Browsing by Author Novoa Vide, Juan J.

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Issue DateTitleAuthor(s)
4-Jun-1998An ab initio analytical potential energy surface for the O(3P) + CS(X1Σ+) → CO(X1Σ+) + S(3P) reaction useful for kinetic and dynamical studiesGonzález Pérez, Miguel; Hijazo, J.; Novoa Vide, Juan J.; Sayós Ortega, Ramón
1998An analytical representation of the ground potential energy surface (2A') of the H + Cl2 → HCl + Cl and Cl + HCl → HCl + Cl reactions, based on ab initio calculationsGonzález Pérez, Miguel; Hijazo, J.; Novoa Vide, Juan J.; Sayós Ortega, Ramón
15-Nov-1986Bases mínimas adaptadas al entorno molecularMota Valeri, Fernando
1-Mar-2017Bistability in organic magnetic materials: a comparative study of the key differences between hysteretic and non-hysteretic spin transitions in dithiazolyl radicalsVela Llausí, Sergi; Reardon, Michael B.; Jakobsche, Charles E.; Turnbull, Mark M.; Ribas Ariño, Jordi; Novoa Vide, Juan J.
10-Sep-2014Computational Modeling of Molecular Magnetic MaterialsVela Llausí, Sergi
21-Dec-2016Computational Study of the Mechanisms that Stabilize Organic Molecule‐Based MagnetsLafuente Hernández, Mª Pilar
25-Apr-2014Diradicals acting through diamagnetic phenylene vinylene bridges: Raman spectroscopy as a probe to characterize spin delocalizationRodríguez González, Sandra; Nieto-Ortega, Belén; González Cano, Rafael C.; Lloveras, Vega; Novoa Vide, Juan J.; Mota Valeri, Fernando; Vidal Gancedo, José; Rovira i Angulo, Concepció; Veciana, Jaume; Corro, Elena del; Taravillo, Mercedes; Baonza, Valentín G.; López Navarrete, Juan T.; Casado, Juan
22-Jan-2015Dynamical effects on the magnetic properties of dithiazolyl bistable materialsVela Llausí, Sergi; Deumal i Solé, Mercè; Shiga, Motoyuki; Novoa Vide, Juan J.; Ribas Ariño, Jordi
26-Apr-2004Enlace y estereoquímica en compuestos monovalentes de Cu, Ag y AuCarvajal Barba, M. Àngels
1-Jan-1996Estudi teòric d'interaccions intermoleculars en sistemes senzills i cristalls orgànics molecularsRovira i Virgili, Carme
3-Nov-1998Estudi teòric del magnetisme en cristalls moleculars: mecanismes d'interacció i empaquetamentDeumal i Solé, Mercè
15-Nov-2010Estudi Teòric mitjançant Mètodes "Bottom-Up" de la Interacció Magnètica en Sòlids MolecularsJornet Somoza, Joaquim
1-Jun-1981Estudio teórico de los sistemas moleculares CH5+, CH5 y CH5-. Energía y conformación geométrica de distintos estados estacionariosNovoa Vide, Juan J.
1-May-2017Ferromagnetice exchange in bichloride bridged Cu(II) chains: magnetostructural correlations between ordered and disordered systemsHerringer, Susan N.; Landee, Christopher P.; Turnbull, Mark M.; Ribas Ariño, Jordi; Novoa Vide, Juan J.; Polson, Matthew; Wikaira, Jan L.
2004A first-principles analysis of the magnetism of CuII polynuclear coordination complexes: the case of [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4·2.5H2ODeumal i Solé, Mercè; Ribas Ariño, Jordi; Robb, Michael A.; Ribas Gispert, Joan; Novoa Vide, Juan J.
2002First-principles study of the neutral molecular metal Ni(tmdt)2.Rovira i Virgili, Carme; Novoa Vide, Juan J.; Mozos Liz, José Luis de los; Ordejón, Pablo; Canadell, Enric, 1950-
1-Nov-2016Formation of long, multicenter pi-[TCNE](2)(2-) dimers in solution: solvation and stability assessed through molecular dynamics simulationsCapdevila i Cortada, Marçal; Ribas Ariño, Jordi; Chaumont, Alain; Wipff, Georges; Novoa Vide, Juan J.
1997High-Temperature magnetic ordering in a new organic magnetPalacio, Fernando; Antorrena, Guillermo; Castro, Miguel; Burriel, Ramón; Rawson, Jeremy; Smith, J. Nicholas B.; Bricklebank, Neil; Novoa Vide, Juan J.; Ritter, Clemens
15-Apr-2008La flexibilitat en els àcids nucleics: Un estudi de dinàmica molecularNoy Freixa, Agnès
11-Jul-2014Long, Multicenter Bonding Present in Radical-Radical Interactions: A Computational StudyCapdevila i Cortada, Marçal