Toward anharmonic computations of vibrational spectra for large molecular systems
Published 2011 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Toward anharmonic computations of vibrational spectra for large molecular systems
Authors
Keywords
-
Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 112, Issue 9, Pages 2185-2200
Publisher
Wiley
Online
2011-09-01
DOI
10.1002/qua.23224
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- A fully automated implementation of VPT2 Infrared intensities
- (2010) Vincenzo Barone et al. CHEMICAL PHYSICS LETTERS
- 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
- On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation
- (2010) Chiara Cappelli 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
- Glycine and Its Hydrated Complexes: A Matrix Isolation Infrared Study
- (2010) Clifton Espinoza et al. JOURNAL OF PHYSICAL CHEMISTRY A
- DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction
- (2010) Sebastian Kozuch et al. Journal of Physical Chemistry C
- Independent initiation of primary electron transfer in the two branches of the photosystem I reaction center
- (2010) M. G. Muller et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- 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
- Permutationally invariant potential energy surfaces in high dimensionality
- (2009) Bastiaan J. Braams et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
- Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
- (2009) Stuart Carter et al. JOURNAL OF CHEMICAL PHYSICS
- Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations
- (2009) Edit Mátyus et al. JOURNAL OF CHEMICAL PHYSICS
- Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations
- (2009) Manuel Sparta et al. JOURNAL OF PHYSICAL CHEMISTRY A
- 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
- The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules
- (2009) Philippe Carbonnière et al. THEORETICAL CHEMISTRY ACCOUNTS
- A combined variational and perturbational study on the vibrational spectrum of P2F4
- (2008) Guntram Rauhut et al. CHEMICAL PHYSICS
- 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
- On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides
- (2008) Liat Pele et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- 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
- Toward understanding molecular mechanisms of light harvesting and charge separation in photosystem II
- (2008) Serguei Vassiliev et al. PHOTOSYNTHESIS RESEARCH
- 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
- Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(100)-2×1 surface
- (2007) Dorit Shemesh et al. CHEMICAL PHYSICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now