Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
Published 2009 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 12, Issue 5, Pages 1092-1101
Publisher
Royal Society of Chemistry (RSC)
Online
2009-12-04
DOI
10.1039/b915246f
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
- Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
- (2009) Vincenzo Barone 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
- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
- (2009) Aleksandr V. Marenich et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
- (2008) Anna I. Krylov Annual Review of Physical Chemistry
- A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations
- (2008) Cristina Puzzarini 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
- The role of accurate quantum mechanical computations in the assignment of vibrational spectra for unstable free radicals: H2CN and F2CN as test cases
- (2008) Cristina Puzzarini et al. CHEMICAL PHYSICS LETTERS
- High-resolution infrared spectroscopy of jet-cooled vinyl radical: Symmetric CH2 stretch excitation and tunneling dynamics
- (2008) Feng Dong 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
- 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
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAdd 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