Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
Publication type: Journal Article
Publication date: 2021-03-10
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
33688730
Physical and Theoretical Chemistry
Abstract
The application of quantum chemical, automatic multilevel modeling workflows for the determination of thermodynamic (e.g., conformation equilibria, partition coefficients, pKa values) and spectroscopic properties of relatively large, nonrigid molecules in solution is described. Key points are the computation of rather complete structure (conformer) ensembles with extremely fast but still reasonable GFN2-xTB or GFN-FF semiempirical methods in the CREST searching approach and subsequent refinement at a recently developed, accurate r2SCAN-3c DFT composite level. Solvation effects are included in all steps by accurate continuum solvation models (ALPB, (D)COSMO-RS). Consistent inclusion of thermostatistical contributions in the framework of the modified rigid-rotor-harmonic-oscillator approximation (mRRHO) based on xTB/FF computed PES is also recommended.
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Metrics
230
Total citations:
230
Citations from 2024:
131
(56.95%)
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GOST
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Grimme S. et al. Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules // Journal of Physical Chemistry A. 2021. Vol. 125. No. 19. pp. 4039-4054.
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Grimme S., Bohle F., Hansen A., Pracht P., Spicher S., Stahn M. Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules // Journal of Physical Chemistry A. 2021. Vol. 125. No. 19. pp. 4039-4054.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.jpca.1c00971
UR - https://doi.org/10.1021/acs.jpca.1c00971
TI - Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
T2 - Journal of Physical Chemistry A
AU - Grimme, Stefan
AU - Bohle, Fabian
AU - Hansen, Andreas
AU - Pracht, Philipp
AU - Spicher, Sebastian
AU - Stahn, Marcel
PY - 2021
DA - 2021/03/10
PB - American Chemical Society (ACS)
SP - 4039-4054
IS - 19
VL - 125
PMID - 33688730
SN - 1089-5639
SN - 1520-5215
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2021_Grimme,
author = {Stefan Grimme and Fabian Bohle and Andreas Hansen and Philipp Pracht and Sebastian Spicher and Marcel Stahn},
title = {Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules},
journal = {Journal of Physical Chemistry A},
year = {2021},
volume = {125},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021/acs.jpca.1c00971},
number = {19},
pages = {4039--4054},
doi = {10.1021/acs.jpca.1c00971}
}
Cite this
MLA
Copy
Grimme, Stefan, et al. “Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules.” Journal of Physical Chemistry A, vol. 125, no. 19, Mar. 2021, pp. 4039-4054. https://doi.org/10.1021/acs.jpca.1c00971.