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Tag: Atomic

Posted on 2021/05/16

Temperature dependence of the rate coefficient of formation of CN radical from C plus NH

Authors: Garcia, Ernesto; Zanchet, Alexandre; Aoiz, F. Javier

Contribution: Article

Journal: CHEMICAL PHYSICS LETTERS

Publication date: 2021/05/16

DOI: 10.1016/j.cplett.2021.138493

Posted on 2021/05/072021/05/07

Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction

Authors: del Mazo-Sevillano, Pablo; Aguado, Alfredo; Roncero, Octavio

Contribution: Article

Journal: JOURNAL OF CHEMICAL PHYSICS

Publication date: 2021/03/07

DOI: 10.1063/5.0044009

Posted on 2021/05/072021/05/07

Near-resonant effects in the quantum dynamics of the H+H2+->H2+H+ charge transfer reaction and isotopic variants

Authors: Sanz-Sanz, Cristina; Aguado, Alfredo; Roncero, Octavio

Contribution: Article

Journal: JOURNAL OF CHEMICAL PHYSICS

Publication date: 2021/03/14

DOI: 10.1063/5.0044320

Posted on 2021/05/072021/05/07

Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates

Authors: Ortega, P.; Gil-Guerrero, S.; Veselinova, A.; Zanchet, A.; Gonzalez-Sanchez, L.; Jambrina, P. G.; Sanz-Sanz, C.

Contribution: Article

Journal: JOURNAL OF CHEMICAL PHYSICS

Publication date: 2021/04/14

DOI: 10.1063/5.0046906

Posted on 2021/04/14

Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates

Authors: Ortega, P.; Gil-Guerrero, S.; Veselinova, A.; Zanchet, A.; Gonzalez-Sanchez, L.; Jambrina, P. G.; Sanz-Sanz, C.

Contribution: Article

Journal: JOURNAL OF CHEMICAL PHYSICS

Publication date: 2021/04/14

DOI: 10.1063/5.0046906

Posted on 2021/04/142021/04/14

Possible Formation and Destruction of the OD+ Ions in the Interstellar Medium

Authors: Bulut, Niyazi; Roncero, Octavio; Lique, Francois

Contribution: Article

Journal: JOURNAL OF PHYSICAL CHEMISTRY A

Publication date: 2020/08/13

DOI: 10.1021/acs.jpca.0c05021

Posted on 2021/04/142021/04/14

Non-adiabatic quantum dynamics of the electronic quenching OH(A(2)sigma(+)) + Kr

Authors: Gamallo, Pablo; Zanchet, Alexandre; Aoiz, F. Javier; Petrongolo, Carlo

Contribution: Article

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2020/08/14

DOI: 10.1039/d0cp02512g

Posted on 2021/04/142021/04/14

Site-specific hydrogen-atom elimination in photoexcited alkyl radicals

Authors: Chicharro, David, V; Zanchet, Alexandre; Bouallagui, Aymen; Rubio-Lago, Luis; Garcia-Vela, Alberto; Banares, Luis; Marggi Poullain, Sonia

Contribution: Article

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2021/01/21

DOI: 10.1039/d0cp05410k

Posted on 2021/04/07

Three states global fittings with improved long range: singlet and triplet states of H+3

Authors: Aguado, Alfredo; Roncero, Octavio; Sanz-Sanz, Cristina

Contribution: Article

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2021/04/07

DOI: 10.1039/d0cp04100a

Posted on 2021/03/14

Near-resonant effects in the quantum dynamics of the H+H2+->H2+H+ charge transfer reaction and isotopic variants

Authors: Sanz-Sanz, Cristina; Aguado, Alfredo; Roncero, Octavio

Contribution: Article

Journal: JOURNAL OF CHEMICAL PHYSICS

Publication date: 2021/03/14

DOI: 10.1063/5.0044320

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