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Chemistry (Weinheim an Der Bergstrasse, Germany)|August 4, 2023
In silico Investigation of the Thermochemistry and Photoactivity of Pyruvic Acid in an Aqueous Solution of NaClRodolphe Pollet, Wutharath ChinThe Journal of Physical Chemistry. B|March 16, 2021
Reversible Hydration of α-Dicarbonyl Compounds from Ab Initio Metadynamics Simulations: Comparison between Pyruvic and Glyoxylic Acids in Aqueous SolutionsRodolphe Pollet, Wutharath ChinThe Journal of Chemical Physics|May 19, 2007
Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solutionRodolphe Pollet, Dominik MarxJournal of Chemical Theory and Computation|November 27, 2015
Spin-Unrestricted Calculations of Bare-Edged Nanographenes Using DFT and Many-Body Perturbation TheoryRodolphe Pollet, Hakim AmaraOrigins of Life and Evolution of the Biosphere : the Journal of the International Society for the Study of the Origin of Life|March 31, 2006
Ab initio simulations of desorption and reactivity of glycine at a water-pyrite interface at "iron-sulfur world" prebiotic conditionsRodolphe Pollet, Christian Boehme, Dominik MarxThe Journal of Chemical Physics|September 21, 2013
Hyperfine interactions in a gadolinium-based MRI contrast agent: high-frequency modulations from ab initio simulationsAurélie Lasoroski, Rodolphe Vuilleumier, Rodolphe PolletThe Journal of Chemical Physics|July 10, 2014
Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamicsAurélie Lasoroski, Rodolphe Vuilleumier, Rodolphe PolletInorganic Chemistry|April 28, 2011
Water exchange of a ProHance MRI contrast agent: isomer-dependent free-energy landscapes and mechanismsRodolphe Pollet, Nisanth N Nair, Dominik MarxPhysical Chemistry Chemical Physics : PCCP|September 4, 2024
Acceleration of xenon kick-out exchange in a cryptophane host explained by ab initio simulationRodolphe Pollet, Jean-Pierre Dognon, Patrick BerthaultChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 1, 2024
Onset of Nitriles Hydration with an Environmentally Benign Catalyst: in-Water versus on-Water ConditionsRodolphe Pollet, Mathilde Andronaco, Himansu S BiswalPageof 2