Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Luis Serrano-Andrés"'
Publikováno v:
International Journal of Quantum Chemistry. 106:2564-2577
The accurate quantum chemical CASSCF and CASPT2 methods combined with a Monte Carlo procedure to mimic solvation effects have been used in the calculation of the spectroscopic properties of two tautomers of 2-aminopurine (2AP). Absorption and emissio
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 110:224-232
The vertical absorption spectra of phenanthrene and its radical cation have been studied theoretically by means of a multiconfigurational second-order perturbation approach. Singlet-singlet transition energies and oscillator strengths, and singlet-tr
Publikováno v:
Phys. Chem. Chem. Phys.. 5:5001-5009
Excitation energies, dipole moments, and transition properties for the lowest-lying 1(π, π*) and 1(n, π*) electronic states of two benzotriazole tautomers have been studied at the complete active space (CAS) SCF and multiconfigurational second-ord
Publikováno v:
The Journal of Physical Chemistry B. 105:9323-9330
We report on the vertical electronic excitation spectra of neutral polypeptides and their radical ions. Model systems including tri-, tetra-, and octamers in an α-helix and β-sheet alike conformation are studied by various computational methods. Th
Publikováno v:
The Journal of Physical Chemistry A. 104:4374-4382
The optical spectra of the cyclometalated complexes Pd,Pt(thpy)2, with thpy-, the deprotonated form of 2-(2-thienyl)pyridine, have been calculated using a multiconfigurational second-order perturba...
Publikováno v:
The Journal of Physical Chemistry A. 104:1608-1616
Ab initio results for the electronic spectra of 1-phenylpyrrole are presented. Vertical, emission, and nonvertical excitation energies have been computed using multiconfigurational second-order per...
Publikováno v:
The Journal of Physical Chemistry A. 103:9864-9871
A multiconfigurational second-order perturbation theory (CASPT2) study of the lowest lying states in the gas-phase electronic spectra of trans- and cis-urocanic acid is presented. Geometries of both isomers have been optimized at the MP2/6-31G(d) and
Publikováno v:
The Journal of Physical Chemistry A. 103:5468-5476
The electronically excited states of the two isomers 1,3- and 1,4-cyclohexadiene are examined by means of multiconfigurational second-order perturbation (CASPT2) theory with extended ANO-type basis...
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 463:201-210
The complete active space (CAS) SCF method in conjunction with the multiconfigurational second-order perturbation theory (CASPT2) has been applied to study the electronically excited states of basic organic compounds. As shown in the lecture with a n
Publikováno v:
The Journal of Physical Chemistry A. 103:1838-1845
The complete active space (CAS) SCF method and multiconfigurational second-order perturbation theory (CASPT2) have been used to study electronic spectra of the N(9)H and N(7)H tautomers of purine. The calculations include vertical excitation energies