Chemistry – Molecular Astrophysics Group

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

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

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

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

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

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

2021/04/142021/04/14

DpgC-Catalyzed Peroxidation of 3,5-Dihydroxyphenylacetyl-CoA (DPA-CoA): Insights into the Spin-Forbidden Transition and Charge Transfer Mechanisms**

Authors: Ortega, Pablo; Zanchet, Alexandre; Sanz-Sanz, Cristina; Gomez-Carrasco, Susana; Gonzalez-Sanchez, Lola; Jambrina, Pablo G.

Contribution: Article; Early Access

Journal: CHEMISTRY-A EUROPEAN JOURNAL

Publication date: 2020/09/26

DOI: 10.1002/chem.202002993

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

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

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