Berta Fernández

发表

A high‐accuracy theoretical study of the CHnP Systems n = 1–3

Jesús R. Flores, Ringo Rey-Villaverde, Hubert Cybulski, 2013, J. Comput. Chem..

Dissecting the concave–convex π‐π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion‐corrected methods

Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, Berta Fernández, 2018, J. Comput. Chem..

Ground state benzene–argon intermolecular potential energy surface

Henrik Koch, Berta Fernández, H. Koch, 1999 .

Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

Thomas Bondo Pedersen, Henrik Koch, Berta Fernández, 2001 .

Molecular mechanics (MM2) and conformational analysis of compounds with NCO units. Parametrization of the force field and anomeric effect

Luis Carballeira, Miguel A. Ríos, Berta Fernández, 1990 .

Accurate calculation of the intensity dependence of the refractive index using polarized basis sets.

Berta Fernández, Angelika Baranowska-Łączkowska, Krzysztof Z Łączkowski, 2012, The Journal of chemical physics.

Dalton, a molecular electronic structure program, Release Dalton2011

Paweł Sałek, Elias Rudberg, Luca Frediani, 2011 .

New bases for the evaluation of interaction energies: An ab initio study of the CO–Ne van der Waals complex intermolecular potential and ro-vibrational spectrum

Berta Fernández, B. Fernández, Angelika Baranowska-Łączkowska, 2011, CP 2011.

New basis sets for the evaluation of interaction energies: an ab initio study of the He-He, Ne-Ne, Ar-Ar, He-Ne, He-Ar and Ne-Ar van der Waals complex internuclear potentials and ro-vibrational spectra.

Berta Fernández, B. Fernández, Silvia Bouzon Capelo, 2010, Physical chemistry chemical physics : PCCP.

Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study

Berta Fernández, A. J. Sadlej, B. Fernández, 2011 .

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

Dalton, a molecular electronic structure program

Paweł Sałek, Elias Rudberg, Trygve Helgaker, 2005 .

Accurate intermolecular ground state potential of the Ne-HCl van der Waals complex.

Berta Fernández, José Luis Cagide Fajín, Javier Lpez Cacheiro, 2004, The Journal of chemical physics.

Interaction-induced electric properties and cooperative effects in model systems.

Berta Fernández, Wojciech Bartkowiak, Dariusz Kedziera, 2010, Physical chemistry chemical physics : PCCP.

New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

Antonio Rizzo, Branislav Jansík, Berta Fernández, 2012 .