Cirera J - Search Results

1

Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.

Gelpí JL, Kalko SG, Barril X, Cirera J, de La Cruz X, Luque FJ, Orozco M. Gelpí JL, et al. Among authors: cirera j. Proteins. 2001 Dec 1;45(4):428-37. doi: 10.1002/prot.1159. Proteins. 2001. PMID: 11746690

2

Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems.

Cirera J, Ruiz E. Cirera J, et al. J Phys Chem A. 2020 Jun 18;124(24):5053-5058. doi: 10.1021/acs.jpca.0c03758. Epub 2020 Jun 5. J Phys Chem A. 2020. PMID: 32449616

3

Minimal distortion pathways in polyhedral rearrangements.

Casanova D, Cirera J, Llunell M, Alemany P, Avnir D, Alvarez S. Casanova D, et al. Among authors: cirera j. J Am Chem Soc. 2004 Feb 18;126(6):1755-63. doi: 10.1021/ja036479n. J Am Chem Soc. 2004. PMID: 14871107

4

Shape and spin state in four-coordinate transition-metal complexes: the case of the d(6) configuration.

Cirera J, Ruiz E, Alvarez S. Cirera J, et al. Chemistry. 2006 Apr 3;12(11):3162-7. doi: 10.1002/chem.200501516. Chemistry. 2006. PMID: 16453356

5

Ferromagnetic coupling in trinuclear, partial cubane Cu(II) complexes with a micro(3)-OH core: magnetostructural correlations.

Sarkar B, Ray MS, Li YZ, Song Y, Figuerola A, Ruiz E, Cirera J, Cano J, Ghosh A. Sarkar B, et al. Among authors: cirera j. Chemistry. 2007;13(33):9297-309. doi: 10.1002/chem.200700628. Chemistry. 2007. PMID: 17763507

6

Can large magnetic anisotropy and high spin really coexist?

Ruiz E, Cirera J, Cano J, Alvarez S, Loose C, Kortus J. Ruiz E, et al. Among authors: cirera j. Chem Commun (Camb). 2008 Jan 7;(1):52-4. doi: 10.1039/b714715e. Chem Commun (Camb). 2008. PMID: 18399403

7

How to build molecules with large magnetic anisotropy.

Cirera J, Ruiz E, Alvarez S, Neese F, Kortus J. Cirera J, et al. Chemistry. 2009;15(16):4078-87. doi: 10.1002/chem.200801608. Chemistry. 2009. PMID: 19248077

8

Theoretical Modeling of the Ligand-Tuning Effect over the Transition Temperature in Four-Coordinated Fe(II) Molecules.

Cirera J, Ruiz E. Cirera J, et al. Inorg Chem. 2016 Feb 15;55(4):1657-63. doi: 10.1021/acs.inorgchem.5b02564. Epub 2016 Jan 29. Inorg Chem. 2016. PMID: 26824687

9

Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex.

Piñeiro-López L, Ortega-Villar N, Muñoz MC, Molnár G, Cirera J, Moreno-Esparza R, Ugalde-Saldívar VM, Bousseksou A, Ruiz E, Real JA. Piñeiro-López L, et al. Among authors: cirera j. Chemistry. 2016 Aug 26;22(36):12741-51. doi: 10.1002/chem.201601172. Epub 2016 Jul 15. Chemistry. 2016. PMID: 27416745

10

An Unprecedented Stimuli-Controlled Single-Crystal Reversible Phase Transition of a Metal-Organic Framework and Its Application to a Novel Method of Guest Encapsulation.

Tan F, López-Periago A, Light ME, Cirera J, Ruiz E, Borrás A, Teixidor F, Viñas C, Domingo C, Planas JG. Tan F, et al. Among authors: cirera j. Adv Mater. 2018 May 30:e1800726. doi: 10.1002/adma.201800726. Online ahead of print. Adv Mater. 2018. PMID: 29845666

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