding, Peter J Bygrave, Animashree Anandkumar, Matthew Welborn, Frederick R Manby, Thomas F Miller Iii
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy. The Journal of chemical physics 155 (20) (2021)
Jeffrey B Schriber, Dominic A Sirianni, Daniel G A Smith, Lori A Burns, Doree Sitkoff, Daniel L Cheney, C David Sherrill
Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory. The Journal of chemical physics 154 (23) (2021)
Yudong Qiu, Daniel G A Smith, Simon Boothroyd, Hyesu Jang, David F Hahn, Jeffrey Wagner, Caitlin C Bannan, Trevor Gokey, Victoria T Lim, Chaya D Stern, Andrea Rizzi, Bryon Tjanaka, Gary John Tresadern, Xavier Lucas, Michael R Shirts, Michael K Gilson, John D Chodera, Christopher I Bayly, David L Mobley, Lee-Ping Wang
Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field. Journal of chemical theory and computation 17 (10) (2021)
Micael J T Oliveira, Nick Rübner Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano De Gironcoli, Alin M Elena, Alberto García, Víctor Manuel García-Suárez, Luigi Genovese, William P Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask Hjorth Larsen, Alfio Lazzaro, Irina V Lebedeva, Yingzhou Li, David López-Durán, Pablo López-Tarifa, Martin Lüders, Miguel A L Marques, Jan Minar, Stephan Mohr, Arash A Mostofi, Alan O'Cais, Mike C Payne, Thomas Ruh, Daniel G A Smith, José M Soler, David A Strubbe, Nicolas Tancogne-Dejean, Dominic Tildesley, Marc Torrent, Victor Wen-Zhe Yu
The CECAM electronic structure library and the modular software development paradigm. The Journal of chemical physics 153 (2) (2020)
Yudong Qiu, Daniel G A Smith, Chaya D Stern, Mudong Feng, Hyesu Jang, Lee-Ping Wang
Driving torsion scans with wavefront propagation. The Journal of chemical physics 152 (24) (2020)
Daniel G A Smith, Lori A Burns, Andrew C Simmonett, Robert M Parrish, Matthew C Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M James, Susi Lehtola, Jonathon P Misiewicz, Maximilian Scheurer, Robert A Shaw, Jeffrey B Schriber, Yi Xie, Zachary L Glick, Dominic A Sirianni, Joseph Senan O'Brien, Jonathan M Waldrop, Ashutosh Kumar, Edward G Hohenstein, Benjamin P Pritchard, Bernard R Brooks, Henry F Schaefer, Alexander Yu Sokolov, Konrad Patkowski, A Eugene DePrince Iii, Uğur Bozkaya, Rollin A King, Francesco A Evangelista, Justin M Turney, T Daniel Crawford, C David Sherrill
Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of chemical physics 152 (18) (2020)
Mark Abraham, Rossen Apostolov, Jonathan Barnoud, Paul Bauer, Christian Blau, Alexandre M J J Bonvin, Matthieu Chavent, John D Chodera, Karmen Čondić-Jurkić, Lucie Delemotte, Helmut Grubmüller, Rebecca J Howard, E Joseph Jordan, Erik Lindahl, O H Samuli Ollila, Jana Selent, Daniel G A Smith, Phillip J Stansfeld, Johanna K S Tiemann, Mikael Trellet, Christopher Woods, Artem Zhmurov
Sharing Data from Molecular Simulations. Journal of chemical information and modeling 59 (10) (2019)
Adam S Abbott, Justin M Turney, Boyi Z Abbott, Daniel G A Smith, Doaa Altarawy, Henry F Schaefer
PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces. Journal of chemical theory and computation 15 (8) (2019)
Lori A Burns, John C Faver, Zheng Zheng, Michael S Marshall, Daniel G A Smith, Kenno Vanommeslaeghe, Alexander D MacKerell, Kenneth M Merz, C David Sherrill
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions. The Journal of chemical physics 147 (16) (2018)
Daniel G A Smith, Lori A Burns, Dominic A Sirianni, Daniel R Nascimento, Ashutosh Kumar, Andrew M James, Jeffrey B Schriber, Tianyuan Zhang, Boyi Zhang, Adam S Abbott, Eric J Berquist, Marvin H Lechner, Leonardo A Cunha, Alexander G Heide, Jonathan M Waldrop, Tyler Y Takeshita, Asem Alenaizan, Daniel Neuhauser, Rollin A King, Andrew C Simmonett, Justin M Turney, Henry F Schaefer, Francesco A Evangelista, A Eugene DePrince Iii, T Daniel Crawford, Konrad Patkowski, C David Sherrill
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of chemical theory and computation 14 (7) (2018)
Anna I Krylov, Theresa L Windus, Taylor Barnes, Eliseo Marin-Rimoldi, Jessica A Nash, Benjamin Pritchard, Daniel G A Smith, Doaa Altarawy, Paul Saxe, Cecilia Clementi, T Daniel Crawford, Robert J Harrison, Shantenu Jha, Vijay S Pande, Teresa Head-Gordon
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. The Journal of chemical physics 149 (18) (2018)