Zobrazeno 1 - 10
of 165
pro vyhledávání: '"Marie-Pierre Gaigeot"'
Publikováno v:
Molecules, Vol 28, Iss 7, p 2892 (2023)
This paper reviews graph-theory-based methods that were recently developed in our group for post-processing molecular dynamics trajectories. We show that the use of algorithmic graph theory not only provides a direct and fast methodology to identify
Externí odkaz:
https://doaj.org/article/258be6dc055f43c6a2f667f2c0d69d8f
Autor:
Simone Pezzotti, Marie-Pierre Gaigeot
Publikováno v:
Atmosphere, Vol 9, Iss 10, p 396 (2018)
The knowledge of the water structure at the interface with the air in acidic pH conditions is of utmost importance for chemistry in the atmosphere. We shed light on the acidic air-water (AW) interfacial structure by DFT-MD simulations of the interfac
Externí odkaz:
https://doaj.org/article/5cb0b9d042dd4c72ab52b8fdd5616b11
Autor:
José Leobardo Bañuelos, Eric Borguet, Gordon E. Brown, Randall T. Cygan, James J. DeYoreo, Patricia M. Dove, Marie-Pierre Gaigeot, Franz M. Geiger, Julianne M. Gibbs, Vicki H. Grassian, Anastasia G. Ilgen, Young-Shin Jun, Nadine Kabengi, Lynn Katz, James D. Kubicki, Johannes Lützenkirchen, Christine V. Putnis, Richard C. Remsing, Kevin M. Rosso, Gernot Rother, Marialore Sulpizi, Mario Villalobos, Huichun Zhang
Publikováno v:
Chemical Reviews. 123:6413-6544
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a6ecbc8b3129e311043e1046626d47f
https://doi.org/10.1021/acs.chemrev.2c00130
https://doi.org/10.1021/acs.chemrev.2c00130
Autor:
Wanlin Chen, Stephanie E. Sanders, Burak Özdamar, Dorian Louaas, Flavio Siro Brigiano, Simone Pezzotti, Poul B. Petersen, Marie-Pierre Gaigeot
Publikováno v:
The Journal of Physical Chemistry Letters. 14:1301-1309
Dissecting the liquid water organization in contact with hydrophobic and hydrophilic surfaces is essential for understanding the chemical and physical properties of aqueous interfaces. Recently developed descriptors for microscopic hydrophobicity/hyd
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24464f2ce1f3f1d5fa55156d307e04d4
https://doi.org/10.1021/acs.jpclett.2c03300
https://doi.org/10.1021/acs.jpclett.2c03300
Publikováno v:
The Journal of Physical Chemistry A.
Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::deeb634da7db90058d7d86bfa6e613a1
https://doi.org/10.1021/acs.jpca.3c02023
https://doi.org/10.1021/acs.jpca.3c02023
Autor:
Kamal Ray, Aditya Limaye, Ka Chon Ng, Ankur Saha, Sucheol Shin, Biswajit Biswas, Marie-Pierre Gaigeot, Simone Pezzotti, Adam Willard, Heather Allen
We use second harmonic generation (SHG) spectroscopy, molecular dynamics simulation, and theoretical modeling to study the response of the neat liquid water-air interface to changes in the potential of an external electrode positioned near the liquid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59c20926ef2f6f06c6a98c4469a3c1f5
https://doi.org/10.26434/chemrxiv-2021-qvhgs-v4
https://doi.org/10.26434/chemrxiv-2021-qvhgs-v4
A method is introduced for the automated reactivity exploration of extended in silico databases of transition metal catalysts. The proposed workflow is designed to tackle two key challenges for bias-free mechanistic explorations on large databases of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1e357002f3b8138a37142b8bc1ddd7f
https://doi.org/10.26434/chemrxiv-2023-f76nv
https://doi.org/10.26434/chemrxiv-2023-f76nv
This paper reviews graph theory-based methods that were recently developed in our group for post-processing molecular dynamics trajectories. We show that the use of algorithmic graph theory not only provides a direct and fast methodology to identify
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fc34197b67bf1fc88a21d7851b3102cf
https://doi.org/10.26434/chemrxiv-2022-rf742
https://doi.org/10.26434/chemrxiv-2022-rf742
GaTewAY is a post-processing tool for molecular dynamics (MD) simulation databased on graph theoretical techniques. The main idea is to construct 2D graphs from the 3D structures. Then, GaTewAY identifies the conformations over time based on the dyna
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b36e034a17c7c178cb018485747c1d4
https://doi.org/10.26434/chemrxiv-2022-1d5x8-v2
https://doi.org/10.26434/chemrxiv-2022-1d5x8-v2
This paper reviews some of the graph theory-based methods that were recently developed in our group for post-processing molecular dynamics trajectories. We show that the use of algorithmic graph theory not only provides a direct and fast methodology
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be91f5582b91d94fb50a4a3013ff069e
https://doi.org/10.26434/chemrxiv-2022-vjmdx
https://doi.org/10.26434/chemrxiv-2022-vjmdx