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Journal of Chemical Theory and Computation
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November 2, 2022
ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis
Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, et al.
Journal of Chemical Information and Modeling
|
September 22, 2023
HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts
Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, et al.
Journal of Chemical Theory and Computation
|
January 18, 2024
Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules
Ylène Aboulfath, Sana Bougueroua, Alvaro Cimas, et al.
Molecules (Basel, Switzerland)
|
April 13, 2023
Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa
Sana Bougueroua, Marie Bricage, Ylène Aboulfath, et al.
Faraday Discussions
|
February 26, 2025
Unraveling aqueous alcohol freezing: new theoretical tools from graph theory to extract molecular processes in MD simulations
Rawan AbouHaidar, Sana Bougueroua, Denis Duflot, et al.
Faraday Discussions
|
April 21, 2026
Reflection on the horizontal and vertical organization of water at oxide interfaces and their SFG vibrational signatures
Álvaro Cimas, Sana Bougueroua, Yijing Yang, et al.
Faraday Discussions
|
April 27, 2019
Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment
Daria Ruth Galimberti, Sana Bougueroua, Jérôme Mahé, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 28, 2020
Enhanced conductivity of water at the electrified air-water interface: a DFT-MD characterization
Fabrizio Creazzo, Simone Pezzotti, Sana Bougueroua, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 15, 2024
Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials
Sana Bougueroua, Alexander A Kolganov, Chloé Helain, et al.
The Journal of Physical Chemistry. B
|
June 9, 2025
From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH
V Jelle Lagerweij, Sana Bougueroua, Parsa Habibi, et al.
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Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
November 2, 2022
ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis
Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, et al.
Journal of Chemical Information and Modeling
|
September 22, 2023
HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts
Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, et al.
Journal of Chemical Theory and Computation
|
January 18, 2024
Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules
Ylène Aboulfath, Sana Bougueroua, Alvaro Cimas, et al.
Molecules (Basel, Switzerland)
|
April 13, 2023
Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa
Sana Bougueroua, Marie Bricage, Ylène Aboulfath, et al.
Faraday Discussions
|
February 26, 2025
Unraveling aqueous alcohol freezing: new theoretical tools from graph theory to extract molecular processes in MD simulations
Rawan AbouHaidar, Sana Bougueroua, Denis Duflot, et al.
Faraday Discussions
|
April 21, 2026
Reflection on the horizontal and vertical organization of water at oxide interfaces and their SFG vibrational signatures
Álvaro Cimas, Sana Bougueroua, Yijing Yang, et al.
Faraday Discussions
|
April 27, 2019
Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment
Daria Ruth Galimberti, Sana Bougueroua, Jérôme Mahé, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 28, 2020
Enhanced conductivity of water at the electrified air-water interface: a DFT-MD characterization
Fabrizio Creazzo, Simone Pezzotti, Sana Bougueroua, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 15, 2024
Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials
Sana Bougueroua, Alexander A Kolganov, Chloé Helain, et al.
The Journal of Physical Chemistry. B
|
June 9, 2025
From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH
V Jelle Lagerweij, Sana Bougueroua, Parsa Habibi, et al.
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