Daniel G. A. Smith
Daniel G. A. Smith
Entos, Inc
Verified email at - Homepage
Cited by
Cited by
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
Psi4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of Chemical Physics 152 (18), 184108, 2020
Revised damping parameters for the D3 dispersion correction to density functional theory
DGA Smith, LA Burns, K Patkowski, CD Sherrill
The journal of physical chemistry letters 7 (12), 2197-2203, 2016
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ...
Journal of chemical theory and computation 14 (7), 3504-3511, 2018
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
LA Burns, JC Faver, Z Zheng, MS Marshall, DGA Smith, ...
The Journal of Chemical Physics 147 (16), 161727, 2017
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
A Krylov, TL Windus, T Barnes, E Marin-Rimoldi, JA Nash, B Pritchard, ...
The Journal of Chemical Physics 149 (18), 180901, 2018
Development and Benchmarking of Open Force Field v1. 0.0—the Parsley Small-Molecule Force Field
Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ...
Journal of Chemical Theory and Computation 17 (10), 6262-6280, 2021
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data
DGA Smith, D Altarawy, LA Burns, M Welborn, LN Naden, L Ward, S Ellis, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science, e1491, 2020
opt_einsum-A Python package for optimizing contraction order for einsum-like expressions
DGA Smith, J Gray
Basis set convergence of the post-CCSD (T) contribution to noncovalent interaction energies
DGA Smith, P Jankowski, M Slawik, HA Witek, K Patkowski
Journal of chemical theory and computation 10 (8), 3140-3150, 2014
Highly accurate potential energy surface for the He–H2 dimer
BW Bakr, DGA Smith, K Patkowski
The Journal of chemical physics 139 (14), 144305, 2013
Benchmarking the CO2 adsorption energy on carbon nanotubes
DGA Smith, K Patkowski
The Journal of Physical Chemistry C 119 (9), 4934-4948, 2015
PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
AS Abbott, JM Turney, B Zhang, DGA Smith, D Altarawy, HF Schaefer III
Journal of chemical theory and computation 15 (8), 4386-4398, 2019
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
AS Christensen, SK Sirumalla, Z Qiao, MB O’Connor, DGA Smith, F Ding, ...
The Journal of Chemical Physics 155 (20), 204103, 2021
Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study
DGA Smith, K Patkowski
Journal of chemical theory and computation 9 (1), 370-389, 2013
Characteristic Contrast in Δ f min Maps of Organic Molecules Using Atomic Force Microscopy
NJ van der Heijden, P Hapala, JA Rombouts, J van der Lit, D Smith, ...
ACS nano 10 (9), 8517-8525, 2016
An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen
S Li, DGA Smith, K Patkowski
Physical Chemistry Chemical Physics 17 (25), 16560-16574, 2015
Driving torsion scans with wavefront propagation
Y Qiu, DGA Smith, CD Stern, M Feng, H Jang, LP Wang
The Journal of Chemical Physics 152 (24), 244116, 2020
# COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol
A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ...
bioRxiv, 2021
Sharing data from molecular simulations
M Abraham, R Apostolov, J Barnoud, P Bauer, C Blau, AMJJ Bonvin, ...
Journal of chemical information and modeling 59 (10), 4093-4099, 2019
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