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The Journal of Chemical Physics, ISSN 0021-9606, 02/2016, Volume 144, Issue 8, p. 084304
We determined the changes of the geometries of 2- and 3-tolunitrile upon excitation to the lowest excited singlet states from Franck-Condon fits of the... 
VIBRONIC TRANSITIONS | DYNAMICAL SYMMETRY | POLYATOMIC-MOLECULES | O-TOLUNITRILE | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | Emission spectra | Rotational spectra | Fluorescence | Excitation | Electron distribution | Phase transitions | Electronic spectra
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 4/2013, Volume 15, Issue 18, pp. 668 - 6622
We review several methods for the calculation of vibrational spectra from ab initio molecular dynamics (AIMD) simulations and we present a new implementation... 
WANNIER FUNCTIONS | ROOM-TEMPERATURE | SCALING FACTORS | VIBRONIC STRUCTURE | DENSITY-FUNCTIONAL CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | INFRARED-SPECTROSCOPY | ANHARMONIC FREQUENCIES | LIQUID-WATER | PROTON-TRANSFER
Journal Article
FARADAY DISCUSSIONS, ISSN 1359-6640, 07/2019, Volume 217, pp. 256 - 275
Flavin compounds are frequently used by nature in photochemical processes because of their unique optical properties which can be strongly modulated by the... 
FLAVOQUINONE-METAL COMPLEXES | RIBOFLAVIN | FLUORESCENCE | GAS-PHASE | PHOTOPHYSICS | CHEMISTRY, PHYSICAL | ABSORPTION | LUMIFLAVIN | IRMPD SPECTROSCOPY | EXCITED-STATES | PROTONATION | Photoelectron Spectroscopy | Ions - chemistry | Quantum Theory | Alkalies - chemistry | Flavins - chemistry | Optical Phenomena | Photochemical Processes
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2014, Volume 10, Issue 12, pp. 5549 - 5566
We address the performance of the vertical and adiabatic Franck–Condon (VFC/AFC) approaches combined with time-independent or time-dependent (TI/TD) formalisms... 
CIRCULAR-DICHROISM SPECTRA | VIBRONIC STRUCTURE | DENSITY-FUNCTIONAL CALCULATIONS | AB-INITIO | ELECTRONIC-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RESONANCE RAMAN-SPECTRA | BASIS-SET | INCLUDING DUSCHINSKY | LARGE MOLECULES | EXCITED-STATES
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2016, Volume 120, Issue 2, pp. 233 - 240
We employ low-temperature single-molecule photoluminescence spectroscopy on a π-conjugated ladder-type (p-phenylene) dimer and the corresponding polymer... 
VIBRONIC EXCITATION | RAMAN-SPECTRA | MEH-PPV | RELAXATION PROCESSES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGY-TRANSFER | LINE-SHAPES | CHAINS | MOLECULE SPECTROSCOPY | EMISSION | SITE-SELECTIVE FLUORESCENCE | Usage | Chemical properties | Research | Polymers | Spectrum analysis | Styrene
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 08/2019, Volume 123, Issue 33, pp. 7228 - 7236
Electronic spectra of mass-selected HC4H+-Ar-n (n = 1-3) and HC4H+-(N-2)(n) (n = 1-2) complexes are measured over the 290-530 nm range using resonance enhanced... 
TITANS ATMOSPHERE | RENNER-TELLER | NEON | SPECTROSCOPY | ACETYLENE | VIBRONIC LEVELS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RADICAL CATIONS | CHEMISTRY, PHYSICAL | ABSORPTION-SPECTRA | EMISSION-SPECTRUM | C-4(-)
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2007, Volume 126, Issue 8, pp. 084509 - 084509-13
The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky [ Acta Physicochim.... 
POLARIZABLE CONTINUUM MODEL | POLYATOMIC-MOLECULES | TEMPERATURES | VIBRONIC STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | PRINCIPLE | TRANSITIONS | SOLVATION | ELECTRONIC-ABSORPTION-SPECTRA
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 04/2019, Volume 123, Issue 14, pp. 3160 - 3169
The UV-vis absorption and emission spectra of halogenated tetraazaperopyrenes (TAPPs) have been investigated employing second-order approximate coupled cluster... 
AUXILIARY BASIS-SETS | CC2 | DENSITY-FUNCTIONAL METHODS | VIBRONIC STRUCTURE | SEMICONDUCTORS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | OPTIMIZATION | ABSORPTION | TRANSITIONS | EXCITED-STATES
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 03/2018, Volume 57, Issue 12, pp. 3108 - 3112
Journal Article