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Journal of Computational Chemistry, ISSN 0192-8651, 09/2018, Volume 39, Issue 25, pp. 2103 - 2109
The geometrical structures, electron leading configurations, and relative energies of the low‐lying states of VGe n−/0 (n = 5–7) clusters have been... 
photoelectron spectroscopy | spin state energetics | VGe n−/0 (n = 5–7) clusters | CASSCF/CASPT2 | electronic structure | density functional theory
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2015, Volume 36, Issue 32, pp. 2374 - 2380
Excited‐state intramolecular proton transfer (ESIPT) of four imidazole derivatives, 2‐(2′‐hydroxyphenyl)imidazole (HPI), 2‐(2′‐hydroxyphenyl)benzimidazole... 
ab initio calculations | excited‐state intramolecular proton transfer | CASSCF/CASPT2 | substitution effect | excited-state intramolecular proton transfer | Protons | Analysis
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 04/2019, Volume 721, pp. 111 - 116
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2013, Volume 111, Issue 9-11, pp. 1308 - 1315
An intriguing absorption peak around ∼270 nm (4.59 eV) has been recurrently recorded in aqueous solutions of salts, sugars, amino acids, in the free-solute... 
excited states | fluorescence spectra | structured water | π-stacked water | theoretical spectroscopy | CASSCF/CASPT2 | absorption spectra
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2018, Volume 39, Issue 25, pp. 2103 - 2109
Journal Article
Molecules, ISSN 1420-3049, 2019, Volume 24, Issue 6, p. 1088
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 2/2016, Volume 135, Issue 2, pp. 1 - 15
Understanding the complex events that take place in nucleic acids upon UV light exposure constitutes a key step in the comprehension of life evolution, as well... 
Hydrogen transfer | Quantum chemistry | Atomic/Molecular Structure and Spectra | Excited states | CASSCF/CASPT2 | UV light | Theoretical and Computational Chemistry | Chemistry | Cyclobutane cytosine dimer | Physical Chemistry | Inorganic Chemistry | DNA tautomerisation | Organic Chemistry
Journal Article
MATERIALS, ISSN 1996-1944, 12/2017, Volume 10, Issue 12, p. 1342
Azo compounds are organic photochromic systems that have the possibility of switching between cis and trans isomers under irradiation. The different... 
ROTATION | reaction mechanism | photochromism | CASPT2 | MATERIALS SCIENCE, MULTIDISCIPLINARY | phenylazopyridine | AZOBENZENE | ISOMERIZATION | photoisomerization | INVERSION | CASSCF | CASSCF/CASPT2
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 5/2016, Volume 135, Issue 5, pp. 1 - 18
Accurate ab initio modeling of spectroscopic signals in nonlinear electronic spectra, such as bidimensional (2D) spectra, requires the computation of the... 
DNA/RNA | Quantum chemistry | Atomic/Molecular Structure and Spectra | Electronic excited states | CASSCF/CASPT2 | Nonlinear spectroscopy | Photophysics | Theoretical and Computational Chemistry | Chemistry | Pyrimidines | Physical Chemistry | 2DES | Inorganic Chemistry | Organic Chemistry | Analysis | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 08/2019, Volume 119, Issue 16, p. n/a
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 10/2017, Volume 23, Issue 10, pp. 1 - 13
In this work, the low-lying states of several isomers of ScSi n −/0 (n = 4–6) were investigated with the B3LYP functional and CASPT2 method. The ground states... 
Theoretical and Computational Chemistry | Chemistry | DFT | ScSi n −/0 ( n  = 4–6) clusters | Characterization and Evaluation of Materials | Molecular Medicine | CASSCF/CASPT2 | Photoelectron spectroscopy | Computer Applications in Chemistry | Computer Appl. in Life Sciences
Journal Article
THEORETICAL CHEMISTRY ACCOUNTS, ISSN 1432-881X, 01/2016, Volume 135, Issue 2
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 10/2017, Volume 23, Issue 10
Journal Article
Chemical Physics, ISSN 0301-0104, 01/2016, Volume 464, pp. 26 - 39
Electronically nonadiabatic decomposition pathways of guanidium triazolate are explored theoretically. Nonadiabatically coupled potential energy surfaces are... 
Energetic salts | Computational chemistry | Electronically excited states | Conical intersections | Electronically nonadiabatic decomposition | CASSCF, CASPT2, CASMP2 calculations | Nitrogen | Density functionals | Analysis | Force and energy
Journal Article