Visualitzant Recerca per autor "Duran i Portas, Miquel"
orcId Duran i Portas, Miquel​ researcherId Duran i Portas, Miquel​ scopusId Duran i Portas, Miquel​ ​

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

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

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 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

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

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

Tesi 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

Tesi open access ​

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C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

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

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

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

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

One- and two-center energy components in the atoms in molecules theory

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

Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions

Tesi open access ​

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A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components