Connections between the accuracy of rotational constants and equilibrium molecular structures

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CHEMICAL COMMUNICATIONS (2022)

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Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach

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Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection

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Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine

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Rotational Spectra of Unsaturated Carbon Chains Produced by Pyrolysis: The Case of Propadienone, Cyanovinylacetylene, and Allenylacetylene

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Exploiting the Lego brick approach to predict accurate molecular structures of PAHs and PANHs

Hexu Ye et al.

Summary: This study utilizes the Lego brick approach to accurately determine the rotational constants of PAHs and PANHs, which are important species in space. The approach treats the molecular system as smaller fragments with known equilibrium structures and uses a template molecule approach and linear regression model to account for modifications and correct the linkage between fragments. The results demonstrate that the Lego brick approach can provide rotational constants with high relative accuracy, making it a valuable tool for predicting systems without spectroscopic characterization.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

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Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

Pascal Vermeeren et al.

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PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

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Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

Giorgia Ceselin et al.

Summary: Accurately determining equilibrium molecular structures is crucial for understanding molecular properties, with quantum chemical computations providing precise results for small molecules and more effective approaches needed for larger ones. The SE100 database now includes important fragments containing various atoms. Linear regression can improve geometries optimized by PW6B95 and rev-DSDPBEP86 functionals, paving the way for accurate structures of large molecules with small deviations between computed and experimental results. The nano-LEGO tool has been developed to implement this approach and applied to challenging case studies.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes

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Extending the Applicability of the Semi-experimental Approach by Means of Template Molecule and Linear Regression Models on Top of DFT Computations

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Summary: The accurate determination of equilibrium structures for isolated molecules is crucial for understanding their properties, and advanced quantum-chemical computations can rival experimental results for small semi-rigid systems. The combination of double-hybrid functional and Lego brick model provides a reliable and accurate approach, especially for larger molecules. By using template molecules and linear regression, the method can correct the linkage between different fragments and achieve precise structural analysis of molecular systems.

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The Hydrates of TEMPO: Water Vibrations Reveal Radical Microsolvation

Elisa M. Bras et al.

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

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Rovibronic signatures of molecular aggregation in the gas phase: subtle homochirality trends in the dimer, trimer and tetramer of benzyl alcohol

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Connections between the accuracy of rotational constants and equilibrium molecular structures

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