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PSI4 1.4: Open-source software for high-throughput quantum chemistry
American Institute of Physics | 2020| -
High-level theoretical characterization of the vinoxy radical (•CH2CHO) + O2 reaction
American Institute of Physics | 2018| -
Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study
American Institute of Physics | 2019| -
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
American Institute of Physics | 2014| -
The multichannel n-propyl + O2 reaction surface: Definitive theory on a model hydrocarbon oxidation mechanism
American Institute of Physics | 2018| -
Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions
National licenceAmerican Institute of Physics | 2011| -
Infrared laser spectroscopy of the n-propyl and i-propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region
American Institute of Physics | 2016| -
Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit
American Institute of Physics | 2019| -
Substituent effects on the aromaticity of benzene—An approach based on interaction coordinates
American Institute of Physics | 2019| -
Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight
American Institute of Physics | 2020| -
Semi-exact concentric atomic density fitting: Reduced cost and increased accuracy compared to standard density fitting
American Institute of Physics | 2014| -
Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state
American Institute of Physics | 2015| -
Assessing the orbital-optimized unitary Ansatz for density cumulant theory
American Institute of Physics | 2020| -
The fate of the tert-butyl radical in low-temperature autoignition reactions
American Institute of Physics | 2017| -
Perturbative triples corrections in state-specific multireference coupled cluster theory
National licenceAmerican Institute of Physics | 2010| -
A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions
American Institute of Physics | 2015| -
Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry
American Institute of Physics | 2020|
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