First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments-Reference-Cited by-同舟云学术

First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments

Published:2016 Issue:3 Volume:18 Page:1607-1614
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Roy Tapta Kanchan¹²³⁴⁵,Sharma Rahul⁴⁶⁷⁸,Gerber R. Benny¹²³⁴⁹

Affiliation:

1. Institute of Chemistry and The Fritz Haber Research Center

2. The Hebrew University of Jerusalem

3. Israel

4. Department of Chemistry

5. Central University of Rajasthan

6. Indian Institute of Technology

7. Roorkee

8. India

9. University of California

Abstract

First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP05979H

Reference44 articles.

1. Spectroscopic studies of cold, gas-phase biomolecular ions

2. Structural Analysis of an Isolated Cyclic Tetrapeptide and its Monohydrate by Combined IR/UV Spectroscopy

3. Isolated Gramicidin Peptides Probed by IR Spectroscopy

4. Highly Resolved Spectra of Gas-Phase Gramicidin S: A Benchmark for Peptide Structure Calculations

5. Cold-Ion Spectroscopy Reveals the Intrinsic Structure of a Decapeptide

Cited by 34 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Performance of Effective Harmonic Oscillator Approach for the Calculations of Vibrational Transition Energies of Large Molecules;The Journal of Physical Chemistry A;2024-07-09

2. The Near-Sightedness of Many-Body Interactions in Anharmonic Vibrational Couplings;Journal of the American Chemical Society;2024-05-21

3. Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches;Journal of Computational Chemistry;2024-02-20

4. Pitfalls in the n -mode representation of vibrational potentials;The Journal of Chemical Physics;2023-11-27

5. Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm;The Journal of Chemical Physics;2023-08-22