Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Simon Huppert"'
Publikováno v:
Applied Sciences, Vol 12, Iss 9, p 4756 (2022)
This paper reviews methods that aim at simulating nuclear quantum effects (NQEs) using generalized thermal baths. Generalized (or quantum) baths simulate statistical quantum features, and in particular zero-point energy effects, through non-Markovian
Externí odkaz:
https://doaj.org/article/0f74304464e949e497997c45709028e8
Autor:
Agnès Maître, Damien Simonot, Lina Amrane, Poncia Nyembo, Celine Roux-Byl, Thomas Pons, Simon Huppert
Publikováno v:
Quantum Sensing and Nano Electronics and Photonics XIX.
In the present work, we investigate the double proton transfer (DPT) tautomerization process in Guanine-Cytosine (GC) DNA base pairs. In particular, we study the influence of the biological environment on the mechanism, the kinetics and thermodynamic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5dd629fc03370dac9e36e73d53b08e6a
https://doi.org/10.26434/chemrxiv-2023-n4jrp
https://doi.org/10.26434/chemrxiv-2023-n4jrp
Publikováno v:
Physical Chemistry Chemical Physics. 24:29357-29370
We show that ring polymer molecular dynamics is able to include nuclear quantum effects in unimolecular dissociation simulations. In this way, rate constants directly take into account both quantum statistics and anharmonic behavior.
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩
Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩
International audience; We introduce a new parametrization of the AMOEBA polarizable force field for water denoted Q-AMOEBA, for use in simulations that explicitly account for nuclear quantum effects (NQEs). This study is made possible thanks to the
Autor:
Thomas Plé, Nastasia Mauger, Olivier Adjoua, Théo Jaffrelot Inizan, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩
We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP, exploits t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ab761d06976e5b1f44ee4c592521672
Publikováno v:
Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (40), pp.22328-22334. ⟨10.1021/acs.jpcc.1c06953⟩
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (40), pp.22328-22334. ⟨10.1021/acs.jpcc.1c06953⟩
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Crystalline KOH undergoes an antiferroelectric (AFE) proton ordering phase transition at low temperatures, which results in a monoclinic bilayer structure held together by a network of weak hydrogen bonds (HBs). The Curie temperature shifts up when t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4dab9b5e5ea9aa1471a762966d5e8153
https://hal.archives-ouvertes.fr/hal-03418844
https://hal.archives-ouvertes.fr/hal-03418844
Autor:
Sara Bonella, Simon Huppert, Etienne Mangaud, Jean-Philip Piquemal, Louis Lagardère, Thomas Plé, Nastasia Mauger
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
Journal of Physical Chemistry Letters, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
International audience; We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85dd6ac894889f15412a9d01539f1ae4
http://arxiv.org/abs/2102.00289
http://arxiv.org/abs/2102.00289
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (10), pp.104108. ⟨10.1063/5.0056824⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (10), pp.104108. ⟨10.1063/5.0056824⟩
The performance of different approximate algorithms for computing anharmonic features in vibrational spectra is analyzed and compared on model and more realistic systems that present relevant nuclear quantum effects. The methods considered combine ap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0adc96060d6e265bd4a7ed78827bc9b
https://hal.sorbonne-universite.fr/hal-03356141
https://hal.sorbonne-universite.fr/hal-03356141
Publikováno v:
Physical Review Letters
Physical Review Letters, American Physical Society, 2020, 125 (18), pp.187401. ⟨10.1103/PhysRevLett.125.187401⟩
Physical Review Letters, American Physical Society, 2020, 125 (18), pp.187401. ⟨10.1103/PhysRevLett.125.187401⟩
International audience; We investigate the frontier between classical and quantum plasmonics in highly doped semiconductor layers. The choice of a semiconductor platform instead of metals for our study permits an accurate description of the quantum n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::742953a06d2eb8f7129f5b9ad593701a
https://hal.archives-ouvertes.fr/hal-03058006
https://hal.archives-ouvertes.fr/hal-03058006