Browsing by Author "Duran i Portas, Miquel"
orcId Duran i Portas, Miquel​ researcherId Duran i Portas, Miquel​ scopusId Duran i Portas, Miquel​ ​

Les funcions de base flotants en càlculs ab initio: Propietats estructurals, grau de flotació i el teorema del virial

A floating function, ab initio study of molecular and electrical properties of field-perturbed NaCl and KCI ION-PAIRS

Testing the applicability of density functional theory to zinc dihalides

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

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

The parent Diels-Alder cycloaddition reaction: a DFT study of the concerted and stepwise mechanism

Synthesis of 1-Alkoxy-1, 3-Dienes by means of transetherification

Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

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

Theorethical study on the ground and excited states of Chromyl Fluoride (CrO2F2)

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

Interaccions moleculars: correcció de l'error de superposició de base i propietat de les funcions flotants

Thesis open access ​

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The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

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

Basis set superposition error-counterpoise corrected potential energy surfaces: application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes

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 ​

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Effect of basis set superposition error on the electron density of molecular complexes

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Theoretical study of the second-order vibrational Stark effect