Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Published 2013 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 5, Pages 1759-1787
Publisher
Royal Society of Chemistry (RSC)
Online
2013-10-30
DOI
10.1039/c3cp53413h
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine
- (2013) Franco Egidi et al. CHIRALITY
- An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
- (2013) Andrea Pietropolli Charmet et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
- (2013) Vincenzo Barone et al. JOURNAL OF CHEMICAL PHYSICS
- Second-order many-body perturbation expansions of vibrational Dyson self-energies
- (2013) Matthew R. Hermes et al. JOURNAL OF CHEMICAL PHYSICS
- Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
- (2013) Ivan Carnimeo et al. JOURNAL OF CHEMICAL PHYSICS
- Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations
- (2013) Jingjing Zheng et al. Journal of Chemical Theory and Computation
- Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment
- (2013) Vincenzo Barone et al. Journal of Chemical Theory and Computation
- Is There a Simple Way to Reliable Simulations of Infrared Spectra of Organic Compounds?
- (2013) Sergey A. Katsyuba et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
- (2013) Vincenzo Barone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications
- (2013) Tapta Kanchan Roy et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computing vibrational spectra from ab initio molecular dynamics
- (2013) Martin Thomas et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Extended coupled cluster for Raman and infrared spectra of small molecules
- (2012) Sayali P. Joshi et al. CHEMICAL PHYSICS
- Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
- (2012) Trygve Helgaker et al. CHEMICAL REVIEWS
- A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies
- (2012) Julien Bloino et al. JOURNAL OF CHEMICAL PHYSICS
- Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
- (2012) Filippo Lipparini et al. Journal of Chemical Theory and Computation
- Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers
- (2012) Dóra Barna et al. Journal of Chemical Theory and Computation
- General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
- (2012) Julien Bloino et al. Journal of Chemical Theory and Computation
- Near-infrared laser induced conformational change and UV laser photolysis of glycine in low-temperature matrices: Observation of a short-lived conformer
- (2012) Gábor Bazsó et al. JOURNAL OF MOLECULAR STRUCTURE
- Tunneling Lifetime of the ttc/VIp Conformer of Glycine in Low-Temperature Matrices
- (2012) Gábor Bazsó et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Numerical-Analytic Implementation of the Higher-Order Canonical Van Vleck Perturbation Theory for the Interpretation of Medium-Sized Molecule Vibrational Spectra
- (2012) Sergey V. Krasnoshchekov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase
- (2012) Chiara Cappelli et al. Journal of Physical Chemistry Letters
- Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
- (2012) Vincenzo Barone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Glycine conformers: a never-ending story?
- (2012) Vincenzo Barone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Raman and IR spectra of butane: Anharmonic calculations and interpretation of room temperature spectra
- (2011) Liat Pele et al. CHEMICAL PHYSICS LETTERS
- W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
- (2011) Amir Karton et al. CHEMICAL PHYSICS LETTERS
- Toward anharmonic computations of vibrational spectra for large molecular systems
- (2011) Vincenzo Barone et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects
- (2011) Chiara Cappelli et al. JOURNAL OF CHEMICAL PHYSICS
- Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study
- (2011) Nadia Rega et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model
- (2011) Cristina Puzzarini et al. Journal of Chemical Theory and Computation
- Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities
- (2011) James R. Cheeseman et al. Journal of Chemical Theory and Computation
- Gas-Phase and Ar-Matrix SQM Scaling Factors for Various DFT Functionals with Basis Sets Including Polarization and Diffuse Functions
- (2011) Csaba Fábri et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Modeling the Infrared and Circular Dichroism Spectroscopy of a Bridged Cyclic Diamide
- (2011) Marie-Pierre Gaigeot et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Raman spectroscopy of acetic acid monomer and dimers isolated in solid argon
- (2011) Adriana Olbert-Majkut et al. JOURNAL OF RAMAN SPECTROSCOPY
- Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
- (2011) Ivan Carnimeo et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
- (2011) Jingjing Zheng et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Experimental thermodynamics of free glycine conformations: the first Raman experiment after twenty years of calculations
- (2011) Roman M. Balabin PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The fourth age of quantum chemistry: molecules in motion
- (2011) Attila G. Császár et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A fully automated implementation of VPT2 Infrared intensities
- (2010) Vincenzo Barone et al. CHEMICAL PHYSICS LETTERS
- Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
- (2010) Cristina Puzzarini et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
- Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional
- (2010) Filipe Teixeira et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies
- (2010) Malgorzata Biczysko et al. Journal of Chemical Theory and Computation
- Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
- (2010) Cristina Puzzarini et al. Journal of Chemical Theory and Computation
- General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
- (2010) Julien Bloino et al. Journal of Chemical Theory and Computation
- Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
- (2010) I. M. Alecu et al. Journal of Chemical Theory and Computation
- Glycine and Its Hydrated Complexes: A Matrix Isolation Infrared Study
- (2010) Clifton Espinoza et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ab Initio and DFT Predictions of Infrared Intensities and Raman Activities
- (2010) Elena E. Zvereva et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum
- (2010) Roman M. Balabin Journal of Physical Chemistry Letters
- Energy levels and partition functions of internal rotation: Analytical approximations
- (2009) M.L. Strekalov CHEMICAL PHYSICS
- Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals
- (2009) Malgorzata Biczysko et al. CHEMICAL PHYSICS LETTERS
- First principle simulation of vibrationally resolved A2B1←X˜2A1 electronic transition of phenyl radical
- (2009) Malgorzata Biczysko et al. CHEMICAL PHYSICS LETTERS
- Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl
- (2009) Amit R. Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
- (2009) Stuart Carter et al. JOURNAL OF CHEMICAL PHYSICS
- Can short-range hybrids describe long-range-dependent properties?
- (2009) Thomas M. Henderson et al. JOURNAL OF CHEMICAL PHYSICS
- Ab InitioRaman Spectra of β-Lactamase Inhibitor Intermediates Bound to E166A SHV β-Lactamase
- (2009) Andrea Miani et al. Journal of Chemical Theory and Computation
- Vibrational Modes of the Vinyl and Deuterated Vinyl Radicals
- (2009) Matthew Nikow et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations
- (2009) Christoph R. Jacob et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
- (2009) Vincenzo Barone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution
- (2008) Vincenzo Barone et al. ACCOUNTS OF CHEMICAL RESEARCH
- A combined variational and perturbational study on the vibrational spectrum of P2F4
- (2008) Guntram Rauhut et al. CHEMICAL PHYSICS
- Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study
- (2008) Michele Pavone et al. CHEMICAL PHYSICS LETTERS
- Gas phase infrared spectra of nonaromatic amino acids
- (2008) Rolf Linder et al. CHEMICAL PHYSICS LETTERS
- Predictive electronic and vibrational many-body methods for molecules and macromolecules
- (2008) So Hirata et al. CHEMICAL PHYSICS LETTERS
- Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model
- (2008) Vincenzo Barone et al. CHEMICAL PHYSICS LETTERS
- Raman spectroscopy of formic acid and its dimers isolated in low temperature argon matrices
- (2008) Adriana Olbert-Majkut et al. CHEMICAL PHYSICS LETTERS
- Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F2NO
- (2008) Cristina Puzzarini et al. JOURNAL OF CHEMICAL PHYSICS
- Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case
- (2008) Julien Bloino et al. JOURNAL OF CHEMICAL PHYSICS
- Systematic optimization of long-range corrected hybrid density functionals
- (2008) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
- (2008) Michael E. Harding et al. JOURNAL OF CHEMICAL PHYSICS
- Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals
- (2008) Vincenzo Barone et al. Journal of Chemical Theory and Computation
- Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronicg-Tensors
- (2008) Vincenzo Barone et al. Journal of Chemical Theory and Computation
- Calculation of the Vibrational Properties of Chlorophyllain Solution
- (2008) Sreeja Parameswaran et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Variational quantum approaches for computing vibrational energies of polyatomic molecules
- (2008) Joel M Bowman et al. MOLECULAR PHYSICS
- Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case
- (2008) Cristina Puzzarini et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities
- (2008) Carlos A. Jiménez-Hoyos et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
- (2008) Jeng-Da Chai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started