Dual Basis Approach for Ab Initio Anharmonic Calculations of Vibrational Spectroscopy: Application to Microsolvated Biomolecules-Reference-Cited by-同舟云学术

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Dual Basis Approach for Ab Initio Anharmonic Calculations of Vibrational Spectroscopy: Application to Microsolvated Biomolecules

Published:2020-09-29 Issue:11 Volume:16 Page:7005-7016
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Roy Tapta Kanchan¹^ORCID,Gerber R. Benny²³^ORCID

Affiliation:

1. Department of Chemistry and Chemical Sciences, Central University of Jammu, Rahya-Suchani (Bagla), Dist: Samba Jammu-181143, India

2. Institute of Chemistry, The Hebrew University, Jerusalem 91904, Israel

3. Department of Chemistry, University of California, Irvine, California 92697, United States

Funder

Research Grants Council, University Grants Committee

Science and Engineering Research Board

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00725

Reference78 articles.

1. Colors for Molecular Masses: Fusion of Spectroscopy and Mass Spectrometry for Identification of Biomolecules

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

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

4. Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy

5. Vibrational Spectra of α-Glucose, β-Glucose, and Sucrose: Anharmonic Calculations and Experiment

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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

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

4. Accuracy of Different Electronic Basis Set Families for Anharmonic Molecular Vibrations: A Comprehensive Benchmark Study;The Journal of Physical Chemistry A;2023-08-21

5. Accelerating Anharmonic Spectroscopy Simulations via Local-Mode, Multilevel Methods;Journal of Chemical Theory and Computation;2023-08-09

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