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Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
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Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
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Correction to “Electron Propagator Theory Approach to the Electron Binding Energies of a Prototypical Photo-Switch Molecular System: Azobenzene”
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b11271openalex-snapshot
Lowest-Energy Crystalline Polymorphs of P3HT
inferred← citeshttps://doi.org/10.1021/acs.macromol.8b01697openalex-snapshot
Thermal and Mechanical Properties of Poly(methylene oxide) Polymorphs Unraveled by Periodic Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acsomega.3c02195openalex-snapshot
Density Functional Theory Computation and Machine Learning Studies of Interaction between Au3 Clusters and 20 Natural Amino Acid Molecules
inferred← citeshttps://doi.org/10.1021/acsorginorgau.3c00014openalex-snapshot
Computational Study into the Effects of Countercations on the [P 8 W 48 O 184 ] 40– Polyoxometalate Wheel
inferred← citeshttps://doi.org/10.1021/jacs.9b12071openalex-snapshot
Optical Supramolecular Sensing of Creatinine
inferred← citeshttps://doi.org/10.1038/sdata.2018.310openalex-snapshot
PEPCONF, a diverse data set of peptide conformational energies
inferred← citeshttps://doi.org/10.1039/c6cc04886bopenalex-snapshot
Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals
inferred← citeshttps://doi.org/10.1039/c6cp01697aopenalex-snapshot
Screened exchange hybrid density functional for accurate and efficient structures and interaction energies
inferred← citeshttps://doi.org/10.1039/c6cp02261hopenalex-snapshot
Accurate force fields and methods for modelling organic molecular crystals at finite temperatures
inferred← citeshttps://doi.org/10.1039/c8fd00010gopenalex-snapshot
Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation
inferred← citeshttps://doi.org/10.1039/d1ob00520kopenalex-snapshot
The synthesis, properties, and reactivity of Lewis acidic aminoboranes
inferred← citeshttps://doi.org/10.1039/d1sm01731dopenalex-snapshot
Magnetic field induced alignment of macroradical epoxy for enhanced electrical properties
inferred← citeshttps://doi.org/10.1039/d2qo01952copenalex-snapshot
Quantification of the PO⋯HN hydrogen bond in the binding of creatinine with phosphonate calix[4]pyrroles
inferred← citeshttps://doi.org/10.1039/d3cp03389aopenalex-snapshot
Exploring π–π interactions and electron transport in complexes involving a hexacationic host and PAH guest: a promising avenue for molecular devices
inferred← citeshttps://doi.org/10.1039/d3dt02694aopenalex-snapshot
Computation of 31 P NMR chemical shifts in Keggin−based lacunary polyoxotungstates
inferred← citeshttps://doi.org/10.1039/d4gc04127eopenalex-snapshot
2,4,6-Trimethylbenzoyldiphenylphosphine oxide (TPO) analog: a non-cytotoxic type-I photoinitiator for free radical photopolymerization
inferred← citeshttps://doi.org/10.1039/d5cp01681aopenalex-snapshot
Component-wise AO basis reduction: norm loss, negative contribution normalization, and functional implications
inferred← citeshttps://doi.org/10.1063/1.4949536openalex-snapshot
Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory
inferred← citeshttps://doi.org/10.1063/1.5012601openalex-snapshot
B97-3c: A revised low-cost variant of the B97-D density functional method
inferred← citeshttps://doi.org/10.1063/10.0024962openalex-snapshot
Which molecules can challenge density-functional tight-binding methods in evaluating the energies of conformers? investigation with machine-learning toolset
inferred← citeshttps://doi.org/10.1063/5.0046023openalex-snapshot
Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors
inferred← citeshttps://doi.org/10.1063/5.0176552openalex-snapshot
Deposition products predicted from conceptual DFT: The hydrolysis reactions of MoF6, WF6, and UF6
inferred← citeshttps://doi.org/10.1063/5.0214821openalex-snapshot
Computational method for organic chemistry class: Finding an accurate and time-efficient theoretical level for modelling benzene nitration reaction mechanism
inferred← citeshttps://doi.org/10.1080/07391102.2022.2059009openalex-snapshot
Elucidating novel antibacterial compounds from the NPASS database against the FimH lectin domain for the treatment of urinary tract infections: an in-silico study
inferred← citeshttps://doi.org/10.1098/rsta.2017.0006openalex-snapshot
On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights
inferred← citeshttps://doi.org/10.1103/physrevb.94.115144openalex-snapshot
Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
inferred← citeshttps://doi.org/10.1139/cjc-2016-0477openalex-snapshot
Implications of the final ring closure to 10b-aza-10c-borapyrene for aryl–alkyne ring-closing mechanisms
inferred← citeshttps://doi.org/10.1142/s0219633616500693openalex-snapshot
DFT study of the physicochemical properties of A- and B-type procyanidin oligomers
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-fqdtnopenalex-snapshot
PythiaCHEM : a user-friendly machine learning toolkit for chemistry
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-kfdkgopenalex-snapshot
Ion-Pair Proximity in Cyclic Voltammetry and DFT studies of Aqueous Transition-Metal-Substituted Polyoxotungstates
inferred← citeshttps://doi.org/10.32469/10355/94102openalex-snapshot
Experimental and theoretical studies of CO2 capture from air and of crystalline, ferroelectric, non-linear optical materials
inferred← citeshttps://doi.org/10.3390/ijms24065150openalex-snapshot
Theoretical Study of Hydroxylation of α- and β-Pinene by a Cytochrome P450 Monooxygenase Model
inferred← citeshttps://doi.org/10.3390/min14030238openalex-snapshot
Interactions of Acetylene-Derived Thioester Collectors with Gold Surfaces: A First-Principles Study
inferred← citeshttps://doi.org/10.3390/molecules28073077openalex-snapshot
The Interplay of Weakly Coordinating Anions and the Mechanical Bond: A Systematic Study of the Explicit Influence of Counterions on the Properties of (Pseudo)rotaxanes
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