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Improving the Accuracy of Composite Methods: A G4MP2 Method with G4-like Accuracy and Implications for Machine Learning
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/qua.20305openalex-snapshot
Energies of organic molecules and atoms in density functional theory
inferredcites →https://doi.org/10.1021/acs.jctc.0c00189openalex-snapshot
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT?
inferredcites →https://doi.org/10.1021/acs.jctc.8b01176openalex-snapshot
GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
inferredcites →https://doi.org/10.1021/acs.jctc.9b00449openalex-snapshot
G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon
inferredcites →https://doi.org/10.1021/acs.jpca.0c01777openalex-snapshot
Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms
inferredcites →https://doi.org/10.1021/ct100542xopenalex-snapshot
G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)
inferredcites →https://doi.org/10.1021/ct4005323openalex-snapshot
W3X: A Cost-Effective Post-CCSD(T) Composite Procedure
inferredcites →https://doi.org/10.1021/jp306150uopenalex-snapshot
Comment on the Ionization Energy of B2F4
inferredcites →https://doi.org/10.1039/c8cp04973dopenalex-snapshot
Extrapolation of high-order correlation energies: the WMS model
inferredcites →https://doi.org/10.1039/c9cp06869dopenalex-snapshot
Automated exploration of the low-energy chemical space with fast quantum chemical methods
inferredcites →https://doi.org/10.1039/c9sc02834jopenalex-snapshot
Accurate quantum chemical energies for 133 000 organic molecules
inferredcites →https://doi.org/10.1063/1.1388045openalex-snapshot
Extended benchmark studies of coupled cluster theory through triple excitations
inferredcites →https://doi.org/10.1063/1.2039080openalex-snapshot
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
inferredcites →https://doi.org/10.1063/1.2173988openalex-snapshot
The correlation consistent composite approach (cc CA ): An alternative to the Gaussian-n methods
inferredcites →https://doi.org/10.1063/1.2770701openalex-snapshot
Gaussian-4 theory using reduced order perturbation theory
inferredcites →https://doi.org/10.1063/1.3697678openalex-snapshot
Explicitly correlated Wn theory: W1-F12 and W2-F12
inferredcites →https://doi.org/10.1063/1.460205openalex-snapshot
Gaussian-2 theory for molecular energies of first- and second-row compounds
inferredcites →https://doi.org/10.1063/1.464304openalex-snapshot
A new mixing of Hartree–Fock and local density-functional theories
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.473182openalex-snapshot
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
inferredcites →https://doi.org/10.1063/1.473659openalex-snapshot
Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies
inferredcites →https://doi.org/10.1063/1.477924openalex-snapshot
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
inferredcites →https://doi.org/10.1063/1.5019779openalex-snapshot
SchNet – A deep learning architecture for molecules and materials
inferredcites →https://doi.org/10.1063/1.5020710openalex-snapshot
Alchemical and structural distribution based representation for universal quantum machine learning
inferredcites →https://doi.org/10.1080/00268976.2017.1333644openalex-snapshot
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
inferredcites →https://doi.org/10.1557/mrc.2019.107openalex-snapshot
Machine learning prediction of accurate atomization energies of organic molecules from low-fidelity quantum chemical calculations
inferredcites →https://doi.org/10.26434/chemrxiv.8326202.v1openalex-snapshot
A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Biosynthetic Fuels: A Marriage of Renewable Resources and Chemical Thermodynamics
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inferred← citeshttps://doi.org/10.1016/j.ces.2024.120659openalex-snapshot
Thermal mineralization of Perfluorooctanoic acid (PFOA): The synergistic role of oxygen and water vapor inhibiting products of incomplete destruction (PID) formation
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115104openalex-snapshot
Thermochemistry of demethylation of methoxy groups in aromatic compounds: Applicability of DFT, G4, and G4(MP2) methods
inferred← citeshttps://doi.org/10.1016/j.cplett.2025.142601openalex-snapshot
Enthalpy of formation of porphyrins and calix[4]pyrroles from quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2024.08.201openalex-snapshot
Biosynthetic fuels: A marriage of renewable resources and chemical thermodynamics
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.4c02052openalex-snapshot
Hydrogenation of Terpenols into Sustainable Biofuel Additives: “Virtual” vs “Real” Hydrogen
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c00823openalex-snapshot
Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c01909openalex-snapshot
Formation of Products of Incomplete Destruction (PID) from the Thermal Oxidative Decomposition of Perfluorooctanoic Acid (PFOA): Measurement, Modeling, and Reaction Pathways
inferred← citeshttps://doi.org/10.1038/s41597-025-04468-0openalex-snapshot
Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers
inferred← citeshttps://doi.org/10.1039/d4em00751dopenalex-snapshot
Thermal decomposition of atrazine and its toxic products
inferred← citeshttps://doi.org/10.1109/access.2025.3526273openalex-snapshot
The Decomposition Pathways of C₄F₇N/CO₂ Mixtures in the Presence of Organic Insulator Vapors
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2116593/v1openalex-snapshot
Thermochemistry in 21 st century – Quo Vadis? In silico assisted diagnostics of available thermochemical data
inferred← citeshttps://doi.org/10.3390/molecules30020399openalex-snapshot
Thermodynamic Properties of γ- and δ-Lactones: Exploring Alkyl Chain Length Effect and Ring-Opening Reactions for Green Chemistry Applications
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Optimizing molecular design through Multi-Armed Bandits and adaptive discretization: A computational benchmark investigation
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