Chemistry
Listando 18 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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8
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11
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Article
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
NATURE CHEMISTRY
1755-4330 (2017)
DOI /
10.1038/nchem.2632
Green accepted
Mentions
4
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0
Wikipedia
5
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0
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Article
An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis
Maria Bofill, Josep; Ribas-Arino, Jordi; Pablo Garcia, Sergio; Quapp, Wolfgang
JOURNAL OF CHEMICAL PHYSICS
0021-9606 (2017)
DOI /
10.1063/1.4994925
Green submitted, Green published
Mentions
18
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0
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1
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Article
Controlling pairing of pi-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain
Alcon, Isaac; Santiago, Raul; Ribas-Arino, Jordi; Deumal, Merce; Moreira, Iberio de P. R.; Bromley, Stefan T.
NATURE COMMUNICATIONS
(2021)
DOI /
10.1038/s41467-021-21885-y
Green published, Gold
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9
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0
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Article
2D Hexagonal Covalent Organic Radical Frameworks as Tunable Correlated Electron Systems
Santiago, Raul; Alcon, Isaac; Ribas-Arino, Jordi; Deumal, Merce; Moreira, Iberio de P. R.; Bromley, Stefan T.
ADVANCED FUNCTIONAL MATERIALS
1616-301X (2020)
DOI /
10.1002/adfm.202004584
Green accepted
Mentions
12
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0
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0
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Article
Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state
Vela, Sergi; Fumanal, Maria; Cirera, Jordi; Ribas-Arino, Jordi
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2020)
DOI /
10.1039/d0cp00162g
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4
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Article
Lattice-Solvent Effects in the Spin-Crossover of an Fe(II)-Based Material. The Key Role of Intermolecular Interactions between Solvent Molecules
Fumanal, Maria; Jimenez-Gravalos, Fernando; Ribas-Arino, Jordi; Vela, Sergi
INORGANIC CHEMISTRY
0020-1669 (2017)
DOI /
10.1021/acs.inorgchem.7b00017
Green accepted
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9
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0
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Article
Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methods
Vidal, Daniel; Cirera, Jordi; Ribas-Arino, Jordi
DALTON TRANSACTIONS
1477-9226 (2021)
DOI /
10.1039/d1dt03335b
Mentions
6
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0
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Article
Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States
Maria Bofill, Josep; Ribas-Arino, Jordi; Valero, Rosendo; Albareda, Guillermo; Moreira, Iberio de P. R.; Quapp, Wolfgang
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2019)
DOI /
10.1021/acs.jctc.8b01061
Green published, Hybrid, Green accepted
Mentions
5
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0
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Article
Barnes Update Applied in the Gauss-Newton Method: An Improved Algorithm to Locate Bond Breaking Points
Bofill, Josep Maria; Valero, Rosendo; Ribas-Arino, Jordi; Quapp, Wolfgang
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2021)
DOI /
10.1021/acs.jctc.0c00910
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3
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Article
The magnetic fingerprint of dithiazolyl-based molecule magnets
Francese, Tommaso; Ribas-Arino, Jordi; Novoa, Juan J.; Havenith, Remco W. A.; Broer, Ria; de Graaf, Coen; Deumal, Merce
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2018)
DOI /
10.1039/c8cp03173h
Gold other, Green accepted
Mentions
2
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0
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0
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Article
Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions
Kondo, Tomomi; Sasaki, Takehiko; Ruiz-Barragan, Sergi; Ribas-Arino, Jordi; Shiga, Motoyuki
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 (2020)
DOI /
10.1002/jcc.26443
Green accepted
Mentions
2
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0
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0
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Article
Molecules Designed to Contain Two Weakly Coupled Spins with a Photoswitchable Spacer
Salinas Uber, Jorge; Estrader, Marta; Garcia, Jordi; Lloyd-Williams, Paul; Sadurni, Anna; Dengler, Dominik; van Slageren, Joris; Chilton, Nicholas F.; Roubeau, Olivier; Teat, Simon J.; Ribas-Arino, Jordi; Aromi, Guillem
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2017)
DOI /
10.1002/chem.201702171
Bronze, Green submitted, Green accepted
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1
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Article
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.
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2017)
DOI /
10.1002/chem.201700021
Green accepted
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1
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Article
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-Arino, Jordi; Novoa, Juan J.; Polson, Matthew; Wikaira, Jan L.
INORGANIC CHEMISTRY
0020-1669 (2017)
DOI /
10.1021/acs.inorgchem.7b00535
Green accepted
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0
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0
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Article
Toward a theory of mechanochemistry: Simple models from the very beginnings
Quapp, Wolfgang; Bofill, Josep Maria; Ribas-Arino, Jordi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
0020-7608 (2018)
DOI /
10.1002/qua.25775
Green accepted
Mentions
2
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0
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Article
Origin of Bistability in the Butyl-Substituted Spirobiphenalenyl-Based Neutral Radical Material
Fumanal, Maria; Novoa, Juan J.; Ribas-Arino, Jordi
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2017)
DOI /
10.1002/chem.201700946
Green accepted
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1
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Article
Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material
Francese, Tommaso; Mota, Fernando; Deumal, Merce; Novoa, Juan J.; Havenith, Remco W. A.; Broer, Ria; Ribas-Arino, Jordi
CRYSTAL GROWTH & DESIGN
1528-7483 (2019)
DOI /
10.1021/acs.cgd.9b00030
Green submitted
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1
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Article
Understanding Competition of Polyalcohol Dehydration Reactions in Hot Water
Chang, Yong Lik; Sasaki, Takehiko; Ribas-Arino, Jordi; Machida, Masahiko; Shiga, Motoyuki
JOURNAL OF PHYSICAL CHEMISTRY B
1520-6106 (2019)
DOI /
10.1021/acs.jpcb.8b11615
Green accepted
