Cargando…

Analytic calculations of anharmonic infrared and Raman vibrational spectra

Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmo...

Descripción completa

Detalles Bibliográficos
Autores principales:	Cornaton, Yann, Ringholm, Magnus, Louant, Orian, Ruud, Kenneth
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2016
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5063043/ https://www.ncbi.nlm.nih.gov/pubmed/26784673 http://dx.doi.org/10.1039/c5cp06657c

Ejemplares similares

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model
por: Dundas, Karen Oda Hjorth Minde, et al.
Publicado: (2021)

Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations
por: Grabska, Justyna, et al.
Publicado: (2021)

Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption
por: Cazzaniga, Marco, et al.
Publicado: (2022)

Anharmonic Vibrational Raman Optical Activity of Methyloxirane: Theory and Experiment Pushed to the Limits
por: Yang, Qin, et al.
Publicado: (2022)

Vibrational Anharmonicities and Reactivity of Tetrafluoroethylene
por: Fuß, Werner, et al.
Publicado: (2014)

Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis
por: Wang, Shaoqing
Publicado: (2019)

Interpreting infrared, Raman, and nuclear magnetic resonance spectra
por: Nyquist, Richard Allen
Publicado: (2001)

Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm(–1) for Methyloxirane and Methylthiirane
por: Fusè, Marco, et al.
Publicado: (2022)

Correction and Addition to “Vibrational Anharmonicities and Reactivity of Tetrafluoroethylene”
por: Fuß, Werner, et al.
Publicado: (2014)

β-As Monolayer: Vibrational Properties and Raman Spectra
por: Saboori, Somayeh, et al.
Publicado: (2019)

Infrared and Raman spectra of Bi(2)O(2)X and Bi(2)OX(2) (X = S, Se, and Te) studied from first principles calculations
por: Xu, Yao-Di, et al.
Publicado: (2019)

QM calculations predict the energetics and infrared spectra of transient glutamine isomers in LOV photoreceptors
por: Andrikopoulos, Prokopis C., et al.
Publicado: (2021)

Raman scattering in systems with locally anharmonic elements of structure
por: Stasyuk, I V, et al.
Publicado: (2004)

Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer
por: Käser, Silvan, et al.
Publicado: (2021)

Anharmonic Vibrational Frequencies of Water Borane and Associated Molecules
por: Westbrook, Brent R., et al.
Publicado: (2021)

Evaluating the Role of Anharmonic Vibrations in Zeolite β Materials
por: Beynon, Owain T., et al.
Publicado: (2023)

Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study
por: Hanson-Heine, Magnus W. D.
Publicado: (2022)

Infrared and Raman spectra of lignin substructures: Dibenzodioxocin
por: Bock, Peter, et al.
Publicado: (2020)

Correction: Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer
por: Käser, Silvan, et al.
Publicado: (2022)

Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements
por: Friese, Daniel H., et al.
Publicado: (2015)

Anharmonic kinetics of the cyclopentane reaction with hydroxyl radical
por: Wu, Junjun, et al.
Publicado: (2020)

Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K(3))
por: Beć, Krzysztof B., et al.
Publicado: (2021)

Vibrational spectra of neutral and doped oligothiophenes and polythiophene
por: Parker, Stewart F., et al.
Publicado: (2023)

Role of Anharmonic Interactions for Vibration Density of States in α-Cristobalite
por: Huang, Yongda, et al.
Publicado: (2021)

Gold nanoparticles as a substrate in bio-analytical near-infrared surface-enhanced Raman spectroscopy
por: Butler, Holly J., et al.
Publicado: (2015)

Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy
por: Böselt, Lennard, et al.
Publicado: (2022)

Handbook of Fourier transform raman and infrared spectra of polymers
por: Kuptsov, A H, et al.
Publicado: (1998)

An insight into the intermolecular vibrational modes of dicationic ionic liquids through far-infrared spectroscopy and DFT calculations
por: Guglielmero, Luca, et al.
Publicado: (2019)

Complete assignment of the vibrational spectra of borazine: the inorganic benzene
por: Parker, Stewart F.
Publicado: (2018)

RamanNet: a lightweight convolutional neural network for bacterial identification based on Raman spectra
por: Zhou, Bo, et al.
Publicado: (2022)

Quantitative prediction of CeO(2) and LaAlO(3) infrared spectra based on first-principles calculations
por: Luo, Guangpu, et al.
Publicado: (2022)

Deeply-recursive convolutional neural network for Raman spectra identification
por: Zhou, Wei, et al.
Publicado: (2022)

Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations
por: Pototschnig, Johann V., et al.
Publicado: (2021)

Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS(2)
por: Qin, Miao, et al.
Publicado: (2019)

Data of infrared vibration spectroscopy of cyclotriphosphates
por: Zerraf, Soufiane, et al.
Publicado: (2019)

Dataset of serum proteomic spectra from tuberculosis patients detected by Raman spectroscopy and surface-enhanced Raman spectroscopy
por: Kaewseekhao, Benjawan, et al.
Publicado: (2019)

Raman tensor of zinc-phosphide (Zn(3)P(2)): from polarization measurements to simulation of Raman spectra
por: Flór, Mischa, et al.
Publicado: (2021)

Selectively enhanced Raman/fluorescence spectra in photonic–plasmonic hybrid structures
por: Qian, Jisong, et al.
Publicado: (2020)

Characterizing Mode Anharmonicity and Huang–Rhys Factors Using Models of Femtosecond Coherence Spectra
por: Barclay, Matthew S., et al.
Publicado: (2022)

Quantifying Anharmonic Vibrations in Thermoelectric Layered Cobaltites and Their Role in Suppressing Thermal Conductivity
por: Fujii, Susumu, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_v93qp159mf7ad01fs4ngs1bi6s