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RightsPreviewIssue DateTitleAuthor(s)Type
1openAccessJCP-Aguado-etal-2010.pdf.jpg14-Jul-2010A new accurate and full dimensional potential energy surface of H5+ based on a triatomics-in-molecules analytic functional formAguado, Alfredo ; Barragán, Patricia ; Prosmiti, Rita ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; Roncero, Octavio artículo
2openAccessJCP-Barragan-etal-2010.pdf.jpg2-Aug-2010Toward a realistic density functional theory potential energy surface for the H5+ clusterBarragán, Patricia ; Prosmiti, Rita ; Roncero, Octavio ; Aguado, Alfredo ; Villarreal, Pablo ; Delgado Barrio, Gerardo  artículo
3openAccessGetPDFServlet.pdf.jpg1-Jun-2002Ab initio ground state potential energy surfaces for Rg–Br2 (Rg = He, Ne, Ar) complexesProsmiti, Rita ; Cunha, Carlos; Villarreal, Pablo ; Delgado Barrio, Gerardo  artículo
4openAccessGetPDFServlet.pdf.jpg5-Jan-2005Ab initio calculations, potential representation and vibrational dynamics of He2Br2 van der Waals complexValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo  artículo
5openAccessGetPDFServlet.pdf.jpg8-Dec-2002Vibrational predissociation of NeBr2 (X, v = 1) using an ab initio potential energy surfaceProsmiti, Rita ; Cunha, Carlos; Buchachenko, Alexei A.; Delgado Barrio, Gerardo  ; Villarreal, Pablo artículo
6openAccessRoncero.pdf.jpg10-Jun-2010Communications: a model study on the electronic predissociation of the NeBr2 van der Waals complexSanz-Sanz, Cristina ; Roncero, Octavio ; Hernández-Lamoneda, Ramón; Pio, Jordán M.; Taylor, Molly A.; C. Janda, Kennethartículo
7openAccessHeI2_complex_JChemPhys_2007.pdf.jpg22-May-2007Ab initio potential energy surface and spectrum of the B(3Π) state of the HeI2 complexValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo  ; Werner, Hans-Joachimartículo
8openAccessAb_initio_JChemPhys_2007.pdf.jpg29-Jun-2007Ab initio vibrational predissociation dynamics of He-I2(B) complexValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo  ; Lemoine, Didier; Lepetit, Brunoartículo
9openAccessJChemPhys_2005.pdf.jpg16-Nov-2005Quantum approaches for the insertion dynamics of the H(+) + D2 and D(+) + H2 reactive collisionsGonzález-Lezana, Tomás  ; Aguado, Alfredo ; Paniagua, Miguel; Roncero, Octavio artículo
10openAccessPhotodetachment_JChemPhys_2004.pdf.jpg1-Jul-2004Photodetachment spectrum of OHF-: Three-dimensional study of the heavy–light–heavy resonancesGonzález-Sánchez, Lola; Gómez Carrasco, Susana ; Aguado, Alfredo ; Paniagua, Miguel; Hernández, M. Luz; Alvariño, José M.; Roncero, Octavio artículo
11openAccessInversion_technique_JChemPhys_2008.pdf.jpg10-Nov-2008An inversion technique for the calculation of embedding potentialsRoncero, Octavio ; Lara Castells, María Pilar de ; Villarreal, Pablo ; Flores, F.; Ortega, J.; Paniagua, Miguel; Aguado, Alfredo artículo
12openAccessFOH_JChemPhys_2005.pdf.jpg22-Sep-2005F+OH reactive collisions on new excited 3A'' and 3A' potential-energy surfacesGómez Carrasco, Susana ; Roncero, Octavio ; González-Sánchez, Lola; Hernández, M. Luz; Alvariño, José M.; Paniagua, Miguel; Aguado, Alfredo artículo
13openAccessBorn_Oppenheimer_JChemPhys_2008.pdf.jpg29-Apr-2008Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) systemRoncero, Octavio ; Lara Castells, María Pilar de ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; Stoecklin, T.; Voronin, A.; Rayez, J. C.artículo
14openAccessVibrational_quenching_JChemPhys_2006.pdf.jpg24-Apr-2006Vibrational quenching of CO2(010) by collisions with O(3P) at thermal energies: A quantum-mechanical studyLara Castells, María Pilar de ; Hernández, Marta I. ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; López-Puertas, Manuel artículo
15openAccessCoupled_diabatic_JChemPhys_2006.pdf.jpg26-Oct-2006Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-Gómez Carrasco, Susana ; Aguado, Alfredo ; Paniagua, Miguel; Roncero, Octavio artículo
16openAccessCollisional_JChemPhys_2005.pdf.jpg12-Aug-2005Collisional and photoinitiated reaction dynamics in the ground electronic state of Ca–HClSanz, Cristina; Avoird, Ad van der; Roncero, Octavio artículo
17openAccessTransition_state_spectroscopy_JChemPhys_2003.pdf.jpg15-Nov-2003Transition state spectroscopy of the excited electronic states of Li–HFAguado, Alfredo ; Paniagua, Miguel; Sanz, Cristina; Roncero, Octavio artículo
18openAccessDirect_versus_resonances_JChemPhys_2004.pdf.jpg8-Sep-2004Direct versus resonances mediated F+OH collisions on a new 3A'' potential energy surfaceGómez Carrasco, Susana ; González-Sánchez, Lola; Aguado, Alfredo ; Roncero, Octavio ; Alvariño, José M.; Hernández, M. Luz; Paniagua, Miguelartículo
19openAccessTransition_state_dynamics_JChemPhys_2004.pdf.jpg22-Nov-2004Transition state dynamics of OHF on several electronic states: Photodetachment spectrum of OHF- and conical intersectionsGonzález-Sánchez, Lola; Gómez Carrasco, Susana ; Aguado, Alfredo ; Paniagua, Miguel; Hernández, M. Luz; Alvariño, José M.; Roncero, Octavio artículo
20openAccessPotential_energy_surface_JChemPhys_2005.pdf.jpg23-May-2005Ab initio potential-energy surface for the reaction Ca+HCl --> CaCl+HVerbockhaven, Gilles; Sanz, Cristina; Groenenboom, Gerrit C.; Roncero, Octavio ; Avoird, Ad van derartículo
21closedAccessaccesoRestringido.pdf.jpg2014First-principles simulations of vibrational states and spectra for H 5 + and D5 + clusters using multiconfiguration time-dependent Hartree approachValdés, Álvaro ; Prosmiti, Rita artículo
22openAccessMIHernandez.pdf.jpg2000Theoretical simulations of the He79Br2B, v=8←X, v″=0 excitation spectrum: Spectroscopic manifestation of a linear isomer?Hernández, Marta I. ; González-Lezana, Tomás  ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; Buchachenko, Alexei A.artículo
23openAccessAfull0001.pdf.jpg22-Jan-2015A full-configuration-interaction nuclear orbital approach and application for doped He clustersLara Castells, María Pilar de ; Aguirre, Néstor F. ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; Mitrushchenkov, Alexander O. artículo
24openAccessThe smallest proton-bound .pdf.jpg5-Aug-2019The smallest proton-bound dimer H+5 : Theoretical progressProsmiti, Rita ; Valdés, Álvaro artículo
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