Articles

2020


13 – First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Abril C. Castro, David Balcells, Michal Repisky, Trygve Helgaker, Michele Cascella, Inorg. Chem., 2020, 59, 23, 17509-17518.

12 – Neutral Hexacoordinate Sn(IV) Halide Complexes with 4,4´-Dimethy-2,2’-bipyridine

Fátima Gómez-Alcocer, Abril C. Castro, J. Oscar C. Jimenez-Halla, Noe Saldaña-Piña, Murali V. Basavanag, J. Eduardo Báez-García, José Bonilla-Cruz, Jorge A López, Gerardo Gonzalez, Z. Anorg. Allg. Chem., 2020, 646, 1274-1280.

11 – Computational NMR Spectra of o-Benzyne and Stable Guests and their Hemicarceplexes

A. C. Castro, A. Romero-Rivera, S. Osuna, K. N. Houk, M. Swart, Chem. Eur. J., 2020, 26, 2626-2634.


2019


10 – Spontaneous trans‐Selective Transfer Hydrogenation of Apolar Boron–Boron Double Bonds

M. Dömling, M. Arrowsmith, U. Schmidt, L. Werner, A. C. Castro, J. O. C. Jiménez‐Halla, R. Bertermann, J. Müssig, D. Prieschl, H. Braunschweig, Angew. Chem. Int. Ed., 2019, 58, 9782-9786.

9 – Four-component relativistic 31P NMR calculations for trans-platinum(II) complexes: importance of the solvent and dynamics in spectral simulations

A. C. Castro,  H. Fliegl,  M. Cascella,  T. Helgaker,  M. Repisky, S. Komorovsky, M. A. Medrano, A. G. Quiroga, M. Swart, Dalton Trans.2019, 48, 8076-8083.


2017


8 – The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

A. C. Castro, M. Swart, C. Fonseca-Guerra, Phys. Chem. Chem. Phys., 2017,19, 13496-13502.


2016


7 – Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor

L. Liu, D. Moreno, E. Osorio, A. C. Castro, S. Pan, P. K. Chattaraj, T. Heine, G. Merino, RSC Adv., 2016,6, 27177-27182.


2014


6 – Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches

A. C. Castro, E. Osorio, J. L. Cabellos, E. Cerpa, E. Matito, M. Solá, M. Swart, G. Merino, Chem. Eur. J., 2014, 20, 4583-4590.

5 – Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes

P. Chakraborty, J. Adhikary, S. Samanta, D. Escudero, A. C. Castro, M. Swart, S. Ghosh, A. Bauzá, A. Frontera, E. Zangrando, D. Das, Cryst. Growth Des., 2014, 14 (8), 4111–4123.


2012


4 – CBe5E (E = Al, Ga, In, Tl): Planar Pentacoordinate Carbon in Heptaatomic Clusters

A. C. Castro, G. Martinez-Guajardo, T. Johnson, J. M. Ugalde, Y. Wu, J. M. Mercero, T. Heine, K. J. Donald, G. Merino, Phys. Chem. Chem. Phys., 2012,14, 14764-14768

3 – Chemical Bonding in Supermolecular Flowers

A. C. Castro, M. P. Johansson, G. Merino, M. Swart, Phys. Chem. Chem. Phys., 2012,14, 14905-14910

2 – Planar Tetracoordinate Carbon in CE42−(E= Al–Tl) Clusters

A. C. Castro, M. Audiffred, J. M. Mercero, J. M. Ugalde, M. A. Mendez- Rojas, G. Merino, Chem. Phys. Lett., 2012, 519-520, 29-33.


2010


1 – Scalar and Spin−Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122− Spherenes (E = Ge, Sn, Pb)

A. C. Castro, E. Osorio, O. Jiménez-Halla, E. Matito, W. Tiznado, G. Merino, J. Chem. Theory Comput., 2010, 6 (9), 2701–2705.