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Ab Initio and DFT Predictions of Infrared Intensities and Raman Activities

https://doi.org/10.1021/jp108057p
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Reduced‐size polarized basis sets for calculations of molecular electric properties. I. The basis set generation
inferredcites →https://doi.org/10.1002/jcc.20158openalex-snapshot
Reduced‐size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra
inferredcites →https://doi.org/10.1002/jcc.540040303openalex-snapshot
Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
inferredcites →https://doi.org/10.1007/bf00533485openalex-snapshot
The influence of polarization functions on molecular orbital hydrogenation energies
inferredcites →https://doi.org/10.1007/bf01113377openalex-snapshot
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
inferredcites →https://doi.org/10.1007/bf01118573openalex-snapshot
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
inferredcites →https://doi.org/10.1007/bf01127101openalex-snapshot
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
inferredcites →https://doi.org/10.1016/0022-2860(75)80081-0openalex-snapshot
Vibrational spectra of polyatomic molecules
inferredcites →https://doi.org/10.1016/0022-2860(80)80181-5openalex-snapshot
Calculation of relative Raman intensities
inferredcites →https://doi.org/10.1016/0022-2860(83)80020-9openalex-snapshot
Vibrational Intensities in Infrared and Raman Spectroscopy
inferredcites →https://doi.org/10.1016/0022-2860(86)85095-5openalex-snapshot
Raman intensities of ethylene and deuterated derivatives in the gas phase
inferredcites →https://doi.org/10.1016/0022-2860(89)80119-xopenalex-snapshot
IR matrix isolation studies of nucleic acid constituents: the spectrum of monomeric thymine
inferredcites →https://doi.org/10.1016/0029-8018(80)90042-6openalex-snapshot
Topics in current physics
inferredcites →https://doi.org/10.1016/0166-1280(91)89010-xopenalex-snapshot
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
inferredcites →https://doi.org/10.1016/0584-8539(76)80292-9openalex-snapshot
Infrared absorption intensities of methylene fluoride
inferredcites →https://doi.org/10.1016/s0009-2614(03)01244-2openalex-snapshot
Scaled quantum mechanical computations of vibrational spectra of organoelement molecules, containing the atoms P, S, and Cl
inferredcites →https://doi.org/10.1016/s0022-2860(00)00391-4openalex-snapshot
Ab initio computations on simple carbonyl compounds
inferredcites →https://doi.org/10.1016/s1386-1425(02)00111-7openalex-snapshot
The infrared fundamental intensities and polar tensor of CH3NC
inferredcites →https://doi.org/10.1021/ct0502763openalex-snapshot
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
inferredcites →https://doi.org/10.1021/j100038a016openalex-snapshot
Acetaldehyde: Harmonic Frequencies, Force Field, and Infrared Intensities
inferredcites →https://doi.org/10.1021/j150658a048openalex-snapshot
Infrared intensities of acetonitrile
inferredcites →https://doi.org/10.1021/ja00362a005openalex-snapshot
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
inferredcites →https://doi.org/10.1021/jp013297bopenalex-snapshot
High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities
inferredcites →https://doi.org/10.1021/jp8017138openalex-snapshot
Study of the Thymine Molecule: Equilibrium Structure from Joint Analysis of Gas-Phase Electron Diffraction and Microwave Data and Assignment of Vibrational Spectra Using Results of Ab initio Calculations
inferredcites →https://doi.org/10.1021/jp994410popenalex-snapshot
Raman and Infrared Spectra of Thymine. A Matrix Isolation and DFT Study
inferredcites →https://doi.org/10.1039/b810877copenalex-snapshot
Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities
inferredcites →https://doi.org/10.1063/1.1677527openalex-snapshot
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.2126975openalex-snapshot
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
inferredcites →https://doi.org/10.1063/1.2163344openalex-snapshot
Large Raman-scattering activities for the low-frequency modes of substituted benzenes: Induced polarizability and stereo-specific ring-substituent interactions
inferredcites →https://doi.org/10.1063/1.437709openalex-snapshot
Infrared intensities and Coriolis interactions in ethylene
inferredcites →https://doi.org/10.1063/1.438645openalex-snapshot
Infrared absorption intensities of allene
inferredcites →https://doi.org/10.1063/1.438955openalex-snapshot
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
inferredcites →https://doi.org/10.1063/1.438980openalex-snapshot
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
inferredcites →https://doi.org/10.1063/1.440967openalex-snapshot
Infrared band intensities of ethylene oxide
inferredcites →https://doi.org/10.1063/1.443527openalex-snapshot
Infrared band intensities of formaldehyde and formaldehyde-d2
inferredcites →https://doi.org/10.1063/1.446545openalex-snapshot
Raman intensities of ethane and deuterated derivatives
inferredcites →https://doi.org/10.1063/1.447079openalex-snapshot
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
inferredcites →https://doi.org/10.1063/1.453261openalex-snapshot
Harmonic force field and Raman trace scattering intensity parameters for cyclohexane
inferredcites →https://doi.org/10.1063/1.455942openalex-snapshot
Gas phase Raman scattering cross sections of benzene and perdeuterated benzene
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.465764openalex-snapshot
The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities
inferredcites →https://doi.org/10.1063/1.466148openalex-snapshot
Calculation of the electron affinities of the second row atoms: Al–Cl
inferredcites →https://doi.org/10.1063/1.476518openalex-snapshot
Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
inferredcites →https://doi.org/10.1063/1.480228openalex-snapshot
Comparison study of the prediction of Raman intensities using electronic structure methods
inferredcites →https://doi.org/10.1103/physrev.46.618openalex-snapshot
Note on an Approximation Treatment for Many-Electron Systems
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1135/cccc19881995openalex-snapshot
Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties

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Second Hyperpolarizability of C–H, C–D, and C≡N Stretch Vibrations Determined from Computational Raman Activities and a Comparison with Experiments
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Why Is Poly(oxyethylene) Soluble in Water? Evidence from the Thermodynamic Profile of the Conformational Equilibria of 1,2-Dimethoxyethane and Dimethoxymethane Revealed by Raman Spectroscopy
inferred← citeshttps://doi.org/10.1021/jp5056254openalex-snapshot
Raman and Infrared Spectroscopy, DFT Calculations, and Vibrational Assignment of the Anticancer Agent Picoplatin: Performance of Long-Range Corrected/Hybrid Functionals for a Platinum(II) Complex
inferred← citeshttps://doi.org/10.1021/jp510712sopenalex-snapshot
Conjugation in and Optical Properties of 1-R-1,2-Diphospholes and 1-R-Phospholes
inferred← citeshttps://doi.org/10.1021/jp5113476openalex-snapshot
Exploring the Conformational Variability in the Heme b Propionic Acid Side Chains through the Effect of a Biological Probe: A Study of the Isolated Ions
inferred← citeshttps://doi.org/10.1021/jz2005573openalex-snapshot
Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement.
inferred← citeshttps://doi.org/10.1039/c2dt31922eopenalex-snapshot
Bipyridine and phenanthroline IR-spectral bands as indicators of metal spin state in hexacoordinated complexes of Fe( ii ), Ni( ii ) and Co( ii )
inferred← citeshttps://doi.org/10.1039/c3cp53413hopenalex-snapshot
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
inferred← citeshttps://doi.org/10.1039/c3ra46372aopenalex-snapshot
Ab initio assessment of graphene nanoribbons reactivity for molecule adsorption and conductance modulation: nitrogen dioxide nanosensor
inferred← citeshttps://doi.org/10.1039/c4cp03998jopenalex-snapshot
Computational Raman spectroscopy of organometallic reaction products in lithium and sodium-based battery systems
inferred← citeshttps://doi.org/10.1039/c4sm00508bopenalex-snapshot
Stretching and folding of 2-nanometer hydrocarbon rods
inferred← citeshttps://doi.org/10.1039/d0ra02909bopenalex-snapshot
Model-based research toward design of innovative materials: molecular weight prediction of bridged polysilsesquioxanes
inferred← citeshttps://doi.org/10.1039/d1cp02219aopenalex-snapshot
Inspecting the structural characteristics of chiral drug penicillamine under different pH conditions using Raman optical activity spectroscopy and DFT calculations
inferred← citeshttps://doi.org/10.1039/d1cp05745fopenalex-snapshot
What quantum chemical simulations tell us about the infrared spectra, structure and interionic interactions of a bulk ionic liquid
inferred← citeshttps://doi.org/10.1039/d2cp00904hopenalex-snapshot
Spectroscopic evidence of S∴N and S∴O hemibonds in heterodimer cations
inferred← citeshttps://doi.org/10.1039/d2nj03499aopenalex-snapshot
Synthesis and computationally assisted spectroscopic study of tautomerism in 3-(phenyl(2-arylhydrazineylidene)methyl)quinoxalin-2(1 H )-ones
inferred← citeshttps://doi.org/10.1039/d3cp03059hopenalex-snapshot
Computational analysis of the vibrational spectra and structure of aqueous cytosine
inferred← citeshttps://doi.org/10.1039/d3sc02954aopenalex-snapshot
Towards routine organic structure determination using Raman microscopy
inferred← citeshttps://doi.org/10.1039/d4nr00143eopenalex-snapshot
Insight into the nature of carbon–metal bonding for N -heterocyclic carbenes in gold/silver complexes and nanoparticles using DFT-correlated Raman spectroscopy: strong evidence for π-backbonding
inferred← citeshttps://doi.org/10.1039/d5dd00269aopenalex-snapshot
Multi-modal contrastive learning for chemical structure elucidation with VibraCLIP
inferred← citeshttps://doi.org/10.1063/5.0126678openalex-snapshot
Thermodynamics of trans/gauche conformational equilibria and vibrational spectra of 1,2-dihaloethanes in various media
inferred← citeshttps://doi.org/10.1063/5.0314896openalex-snapshot
Analytic evaluation of dipole derivatives in constrained nuclear–electronic orbital framework: Impact of nuclear quantum effects on infrared intensities
inferred← citeshttps://doi.org/10.1063/5.0319327openalex-snapshot
Efficient computational modeling of Raman spectra of liquids and solutions
inferred← citeshttps://doi.org/10.1071/ch11484openalex-snapshot
X-Ray Spectroscopy and Structure Elucidation of Reactive Electrogenerated Tri-iron Carbonyl Sulfide Clusters
inferred← citeshttps://doi.org/10.1080/00268976.2014.911984openalex-snapshot
A theoretical investigation of the interaction between fluorinated dimethyl ethers and molecular chlorine
inferred← citeshttps://doi.org/10.1080/10426507.2016.1223665openalex-snapshot
The influence of different substituents on the geometrical changes in the heterocyclic moiety of 1,2-diphospholes
inferred← citeshttps://doi.org/10.1088/0953-8984/24/12/124110openalex-snapshot
Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
inferred← citeshttps://doi.org/10.1088/1742-6596/1290/1/012013openalex-snapshot
A Comparison of Medium-Sized Basis Sets for the Prediction of Geometries, Vibrational Frequencies, Infrared Intensities and Raman Activities for Water
inferred← citeshttps://doi.org/10.1088/2053-1591/3/5/055020openalex-snapshot
Structural and vibrational study of graphene oxide via coronene based models: theoretical and experimental results
inferred← citeshttps://doi.org/10.1089/ast.2013.0980openalex-snapshot
Theoretical Study of Novel Complexed Structures for Methoxy Derivatives of Scytonemin: Potential Biomarkers in Iron-Rich Stressed Environments
inferred← citeshttps://doi.org/10.1093/mnras/stu2313openalex-snapshot
Sulphur-bearing species in molecular clouds
inferred← citeshttps://doi.org/10.1109/epec52095.2021.9621714openalex-snapshot
Molecular Orbital Properties of C4-PFN and C5-PFK with DFT Analysis
inferred← citeshttps://doi.org/10.1134/s0022476614050072openalex-snapshot
Vibrational analysis of [4-[(E)-phenylazo] phenyl]ethanol based on the comparison between the experimental and DFT calculated Raman spectra
inferred← citeshttps://doi.org/10.1140/epjd/e2013-40376-xopenalex-snapshot
A study of aliphatic amino acids using simulated vibrational circular dichroism and Raman optical activity spectra
inferred← citeshttps://doi.org/10.1149/1945-7111/ace383openalex-snapshot
A Raman Study on the Speciation of Different Metal Ions in an AlCl3–Based Ionic Liquid
inferred← citeshttps://doi.org/10.1149/2.jes112264openalex-snapshot
Electrolyte Solvation and Ionic Association
inferred← citeshttps://doi.org/10.1186/s43074-020-00017-7openalex-snapshot
Raman tensor of layered black phosphorus
inferred← citeshttps://doi.org/10.22201/fq.18708404e.2023.1.82742openalex-snapshot
Un procedimiento para la obtención de los espectros IR, Raman y RMN de compuestos orgánicos mediante cálculos mecánico-cuánticos con el software ORCA-5.0.3
inferred← citeshttps://doi.org/10.25148/etd.fidc001951openalex-snapshot
In Situ Arsenic Speciation using Surface-enhanced Raman Spectroscopy
inferred← citeshttps://doi.org/10.3390/molecules25102386openalex-snapshot
Combined X-ray Crystallographic, IR/Raman Spectroscopic, and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate
inferred← citeshttps://doi.org/10.3390/molecules29020520openalex-snapshot
How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model
inferred← citeshttps://doi.org/10.3847/1538-4357/aa71acopenalex-snapshot
Search for Hydrogenated C60 (Fulleranes) in Circumstellar Envelopes
inferred← citeshttps://doi.org/10.3847/1538-4357/aa8141openalex-snapshot
On the Origin of the 3.3 μm Unidentified Infrared Emission Feature
inferred← citeshttps://doi.org/10.3847/1538-4357/ac75d5openalex-snapshot
A Theoretical Study of Infrared Spectra of Highly Positively Charged C60 Fullerenes and Their Relevance to Observed UIE Features
inferred← citeshttps://doi.org/10.53846/goediss-9313openalex-snapshot
Ramanspektroskopische Untersuchung der Esterfaltung in Überschallexpansionen, Oder: Wie man bei der Suche nach der Haarnadel im Esterhaufen fünf auf einmal findet
inferred← citeshttps://doi.org/10.70675/b7e29c69z5770z44a7zbe71z16b32e4170a7openalex-snapshot
Étude de la réduction de N2O par le mono- et dimère de titane à l'échelle moléculaire : Étude combinée expérimentale par la technique d'isolation en matrice de néon-FTIR et la chimie quantique
inferred← citeshttps://doi.org/10.70675/c10ffb64zdb02z4174zac0ezeded0d0b4038openalex-snapshot
Investigation of encapsulation of Aromatic polluants by β-Cyclodextrin in presence of linear aliphatic alcohols
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