Computational molecular spectroscopy
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Summary
The Primer provides essential information about the characteristics, accuracy and limitations of current computational approaches used for modelling spectroscopic phenomena with a focus on estimating error bars, limitations and coupling interpretability to accuracy.
- Type
- article
- Published
- 2021-05-27
- Cited by
- 140
- References
- 296
- Access
- Open access
- OpenAlex
- https://openalex.org/W3164975445
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:236337561
Keywords
Interpretability, Computer science, Computational model, Characterization (materials science), Field (mathematics)
References
- Rationalising the vibrational spectra of biomolecules using atomistic simulations.
- The Equilibrium C–Cl, C–Br, and C–I Bond Lengths from Ab Initio Calculations, Microwave and Infrared Spectroscopies, and Empirical Correlations
- The Raman Effect: A Unified Treatment of the Theory of Raman Scattering by Molecules
- Fundamentals and theory
- Calculation of NMR and EPR parameters : theory and applications
- Computational Spectroscopy: Methods, Experiments and Applications
- Vibrational Optical Activity: Principles and Applications
- VCD Spectroscopy for Organic Chemists
- Recent Advances in Quantum Monte Carlo Methods
- Frontiers of molecular spectroscopy
- Gas-Phase IR Spectroscopy and Structure of Biological Molecules
- Advances in quantum Monte Carlo
- Molecules in motion
- Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems
- Computational strategies for spectroscopy : from small molecules to nano systems
- Carbon chains of type C2n+1N(-) (n=2-6): A theoretical study of potential interstellar anions.
- Molecular Light Scattering and Optical Activity: Second Edition, revised and enlarged
- Radio-astronomical Spectroscopy of the Hyperfine Structure of N2H+
- Molecular Spectroscopy: Modern Research
- Detection of C5N− and Vibrationally Excited C6H in IRC +10216
Cited by
- Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models
- Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2'-bipyridine)-Metal Complexes.
- Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations
- Chiral Molecular Structure Determination for a Desired Compound Just from Its Molecular Formula and Vibrational Optical Activity Spectra.
- Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case.
- Identification of DNA Bases and Their Cations in Astrochemical Environments: Computational Spectroscopy of Thymine as a Test Case
- Interaction Types in C6H5(CH2)nOH-CO2 (n = 0-4) Determined by the Length of the Side Alkyl Chain.
- Ab Initio Study of Fine and Hyperfine Interactions in Triplet POH
- Gas-phase Chemistry in the Interstellar Medium: The Role of Laboratory Astrochemistry
- Spectroscopic and Computational Characterization of 2-Aza-1,3-butadiene, a Molecule of Astrochemical Significance
- Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces.
- Spectroscopic Characterization of 3-Aminoisoxazole, a Prebiotic Precursor of Ribonucleotides
- In silico NIR spectroscopy - A review. Molecular fingerprint, interpretation of calibration models, understanding of matrix effects and instrumental difference.
- Prediction of anharmonic, condensed-phase IR spectra using a composite approach: Discrete encapsulated chloride hydrates
- Rotational spectrum of anisole-CO2: Cooperative C···O tetrel bond and CH···O hydrogen bond.
- Exploring Expansions of the Potential and Dipole Surfaces Used for Vibrational Perturbation Theory.
- Water chemical oxygen demand prediction model based on the CNN and ultraviolet-visible spectroscopy
- Structural Dynamics of Chloromethanes through Computational Spectroscopy: Combining INS and DFT
- The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena.
- Featuring a new computational protocol for the estimation of intensity and overall quantum yield in lanthanide chelates with applications to Eu(III) mercapto-triazole Schiff base ligands
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