Electronic structure and spectral properties of aurones as visible range fluorescent probes: a DFT/TDDFT study

Fluorescent difluoroboron-curcumin analogs: An investigation of the electronic structures and photophysical properties

(2016) Sachin N. Margar et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Benchmarking Electronic Excitation Energies and Transitions in Peptide Radicals

(2015) František Tureček   JOURNAL OF PHYSICAL CHEMISTRY A

Reviewing the relevance of fluorescence in biological systems

(2015) M. Gabriela Lagorio et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye

(2015) Anna Amat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rational design of long-wavelength absorbing and emitting carbostyrils aided by time-dependent density functional calculations

(2015) Anne-Marie Kelterer et al.   Computational and Theoretical Chemistry

A DFT/TDDFT mission to probe push–pull vinyl coupled thiophene oligomers for optoelectronic applications

(2015) Duraikannu Gajalakshmi et al.   RSC Advances

An investigation on the key features of a D–π–A type novel chalcone derivative for opto-electronic applications

(2015) Mohd. Shkir et al.   RSC Advances

Synthesis, spectroscopic characterization, electronic and optical studies of (2Z)‐5,6‐dimethyl‐2‐[(4‐nitrophenyl)methylidene]‐2,3‐dihydro‐1‐benzofuran‐3‐one

(2015) Diwaker et al.   Journal of Computational Science

Aurones as histone deacetylase inhibitors: Identification of key features

(2014) Vincent Zwick et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis, Biological Evaluation, and Molecular Simulation of Chalcones and Aurones as Selective MAO-B Inhibitors

(2014) Nicole Morales-Camilo et al.   Chemical Biology & Drug Design

The Spectral-Structural Relationship of a Series of Oxyluciferin Derivatives

(2014) Xue Qin Ran et al.   CHEMPHYSCHEM

Excited State Geometries and Vertical Emission Energies of Solvated Dyes for DSSC: A PCM/TD-DFT Benchmark Study

(2014) Caterina Bernini et al.   Journal of Chemical Theory and Computation

Theoretical studies on charge transport and optical properties of tris(N-saclicylideneanilines)

(2014) R. Nithya et al.   RSC Advances

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach

(2013) Nicola De Mitri et al.   Journal of Chemical Theory and Computation

Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole

(2013) Mohamed K. Awad et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT

(2013) Éric Brémond et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Versatile Effects of Aurone Structure on Mushroom Tyrosinase Activity

(2012) Carole Dubois et al.   CHEMBIOCHEM

Energy transfer cassettes based on organic fluorophores: construction and applications in ratiometric sensing

(2012) Jiangli Fan et al.   CHEMICAL SOCIETY REVIEWS

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Vibrational and electronic absorption spectra of (Z)-2-(4-nitrobenzylidene)-1-benzofuran-3(2H)-one

(2012) A. Veeraiah et al.   JOURNAL OF MOLECULAR STRUCTURE

Absorption and Fluorescence Spectra of Heterocyclic Isomers from Long-Range-Corrected Density Functional Theory in Polarizable Continuum Approach

(2012) Andriy V. Kityk   JOURNAL OF PHYSICAL CHEMISTRY A

Conformations and Fluorescence of Encapsulated Stilbene

(2012) Demeter Tzeli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DFT/TDDFT Study on the Electronic Structure and Spectral Properties of Diphenyl Azafluoranthene Derivative

(2011) P. Ga̧siorski et al.   JOURNAL OF FLUORESCENCE

Aurones: Small Molecule Visible Range Fluorescent Probes Suitable for Biomacromolecules

(2011) Natasha Shanker et al.   JOURNAL OF FLUORESCENCE

Discovery of Naturally Occurring Aurones That Are Potent Allosteric Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase

(2011) Romain Haudecoeur et al.   JOURNAL OF MEDICINAL CHEMISTRY

Substituted Benzoxadiazoles as Fluorogenic Probes: A Computational Study of Absorption and Fluorescence

(2011) Alex Brown et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DFT/TDDFT study on the electronic structure and spectral properties in annulated analogue of phenyl heteroazulene derivative

(2011) P. Ga¸siorski et al.   MATERIALS CHEMISTRY AND PHYSICS

Electronic structures and spectra of quinoline chalcones: DFT and TDDFT-PCM investigation

(2011) Yunsheng Xue et al.   Computational and Theoretical Chemistry

Structure and electronic spectral property of coumarin–chalcone hybrids: A comparative study using conventional and long-range corrected hybrid functionals

(2011) Yunsheng Xue et al.   Computational and Theoretical Chemistry

Computational Chemistry Meets Cultural Heritage: Challenges and Perspectives

(2010) Simona Fantacci et al.   ACCOUNTS OF CHEMICAL RESEARCH

Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation

(2010) Denis Jacquemin et al.   CHEMICAL PHYSICS

Functionalized aurones as inducers of NAD(P)H:quinone oxidoreductase 1 that activate AhR/XRE and Nrf2/ARE signaling pathways: Synthesis, evaluation and SAR

(2010) Chong-Yew Lee et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A DFT study on the radical scavenging potential of selected natural 3′,4′-dihydroxy aurones

(2010) Nikolaos Nenadis et al.   FOOD RESEARCH INTERNATIONAL

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

A TDDFT Study of the Fluorescence Properties of Three Alkoxypyridylindolizine Derivatives

(2010) Pekka J. Aittala et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tautomerization and solvent effects on the absorption and emission properties of the Schiff baseN,N′-bis(salicylidene)-p-phenylenediamine – A TDDFT study

(2010) N. Santhanamoorthi et al.   MOLECULAR PHYSICS

Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal

(2010) Austin D. Dwyer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory

(2010) Ciro A. Guido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions: explicit solvent model

(2010) Andrzej Eilmes   THEORETICAL CHEMISTRY ACCOUNTS

Novel Radioiodinated Aurones as Probes for SPECT Imaging of β-Amyloid Plaques in the Brain

(2009) Yoshifumi Maya et al.   BIOCONJUGATE CHEMISTRY

Natural and synthetic 2′-hydroxy-chalcones and aurones: Synthesis, characterization and evaluation of the antioxidant and soybean lipoxygenase inhibitory activity

(2009) Anastasia Detsi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Absorption and fluorescence of arylmethylidenoxindoles and isoindigo

(2009) Stanislav Luňák Jr. et al.   DYES AND PIGMENTS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

The conformational, electronic and spectral properties of chalcones: A density functional theory study

(2009) Yunsheng Xue et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Absorption and Emission of the Apigenin and Luteolin Flavonoids: A TDDFT Investigation†

(2009) Anna Amat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-Dependent Density Functional Theory Study of the Electronic Excitation Spectra of Chlorophyllideaand Pheophorbideain Solvents

(2009) Zheng-wang Qu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Simulation of Optical Properties in Dyes

(2008) Denis Jacquemin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Design, synthesis and AChE inhibitory activity of indanone and aurone derivatives

(2008) Rong Sheng et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Dimethoxyaurones: Potent inhibitors of ABCG2 (breast cancer resistance protein)

(2008) Hong-May Sim et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

TD-DFT investigation on the electronic spectra of novel N-methylmaleimides linked with indolizine ring system

(2008) Yasuhiro Shigemitsu et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

A DFT Study on the Radical Scavenging Activity of Maritimetin and Related Aurones

(2008) Nikolaos Nenadis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation