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51

cage vacancies: A density-functional study

Ribas-Ariño, Jordi, Novoa, Juan J.

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 403 KB

english, 2006

52

Elucidating the 2D Magnetic Topology of the ‘Metal-Radical’ TTTA⋅Cu(hfac) 2 System

Vela, Sergi, Sopena, Arturo, Ribas-Arino, Jordi, Novoa, Juan J., Deumal, Mercè

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 1.00 MB

english, 2014

53

Electronic Excitation Energies in Dimers between Radical Ions Presenting Long, Multicenter Bonding

Fumanal, Maria, Capdevila-Cortada, Marçal, Ribas-Arino, Jordi, Novoa, Juan J.

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 2.08 MB

english, 2015

54

Towards an accurate and computationally-efficient modelling of Fe( ii )-based spin crossover materials

Vela, Sergi, Fumanal, Maria, Ribas-Arino, Jordi, Robert, Vincent

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.87 MB

english, 2015

55

Nanomechanics of Bidentate Thiolate Ligands on Gold Surfaces

Zoloff Michoff, Martin E., Ribas-Arino, Jordi, Marx, Dominik

Journal:

Physical Review Letters

Year:

2015

Language:

english

File:

PDF, 3.66 MB

english, 2015

56

Dynamical effects on the magnetic properties of dithiazolyl bistable materials

Vela, Sergi, Deumal, Mercè, Shiga, Motoyuki, Novoa, Juan J., Ribas-Arino, Jordi

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 1.24 MB

english, 2015

57

Towards the tailored design of benzotriazinyl-based organic radicals displaying a spin transition

S. Vela, M. Fumanal, J. Ribas-ariño, J. J. Novoa

Year:

2015

Language:

english

File:

PDF, 915 KB

english, 2015

58

Unravelling the Key Driving Forces of the Spin Transition in π-Dimers of Spiro-biphenalenyl-Based Radicals

Fumanal, Maria, Mota, Fernando, Novoa, Juan J., Ribas-Arino, Jordi

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 2.37 MB

english, 2015

59

New coordination features; a bridging pyridine and the forced shortest non-covalent distance between two CO 32− species

Velasco, V., Aguilà, D., Barrios, L. A., Borilovic, I., Roubeau, O., Ribas-Ariño, J., Fumanal, M., Teat, S. J., Aromí, G.

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 1.07 MB

english, 2015

60

Giant-cell granuloma of the axis

González-Martínez, Emilio, Santamarta, David, Lomas-García, Jesús, Ibáñez-Plágaro, F. Javier, Fernández-Fernández, J. Javier, Ariño, Teresa Ribas, García-Cosamalón, José

Journal:

Journal of Neurosurgery Spine

Year:

2012

Language:

english

File:

PDF, 3.05 MB

english, 2012

61

Metástasis intramedular de adenocarcinoma gástrico: caso clínico y revisión de la literatura

Pérez-Suárez, Javier, Barrio-Fernández, Patricia, Ibáñez-Plágaro, Francisco Javier, Ribas-Ariño, Teresa, Calvo-Calleja, Pablo, Mostaza-Saavedra, Antonio Luis

Journal:

Year:

2015

File:

PDF, 1.32 MB

2015

62

Force-Induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution

Dopieralski, Przemyslaw, Ribas-Arino, Jordi, Anjukandi, Padmesh, Krupicka, Martin, Marx, Dominik

Journal:

Angewandte Chemie

Year:

2016

Language:

english

File:

PDF, 2.80 MB

english, 2016

63

Force-Induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution

Dopieralski, Przemyslaw, Ribas-Arino, Jordi, Anjukandi, Padmesh, Krupicka, Martin, Marx, Dominik

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 2.84 MB

english, 2016

64

On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds

Vela, Sergi, Fumanal, Maria, Ribas-Ariño, Jordi, Robert, Vincent

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 387 KB

english, 2016

65

Carbon Based Magnetism || The Mechanism of the Magnetic Interaction in Polymeric-C60 Fullerenes

Ribas-Ariño, J.

Year:

2006

Language:

english

File:

PDF, 1.48 MB

english, 2006

66

Formation of Long, Multicenter π-[TCNE] 22− Dimers in Solution: Solvation and Stability Assessed through Molecular Dynamics Simulations

Capdevila-Cortada, Marçal, Ribas-Arino, Jordi, Chaumont, Alain, Wipff, Georges, Novoa, Juan J.

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 1.37 MB

english, 2016

67

Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution

Dopieralski, Przemyslaw, Ribas–Arino, Jordi, Anjukandi, Padmesh, Krupicka, Martin, Marx, Dominik

Journal:

Nature Chemistry

Year:

2016

Language:

english

File:

PDF, 3.37 MB

english, 2016

68

The reaction mechanism of polyalcohol dehydration in hot pressurized water

Ruiz-Barragan, Sergi, Ribas Ariño, Jordi, Shiga, Motoyuki

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 4.07 MB

english, 2016

69

Bistability in Organic Magnetic Materials: A Comparative Study of the Key Differences between Hysteretic and Non-hysteretic Spin Transitions in Dithiazolyl Radicals

Vela, Sergi, Reardon, Michael B., Jakobsche, Charles E., Turnbull, Mark M., Ribas-Arino, Jordi, Novoa, Juan J.

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 2.46 MB

english, 2017

70

Lattice-Solvent Effects in the Spin-Crossover of an Fe(II)-Based Material. The Key Role of Intermolecular Interactions between Solvent Molecules

Fumanal, Maria, Jiménez-Grávalos, Fernando, Ribas-Arino, Jordi, Vela, Sergi

Journal:

Inorganic Chemistry

Year:

2017

Language:

english

File:

PDF, 1.14 MB

english, 2017

71

Ferromagnetic Exchange in Bichloride Bridged Cu(II) Chains: Magnetostructural Correlations between Ordered and Disordered Systems

Herringer, Susan N., Landee, Christopher P., Turnbull, Mark M., Ribas-Ariño, Jordi, Novoa, Juan J., Polson, Matthew, Wikaira, Jan L.

Journal:

Inorganic Chemistry

Year:

2017

Language:

english

File:

PDF, 2.80 MB

english, 2017

72

Molecules Designed to Contain Two Weakly Coupled Spins with a Photo-switchable Spacer

Uber, Jorge Salinas, Estrader, Marta, Garcia, Jordi, Lloyd-Williams, Paul, Sadurní, Anna, Dengler, Dominik, van Slageren, Joris, Chilton, Nicholas F., Roubeau, Olivier, Teat, Simon J., Ribas-Ariño, Jo

Journal:

Chemistry - A European Journal

Year:

2017

File:

PDF, 2.77 MB

2017

73

The Effect of Tensile Stress on the Conformational Free Energy Landscape of Disulfide Bonds

Anjukandi, Padmesh, Dopieralski, Przemyslaw, Ribas–Arino, Jordi, Marx, Dominik, Paci, Emanuele

Journal:

Year:

2014

Language:

english

File:

PDF, 868 KB

english, 2014

74

Magnetic Fingerprint of Dithiazolyl-Based Molecule Magnets

Deumal, Mercè, Francese, Tommaso, Ribas-Ariño, Jordi, Novoa, Juan J., de Graaf, Coen, Havenith, Remco W.A., Broer, Ria

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 982 KB

english, 2018

75

A First-Principles Analysis of the Magnetism of CuII Polynuclear Coordination Complexes: the Case of [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4•2.5H2O

Deumal, Mercè, Ribas-Ariño, Jordi, Robb, Michael, Ribas, Joan, Novoa, Juan

Journal:

Year:

2004

Language:

english

File:

PDF, 758 KB

english, 2004

76

Disclosing the Ligand- and Solvent-Induced Changes on the Spin Transition and Optical Properties of Fe(II)-Indazolylpyridine Complexes

Vela, Sergi, Gourlaouen, Christophe, Fumanal, Maria, Ribas-Arino, Jordi

Journal:

Magnetochemistry

Year:

2016

Language:

english

File:

PDF, 2.16 MB

english, 2016

77

Toward a theory of mechanochemistry: Simple models from the very beginnings

Quapp, Wolfgang, Bofill, Josep Maria, Ribas-Ariño, Jordi

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 6.81 MB

english, 2018

78

Understanding Competition of Polyalcohol Dehydration Reactions in Hot Water

Chang, Yong Lik, Sasaki, Takehiko, Ribas-Ariño, Jordi, Machida, Masahiko, Shiga, Motoyuki

Journal:

Journal of Physical Chemistry B

Year:

2019

File:

PDF, 14.49 MB

2019

79

Reorganization of intermolecular interactions in the polymorphic phase transition of a prototypical dithiazolyl-based bistable material

Francese, Tommaso, Mota, Fernando, Deumal, Mercè, Novoa, Juan J., Havenith, Remco W. A., Broer, Ria, Ribas-Ariño, Jordi

Journal:

Crystal Growth & Design

Year:

2019

Language:

english

File:

PDF, 1.22 MB

english, 2019

80

Selective Nanomechanics of Aromatic versus Aliphatic Thiolates on Gold Surfaces

Zoloff Michoff, Martin E., Ribas-Arino, Jordi, Marx, Dominik

Journal:

Physical Review Letters

Year:

2019

Language:

english

File:

PDF, 701 KB

english, 2019

81

Theoretical justification of stable ferromagnetism in ferroelectric BiFeO3 by first-principles

H'Mŏk, H'Linh, Martínez Aguilar, E., Antúnez García, J., Ribas Ariño, J., Mestres, L., Alemany, P., Galván, D.H., Siqueiros Beltrones, J.M., Raymond Herrera, O.

Journal:

Computational Materials Science

Year:

2019

File:

PDF, 3.78 MB

2019

82

Theoretical justification of stable ferromagnetism in ferroelectric BiFeO3 by first-principles

H'Mŏk, H'Linh, Martínez Aguilar, E., Antúnez García, J., Ribas Ariño, J., Mestres, L., Alemany, P., Galván, D.H., Siqueiros Beltrones, J.M., Raymond Herrera, O.

Journal:

Computational Materials Science

Year:

2019

Language:

english

File:

PDF, 3.78 MB

english, 2019

83

Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states

Bofill, Josep Maria, Ribas-Arino, Jordi, Valero, Rosendo, Albareda, Guillermo, Moreira, Ibério de P.R., Quapp, Wolfgang

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 2.32 MB

english, 2019

84

First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound

Martínez-Aguilar, E., Hmoˇk, H'Linh, Ribas Ariño, J., Siqueiros Beltrones, J.M.

Journal:

Computational Materials Science

Year:

2020

Language:

english

File:

PDF, 3.32 MB

english, 2020

85

First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound

Martínez-Aguilar, E., Hmoˇk, H'Linh, Ribas Ariño, J., Siqueiros Beltrones, J.M.

Journal:

Computational Materials Science

Year:

2020

File:

PDF, 3.32 MB

2020

86

Two different mechanisms of stabilization of regular Ï-stacks of radicals in switchable dithiazolyl-based materials

Francese, Tommaso, Vela, Sergi, Deumal, MercÃ¨, Mota, Fernando, Novoa, Juan J., Camellone, Matteo Farnesi, Fabris, Stefano, Havenith, Remco W. A., Broer, Ria, Ribas-Arino, Jordi

Journal:

Journal of Materials Chemistry C

Year:

2020

Language:

english

File:

PDF, 5.33 MB

english, 2020