---
_id: '13225'
abstract:
- lang: eng
text: Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding
strength has been investigated using static ab initio molecular orbital calculations.
The “polar flattening” effect that causes a slight σ-hole to form on hydrogen
atoms is strengthened when the bond is stretched, so that the σ-hole becomes more
positive and hydrogen bonding stronger. In opposition to this electronic effect,
path-integral ab initio molecular-dynamics simulations show that the nuclear quantum
effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects
strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects
weaken it. These quantum fluctuations are stronger for the water dimer than in
bulk water.
author:
- first_name: Timothy
full_name: Clark, Timothy
last_name: Clark
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects
on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839
apa: Clark, T., Heske, J. J., & Kühne, T. (2019). Opposing Electronic and Nuclear
Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem, 20(0),
1–6. https://doi.org/10.1002/cphc.201900839
bibtex: '@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear
Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={10.1002/cphc.201900839},
number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim
and Kühne, Thomas}, year={2019}, pages={1–6} }'
chicago: 'Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic
and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem
20, no. 0 (2019): 1–6. https://doi.org/10.1002/cphc.201900839.'
ieee: T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum
Effects on Hydrogen Bonds in H2O and D2O,” ChemPhysChem, vol. 20, no. 0,
pp. 1–6, 2019.
mla: Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on
Hydrogen Bonds in H2O and D2O.” ChemPhysChem, vol. 20, no. 0, 2019, pp.
1–6, doi:10.1002/cphc.201900839.
short: T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.
date_created: 2019-09-13T13:41:57Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/cphc.201900839
intvolume: ' 20'
issue: '0'
keyword:
- ab initio calculations
- bond theory
- hydrogen bonds
- isotope effects
- solvent effects
language:
- iso: eng
page: 1-6
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ChemPhysChem
publication_status: published
status: public
title: Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and
D2O
type: journal_article
user_id: '71692'
volume: 20
year: '2019'
...
---
_id: '13241'
abstract:
- lang: eng
text: The accuracy of water models derived from ab initio molecular dynamics simulations
by means on an improved force-matching scheme is assessed for various thermodynamic,
transport, and structural properties. It is found that although the resulting
force-matched water models are typically less accurate than fully empirical force
fields in predicting thermodynamic properties, they are nevertheless much more
accurate than generally appreciated in reproducing the structure of liquid water
and in fact superseding most of the commonly used empirical water models. This
development demonstrates the feasibility to routinely parametrize computationally
efficient yet predictive potential energy functions based on accurate ab initio
molecular dynamics simulations for a large variety of different systems. © 2016
Wiley Periodicals, Inc.
author:
- first_name: Andreas
full_name: Köster, Andreas
last_name: Köster
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Gábor
full_name: Rutkai, Gábor
last_name: Rutkai
- first_name: Jan
full_name: Kessler, Jan
last_name: Kessler
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched
water models derived from Ab initio molecular dynamics simulations. Journal
of Computational Chemistry. 2016;37(19):1828-1838. doi:10.1002/jcc.24398
apa: Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &
Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models
derived from Ab initio molecular dynamics simulations. Journal of Computational
Chemistry, 37(19), 1828–1838. https://doi.org/10.1002/jcc.24398
bibtex: '@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing
the accuracy of improved force-matched water models derived from Ab initio molecular
dynamics simulations}, volume={37}, DOI={10.1002/jcc.24398},
number={19}, journal={Journal of Computational Chemistry}, author={Köster, Andreas
and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and
Vrabec, Jadran and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }'
chicago: 'Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler,
Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched
Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal
of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.'
ieee: A. Köster et al., “Assessing the accuracy of improved force-matched
water models derived from Ab initio molecular dynamics simulations,” Journal
of Computational Chemistry, vol. 37, no. 19, pp. 1828–1838, 2016.
mla: Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water
Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational
Chemistry, vol. 37, no. 19, 2016, pp. 1828–38, doi:10.1002/jcc.24398.
short: A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D.
Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
date_created: 2019-09-16T12:53:28Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/jcc.24398
intvolume: ' 37'
issue: '19'
keyword:
- liquid water
- force matching
- ab initio
- molecular dynamics
- Monte Carlo
language:
- iso: eng
page: 1828-1838
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_status: published
status: public
title: Assessing the accuracy of improved force-matched water models derived from
Ab initio molecular dynamics simulations
type: journal_article
user_id: '71692'
volume: 37
year: '2016'
...
---
_id: '64041'
abstract:
- lang: eng
text: Three cis-dioxovanadium(V) complexes with similar N -salicylidenehydrazide
ligands modeling hydrogen bonding interactions of vanadate relevant for vanadium
haloperoxidases are studied by 51V solid-state NMR spectroscopy. Their parameters
describing the quadrupolar and chemical shift anisotropy interactions (quadrupolar
coupling constant C Q , asymmetry of the quadrupolar tensor η Q , isotropic chemical
shift δ iso , chemical shift anisotropy δ σ , asymmetry of the chemical shift
tensor η σ and the Euler angles α , β and γ ) are determined both experimentally
and theoretically using DFT methods. A comparative study of different methods
to determine the NMR parameters by numerical simulation of the spectra is presented.
Detailed theoretical investigations on the DFT level using various basis sets
and structural models show that by useful choice of the methodology, the calculated
parameters agree to the experimental ones in a very good manner.
author:
- first_name: Annika
full_name: Schweitzer, Annika
last_name: Schweitzer
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Maria
full_name: Wächtler, Maria
last_name: Wächtler
- first_name: Hergen
full_name: Breitzke, Hergen
last_name: Breitzke
- first_name: Axel
full_name: Buchholz, Axel
last_name: Buchholz
- first_name: Winfried
full_name: Plass, Winfried
last_name: Plass
- first_name: Gerd
full_name: Buntkowsky, Gerd
last_name: Buntkowsky
citation:
ama: Schweitzer A, Gutmann T, Wächtler M, et al. 51V solid-state NMR investigations
and DFT studies of model compounds for vanadium haloperoxidases. Solid State
Nuclear Magnetic Resonance. 2008;34(1–2):52–67. doi:10.1016/j.ssnmr.2008.02.003
apa: Schweitzer, A., Gutmann, T., Wächtler, M., Breitzke, H., Buchholz, A., Plass,
W., & Buntkowsky, G. (2008). 51V solid-state NMR investigations and DFT studies
of model compounds for vanadium haloperoxidases. Solid State Nuclear Magnetic
Resonance, 34(1–2), 52–67. https://doi.org/10.1016/j.ssnmr.2008.02.003
bibtex: '@article{Schweitzer_Gutmann_Wächtler_Breitzke_Buchholz_Plass_Buntkowsky_2008,
title={51V solid-state NMR investigations and DFT studies of model compounds for
vanadium haloperoxidases}, volume={34}, DOI={10.1016/j.ssnmr.2008.02.003},
number={1–2}, journal={Solid State Nuclear Magnetic Resonance}, author={Schweitzer,
Annika and Gutmann, Torsten and Wächtler, Maria and Breitzke, Hergen and Buchholz,
Axel and Plass, Winfried and Buntkowsky, Gerd}, year={2008}, pages={52–67} }'
chicago: 'Schweitzer, Annika, Torsten Gutmann, Maria Wächtler, Hergen Breitzke,
Axel Buchholz, Winfried Plass, and Gerd Buntkowsky. “51V Solid-State NMR Investigations
and DFT Studies of Model Compounds for Vanadium Haloperoxidases.” Solid State
Nuclear Magnetic Resonance 34, no. 1–2 (2008): 52–67. https://doi.org/10.1016/j.ssnmr.2008.02.003.'
ieee: 'A. Schweitzer et al., “51V solid-state NMR investigations and DFT
studies of model compounds for vanadium haloperoxidases,” Solid State Nuclear
Magnetic Resonance, vol. 34, no. 1–2, pp. 52–67, 2008, doi: 10.1016/j.ssnmr.2008.02.003.'
mla: Schweitzer, Annika, et al. “51V Solid-State NMR Investigations and DFT Studies
of Model Compounds for Vanadium Haloperoxidases.” Solid State Nuclear Magnetic
Resonance, vol. 34, no. 1–2, 2008, pp. 52–67, doi:10.1016/j.ssnmr.2008.02.003.
short: A. Schweitzer, T. Gutmann, M. Wächtler, H. Breitzke, A. Buchholz, W. Plass,
G. Buntkowsky, Solid State Nuclear Magnetic Resonance 34 (2008) 52–67.
date_created: 2026-02-07T16:10:01Z
date_updated: 2026-02-17T16:13:21Z
doi: 10.1016/j.ssnmr.2008.02.003
extern: '1'
intvolume: ' 34'
issue: 1–2
keyword:
- 51V NMR
- Model system
- Ab initio calculation
- Cis-dioxovanadium(V) complex
- Haloperoxidase
- Numerical optimization
- Quadrupolar interaction
language:
- iso: eng
page: 52–67
publication: Solid State Nuclear Magnetic Resonance
status: public
title: 51V solid-state NMR investigations and DFT studies of model compounds for vanadium
haloperoxidases
type: journal_article
user_id: '100715'
volume: 34
year: '2008'
...