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Reaction Dynamics of O((3)P) + Propyne: II. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Ab Initio Coupled Triplet/Singlet Potential Energy Surfaces and Statistical Calculations.
J Phys Chem A. 2016 Jul 14;120(27):4619-33. doi: 10.1021/acs.jpca.6b01564. Epub 2016 Apr 13.
J Phys Chem A. 2016.
PMID: 27010914
Isomer-Specific Chemistry in the Propyne and Allene Reactions with Oxygen Atoms: CH3CH + CO versus CH2CH2 + CO Products.
Vanuzzo G, Balucani N, Leonori F, Stranges D, Falcinelli S, Bergeat A, Casavecchia P, Gimondi I, Cavallotti C.
Vanuzzo G, et al. Among authors: gimondi i.
J Phys Chem Lett. 2016 Mar 17;7(6):1010-5. doi: 10.1021/acs.jpclett.6b00262. Epub 2016 Mar 4.
J Phys Chem Lett. 2016.
PMID: 26930465
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Building maps in collective variable space.
Gimondi I, Tribello GA, Salvalaglio M.
Gimondi I, et al.
J Chem Phys. 2018 Sep 14;149(10):104104. doi: 10.1063/1.5027528.
J Chem Phys. 2018.
PMID: 30219018
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CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition.
Gimondi I, Salvalaglio M.
Gimondi I, et al.
J Chem Phys. 2017 Sep 21;147(11):114502. doi: 10.1063/1.4993701.
J Chem Phys. 2017.
PMID: 28938823
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