Browsing by Author "Luis Luis, Josep Maria"
orcId Luis Luis, Josep Maria​ researcherId Luis Luis, Josep Maria​ scopusId Luis Luis, Josep Maria​ ​

Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

Desenvolupament, implementació i aplicació de nova metodologia pel càlcul de la contribució vibracional a les propietats elèctriques: contribucions de relaxació nuclear i curvatura

Thesis open access ​

​

Theoretical study of the second-order vibrational Stark effect

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates

Efficient treatment of the effect of vibrations on Electrical, Magnetic, and Spectroscopic Properties

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Vibration and two-photon absorption

Relations among several nuclear and electronic density functional reactivity indexes

Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally Symmetric Vibrations and the Pseudo Jahn-Teller Effect

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

A different approach for calculating Franck-Condon factors including anharmonicity

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Desenvolupament, implementació i aplicació de noves metodologies per a l'estudi de la reactivitat química i de les propietats òptiques no lineals

Thesis open access ​

​

Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene