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Some opinions on MD-based vibrational spectroscopy of gas phase molecules and their assembly: An overview of what has been achieved and where to go
MP Gaigeot - Spectrochimica Acta Part A: Molecular and …, 2021 - Elsevier
We hereby review molecular dynamics simulations for anharmonic gas phase spectroscopy
and provide some of our opinions of where the field is heading. With these new directions …
and provide some of our opinions of where the field is heading. With these new directions …
Graph theory for automatic structural recognition in molecular dynamics simulations
Graph theory algorithms have been proposed in order to identify, follow in time, and
statistically analyze the changes in conformations that occur along molecular dynamics (MD) …
statistically analyze the changes in conformations that occur along molecular dynamics (MD) …
GaTewAY: Graph theory-based software for automatic analysis of molecular conformers generated over time
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 …
graph theoretical techniques. The main idea is to construct 2D graphs from the 3D …
Assessing non-bonded aggregates populations: application to the concentration-dependent IR OH band of phenol
JP Galvez, J Zúñiga, J Cerezo - 2025 - chemrxiv.org
In this work, we present two alternative computational strategies to determine the
populations of non-bonded aggregates. One approach extracts these populations from …
populations of non-bonded aggregates. One approach extracts these populations from …
GaTewAY: Graph theory based software for an automatic analyses of molecular conformers generated over time
F Quessette, D Barth, MP Gaigeot - 2022 - chemrxiv.org
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 …
graph theoretical techniques. The main idea is to construct 2D graphs from the 3D …
Caractérisation de structures explorées dans les simulations de dynamique moléculaire.
S Bougueroua - 2017 - theses.hal.science
L'objectif de cette thèse est d'analyser et prédire les conformations d'un système moléculaire
en combinant la théorie des graphes et la chimie computationnelle. Dans le cadre des …
en combinant la théorie des graphes et la chimie computationnelle. Dans le cadre des …