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The Dalton quantum chemistry program systemThe infrared spectrum of the He-C2D2 complex.He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces.Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum.Dissociation of a strong acid in neat solvents: diffusion is observed after reversible proton ejection inside the solvent shell.Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrum.The chlorobenzene-argon ground state intermolecular potential energy surface.Fluorobenzene-argon ground-state intermolecular potential energy surface.The benzene-argon ground-state intermolecular potential energy surface revisited.p-Difluorobenzene-argon ground state intermolecular potential energy surface.Fluorescence quenching of the N-methylquinolinium cation by pairs of water or alcohol molecules.Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods.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.Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.The infrared spectrum of the Ne-C2D2 complex.Accurate intermolecular ground state potential of the Ar-N2 van der Waals complexAccurate intermolecular ground state potential of the Ne–N2 van der Waals complexAccurate intermolecular ground-state potential-energy surfaces of the HCCH–He, Ne, and Ar van der Waals complexesThe CCSD(T) model with Cholesky decomposition of orbital energy denominatorsCoupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexesAb initio potential-energy surface and rovibrational states of the HCN–HCl complexComputational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complexStudy of the benzene⋅N2 intermolecular potential-energy surfaceTheoretical absorption spectrum of the Ar–CO van der Waals complexRovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potentialGauge invariant coupled cluster response theory using optimized nonorthogonal orbitalsThe helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamicsInfluence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol RadicalsNew Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in SolutionSmall and Efficient Basis Sets for the Evaluation of Accurate Interaction Energies: Aromatic Molecule–Argon Ground-State Intermolecular Potentials and Rovibrational StatesA high-accuracy theoretical study of the CHnP Systemsn = 1-3New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexesAb Initio Ground- and Excited-State Intermolecular Potential Energy Surfaces for the NO–Ne and NO–Ar van der Waals ComplexesAccurate calculation of the intensity dependence of the refractive index using polarized basis setsInteraction-induced electric properties and cooperative effects in model systemsThe CO–Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial coefficientsThe water-nitric oxide intermolecular potential-energy surface revisitedThe Fluorobenzene−Argon S1Excited-State Intermolecular Potential Energy SurfaceThep-Difluorobenzene−Argon S1Excited State Intermolecular Potential Energy Surface
P50
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P50
description
hulumtuese
@sq
researcher
@en
ricercatrice
@it
wetenschapper
@nl
հետազոտող
@hy
name
Berta Fernández
@ast
Berta Fernández
@en
Berta Fernández
@es
Berta Fernández
@nl
Berta Fernández
@sl
type
label
Berta Fernández
@ast
Berta Fernández
@en
Berta Fernández
@es
Berta Fernández
@nl
Berta Fernández
@sl
prefLabel
Berta Fernández
@ast
Berta Fernández
@en
Berta Fernández
@es
Berta Fernández
@nl
Berta Fernández
@sl
P1053
K-5927-2014
P106
P1153
7201505076
P21
P214
119149106291868492465
P31
P3829
P496
0000-0001-6686-6534
P734
P7859
lccn-n2003005567