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Tetrahedron, ISSN 0040-4020, 08/2019, Volume 75, Issue 34, p. 130466
The most red-shifted hemithioindigo photoswitches have been identified through systematic introduction of aryl units to a parent pyrrole hemithioindigo... 
Hemithioindigo | Photoswitch | TD-DFT
Journal Article
Chemical Geology, ISSN 0009-2541, 10/2019, Volume 524, pp. 77 - 87
Journal Article
Journal of Photochemistry and Photobiology A: Chemistry, ISSN 1010-6030, 10/2019, p. 112133
Journal Article
Physics and Chemistry of Liquids, ISSN 0031-9104, 2019, pp. 1 - 12
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 01/2018, Volume 188, pp. 141 - 148
Using time-dependent density functional theory in conjunction with B3LYP functional and LANL2DZ/6-31+g(d,p) basis sets, static and pre-resonance Raman spectra... 
Raman | Enhancement factor | SERS | TD-DFT | Complex
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 03/2017, Volume 174, pp. 7 - 16
The effects of type and position of π-linker in carbazole-carbazole based dyes on their performance in dye-sensitized solar cells (DSSCs) were investigated by... 
Thienothiophene | Carbazole | Benzothiadizole | DSSC | TD-DFT
Journal Article
TETRAHEDRON, ISSN 0040-4020, 08/2019, Volume 75, Issue 34
The most red-shifted hemithioindigo photoswitches have been identified through systematic introduction of aryl units to a parent pyrrole hemithioindigo... 
Hemithioindigo | PHOTOISOMERIZATION | Photoswitch | LIGHT | PHOTOCHROMISM | CHEMISTRY, ORGANIC | TD-DFT
Journal Article
Journal of Organic Chemistry, ISSN 0022-3263, 10/2018, Volume 83, Issue 20, pp. 12945 - 12950
A simple, straightforward [2+1] condensation of 5,6-diaryldipyrroethene dicarbinols with pyrrole under mild acid-catalyzed conditions resulted in the formation... 
PHOTOSTABILITY | CHEMISTRY, ORGANIC | SUBPORPHYRINS | AB-INITIO | COMPLEXES | TD-DFT
Journal Article
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 2013, Volume 115, pp. 866 - 875
The dibromobenzenes (1,2-, 1,3- and 1,4-Br C H ) have been studied by theoretical methods. The structures of these species are optimized and the structural... 
Dibromobenzene | DFT | TD-DFT
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 01/2020, Volume 225, p. 117522
Novel three colorimetric anion receptors R1, R2 and R3 have been designed and synthesized via condensation reaction and characterized using IR, MS, and NMR... 
Fluoride | Test strip | Acetate | Arsenite colorimetric chemosensor | TD-DFT
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 07/2018, Volume 51, Issue 7, pp. 1681 - 1690
As one of the most fundamental processes, excited-state proton transfer (ESPT) plays a major role in both chemical and biological systems. In the past several... 
GREEN FLUORESCENT PROTEIN | CHEMOSENSOR | ELECTRON-TRANSFER | SALICYLIDENE METHYLAMINE | TRANSFER ESIPT | SCHIFF-BASES | SENSING MECHANISM | CHEMISTRY, MULTIDISCIPLINARY | TD-DFT | AQUEOUS-SOLUTION | FLUORIDE
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2020, Volume 1200, p. 127056
The electronic structure of (2-mercapto-6-phenylpyridine-3-carbonitrile) and its some derivatives have been studied both theoretically and experimentally. The... 
NLO | MD simulations | Diffusion coefficient | 6-Phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile | TD-DFT
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2020, Volume 1199, p. 126996
A dinuclear doubly bridged copper(II) complex [Cu L ] where L represents N, N′-bis(3-ethoxysalicylidene)-4-methyl-1,3-phenylenediamine has been synthesised.... 
Schiff base | Copper complex | DFT/TD–DFT | Photoluminescence | Crystal structure
Journal Article
Sensors & Actuators: B. Chemical, ISSN 0925-4005, 07/2018, Volume 264, pp. 404 - 409
We present an efficient carbon quantum dots (CQDs)-modified silver nanoparticles (AgNPs) (CQDs-AgNPs) as turn-on fluorescence nanoprobe for monitoring hydrogen... 
Hydrogen sulfide | DFT/TD-DFT | Carbon quantum dots | Fluorescence detection
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 12/2019, Volume 1198, p. 126890
Charge transfer complex (CTC) formed between (S, S)-bis-N, N-sulfonyl bis- -phenylalanine dimethylester as donor and 2,3-dichloro-5,6-dicyano- -benzoquinone... 
DDQ | NBO | CTC | Sulfonamides | DFT/CAM-B3LYP | TD-DFT
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 12/2019, Volume 1198, p. 126873
Four chalcone structures based on cyclohexanone cores were presented. The structures of bis-benzylidenecyclohexanone analogs were elucidated using... 
Hirshfeld | Chalcone | Bis-benzylidenecyclohexanone | Conformational analysis | TD-DFT
Journal Article
Progress in Organic Coatings, ISSN 0300-9440, 10/2019, Volume 135, pp. 168 - 175
Various UV absorbers have been used to improve weatherability, especially, triazole and triazine types, which are highly resistant to UV–vis, are mainly used... 
UV-absorber | UV–vis | Solvation free energy | Solvatochromism | TD-DFT
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 01/2015, Volume 119, Issue 4, pp. 681 - 688
The excited state intramolecular proton transfer (ESIPT) mechanisms of 1,8-dihydroxydibenzo[a,h]phenazine (DHBP) in toluene solvent have been investigated... 
ESIPT REACTION | DENSITY | FLUORESCENCE | PEROXYNITRITE | PERFORMANCE | AB-INITIO | RAMAN-SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | ABSORPTION | TD-DFT
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2012, Volume 14, Issue 16, pp. 5383 - 5388
We investigate the efficiency of several partial atomic charge models (Mulliken, Hirshfeld, Bader, Natural, Merz-Kollman and ChelpG) for investigating the... 
SENSITIZED SOLAR-CELLS | DYES | OPEN-CIRCUIT VOLTAGE | VISIBLE ABSORPTION-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | LARGE MOLECULES | TD-DFT | EXCITED-STATES
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2016, Volume 37, Issue 24, pp. 2181 - 2192
Density functional theory (DFT) and time‐dependent DFT calculations are presented for the dicopper thiolate complex Cu 2 (NGuaS) 2 Cl 2... 
CDA | site | DFT | TD‐DFT | copper thiolate complexes | TD-DFT
Journal Article
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