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The Journal of Physical Chemistry B, ISSN 1520-6106, 07/2016, Volume 120, Issue 27, pp. 6730 - 6738
A recently synthesized Schiff base used as a probe for aluminum cations was studied with ab initio models. The primary reason for the lack of fluorescence in... 
TURN-ON | SALICYLIDENE ANILINE | ENERGY | MOLECULAR-CRYSTALS | CHEMISTRY, PHYSICAL | INTRAMOLECULAR PROTON-TRANSFER | MODEL | EMISSION | SENSORS | SOLVATION | EXCITED-STATES | Chemical Sciences
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2017, Volume 121, Issue 32, pp. 6122 - 6134
Using a large panel of theoretical approaches, namely, CC2, CCSD, CCSDR(3), CC3, ADC(2), ADC(3), CASPT2, time-dependent density functional theory (TD-DFT), and... 
Condensed Matter | Physics
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2018, Volume 57, Issue 17, pp. 4797 - 4801
Photoswitchable acid–base pairs, whose pKa values can be reversibly altered, are attractive molecular tools to control chemical and biological processes with... 
diarylethenes | acidity | photochromism | aromaticity | Force and energy | Potential energy | Protein kinase A | Photochromism | U.V. radiation | Modulation | Base pairs | Photochemicals | Protonation | Thermal stability | Biological activity
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2014, Volume 118, Issue 30, pp. 5652 - 5656
Aiming to assess the environmental effects on the dipole moments and polarizabilities of electronically excited-states, we have applied a combined Polarizable... 
CHEMISTRY, PHYSICAL | CONTINUUM MODEL | DIPOLE-MOMENTS | FUNCTIONALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MOLECULES | Density functionals | Usage | Chromophores | Research | Polarization (Light) | Optical properties | Chemical Sciences
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 38, pp. 25031 - 25038
We have studied, using ab initio tools, a series of recently prepared fluorescent julolidine derivatives, undergoing Excited State Intramolecular Proton... 
TURN-ON | ANO BASIS-SETS | BENCHMARKS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | SELECTIVE DETECTION | CHARGE-TRANSFER | 0-0 TRANSITIONS | FUNCTIONALS | TD-DFT | FLUORESCENT CHEMOSENSOR | Chemical Sciences
Journal Article
The journal of physical chemistry. B, 07/2016, Volume 120, Issue 27, p. 6730
A recently synthesized Schiff base used as a probe for aluminum cations was studied with ab initio models. The primary reason for the lack of fluorescence in... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2016, Volume 12, Issue 4, pp. 1919 - 1929
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2015, Volume 119, Issue 12, pp. 3112 - 3124
Journal Article
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2016, Volume 120, Issue 24, pp. 4116 - 4123
The unprecedented N-pyridin-2-yl substituted benzo­(thio)­amides were prepared and subsequently converted into the cyclic difluoroboranyl (BF2) derivatives.... 
BORON COMPLEXES | WATER-SOLUBLE BODIPY | INDUCED EMISSION | FACILE SYNTHESIS | FLUORESCENT BF2 COMPLEXES | AZA-BODIPY DYES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | NAPHTHYRIDINE-BF2 COMPLEXES | CHARGE-TRANSFER | EXCITED-STATES | Chemical Sciences
Journal Article
Chemical Science, ISSN 2041-6520, 2016, Volume 7, Issue 6, pp. 3763 - 3774
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 08/2010, Volume 110, Issue 9, pp. 1712 - 1728
Journal Article