List of works - Berta Fernández

A high-accuracy theoretical study of the CHnP Systemsn = 1-3

scientific article published on 26 June 2013

Ab Initio Ground- and Excited-State Intermolecular Potential Energy Surfaces for the NO–Ne and NO–Ar van der Waals Complexes ⬇️

scientific article published on June 29, 2012

Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum.

scientific article published in August 2012

Ab initio potential-energy surface and rovibrational states of the HCN–HCl complex

scientific article published on 01 May 2006

Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

scientific article published on 26 April 2018

Accurate calculation of optically induced birefringences in chiral systems using efficient polarized basis sets

scientific article published on 01 December 2018

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

scientific article published on January 14, 2012

Accurate intermolecular ground state potential of the Ar-N2 van der Waals complex

scientific article published on 01 December 2004

Accurate intermolecular ground state potential of the He–HCl van der Waals complex

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

scientific article published on 01 September 2004

Accurate intermolecular ground state potential of the Ne–N2 van der Waals complex

Accurate intermolecular ground-state potential-energy surfaces of the HCCH–He, Ne, and Ar van der Waals complexes

article

Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrum.

scientific article published on 31 October 2013

Benzene–argon triplet intermolecular potential energy surface

Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex

Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes

Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon

Decoding the ECD Spectra of Poly(phenylacetylene)s: Structural Significance

scientific article published on 13 March 2019

Density dependence of electric properties of binary mixtures of inert gases

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

scientific article published on 26 October 2017

Dissociation of a strong acid in neat solvents: diffusion is observed after reversible proton ejection inside the solvent shell.

scientific article published on 30 October 2013

Fluorescence quenching of the N-methylquinolinium cation by pairs of water or alcohol molecules

scientific article

Fluorobenzene-argon ground-state intermolecular potential energy surface

scientific article

Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

scientific article

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

scientific article published on 21 May 2018

Interaction-induced electric properties and cooperative effects in model systems

scientific article published on 30 November 2009

New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

scientific article published on 23 August 2021

New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution

scientific article published on 07 June 2018

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 ⬇️

scientific article published on September 27, 2010

New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

scientific article published on 20 September 2012

Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra.

scientific article published on 6 February 2018

Rotational structure of small 4He clusters seeded with HF, HCl, and HBr molecules

scientific article published on 11 October 2007

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

Small and Efficient Basis Sets for the Evaluation of Accurate Interaction Energies: Aromatic Molecule–Argon Ground-State Intermolecular Potentials and Rovibrational States

scientific article published on 27 October 2014

Study of the benzene⋅N2 intermolecular potential-energy surface

Synthesis, antimicrobial evaluation and theoretical prediction of NMR chemical shifts of thiazole and selenazole derivatives with high antifungal activity against Candida spp

Systematic Analysis of the Role of Substituents in Oxiranes, Oxetanes, and Oxathietanes Chemical Shifts

scientific article published on 4 March 2021

The CCSD(T) model with Cholesky decomposition of orbital energy denominators

The CO–Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial coefficients

scientific article published on 20 August 2009

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The Fluorobenzene−Argon S1Excited-State Intermolecular Potential Energy Surface

scientific article published on 21 July 2007

The Role of Substituents in Optical Rotation of Oxiranes, Oxetanes, and Oxathietanes

scientific article published on 27 March 2019

The benzene-argon ground-state intermolecular potential energy surface revisited

scientific article

The chlorobenzene-argon ground state intermolecular potential energy surface

scientific article

The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

scholarly article by Thomas Bondo Pedersen et al published 8 November 2001 in Journal of Chemical Physics

The infrared spectrum of the He-C2D2 complex.

scientific article published on February 2015

The infrared spectrum of the Ne-C2D2 complex

scientific article published in November 2015

The water-nitric oxide intermolecular potential-energy surface revisited

scientific article published on 01 March 2009

Theoretical absorption spectrum of the Ar–CO van der Waals complex

Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles

Theoretical evaluation of NMR shifts in polycyclic aromatic hydrocarbons

Thep-Difluorobenzene−Argon S1Excited State Intermolecular Potential Energy Surface

scientific article published on 01 December 2006

p-Difluorobenzene-argon ground state intermolecular potential energy surface

scientific article

List of works by Berta Fernández

A high-accuracy theoretical study of the CHnP Systemsn = 1-3

Ab Initio Ground- and Excited-State Intermolecular Potential Energy Surfaces for the NO–Ne and NO–Ar van der Waals Complexes ⬇️

Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum.

Ab initio potential-energy surface and rovibrational states of the HCN–HCl complex

Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

Accurate calculation of optically induced birefringences in chiral systems using efficient polarized basis sets

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

Accurate intermolecular ground state potential of the Ar-N2 van der Waals complex

Accurate intermolecular ground state potential of the He–HCl van der Waals complex

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

Accurate intermolecular ground state potential of the Ne–N2 van der Waals complex

Accurate intermolecular ground-state potential-energy surfaces of the HCCH–He, Ne, and Ar van der Waals complexes

Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrum.

Benzene–argon triplet intermolecular potential energy surface

Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex

Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes

Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon

Decoding the ECD Spectra of Poly(phenylacetylene)s: Structural Significance

Density dependence of electric properties of binary mixtures of inert gases

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

Dissociation of a strong acid in neat solvents: diffusion is observed after reversible proton ejection inside the solvent shell.

Fluorescence quenching of the N-methylquinolinium cation by pairs of water or alcohol molecules

Fluorobenzene-argon ground-state intermolecular potential energy surface

Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

Interaction-induced electric properties and cooperative effects in model systems

New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution

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 ⬇️

New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra.

Rotational structure of small 4He clusters seeded with HF, HCl, and HBr molecules

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

Small and Efficient Basis Sets for the Evaluation of Accurate Interaction Energies: Aromatic Molecule–Argon Ground-State Intermolecular Potentials and Rovibrational States

Study of the benzene⋅N2 intermolecular potential-energy surface

Synthesis, antimicrobial evaluation and theoretical prediction of NMR chemical shifts of thiazole and selenazole derivatives with high antifungal activity against Candida spp

Systematic Analysis of the Role of Substituents in Oxiranes, Oxetanes, and Oxathietanes Chemical Shifts

The CCSD(T) model with Cholesky decomposition of orbital energy denominators

The CO–Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial coefficients

The Dalton quantum chemistry program system

The Fluorobenzene−Argon S1Excited-State Intermolecular Potential Energy Surface

The Role of Substituents in Optical Rotation of Oxiranes, Oxetanes, and Oxathietanes

The benzene-argon ground-state intermolecular potential energy surface revisited

The chlorobenzene-argon ground state intermolecular potential energy surface

The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

The infrared spectrum of the He-C2D2 complex.

The infrared spectrum of the Ne-C2D2 complex

The water-nitric oxide intermolecular potential-energy surface revisited

Theoretical absorption spectrum of the Ar–CO van der Waals complex

Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles

Theoretical evaluation of NMR shifts in polycyclic aromatic hydrocarbons

Thep-Difluorobenzene−Argon S1Excited State Intermolecular Potential Energy Surface

p-Difluorobenzene-argon ground state intermolecular potential energy surface