Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach

Textile materials with a pH‐sensitive function

(2011) Lien Van der Schueren et al.   International Journal of Clothing Science and Technology

Absorption spectra of azobenzenes simulated with time-dependent density functional theory

(2011) Denis Jacquemin et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

DFT, FT-IR, FT-Raman and NMR studies of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles

(2011) Selin Kınalı et al.   JOURNAL OF MOLECULAR STRUCTURE

Experimental and ab initio DFT calculated Raman spectrum of Sudan I, a red dye

(2011) Andreas J. Kunov-Kruse et al.   JOURNAL OF RAMAN SPECTROSCOPY

Poly(ethylene oxide)–silica hybrids entrapping sensitive dyes for biomedical optical pH sensors: Molecular dynamics and optical response

(2011) Paola Fabbri et al.   OPTICAL MATERIALS

Photoinduced pH drops in water

(2011) Matthieu Emond et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Full-range optical pH sensor based on imaging techniques

(2010) S. Capel-Cuevas et al.   ANALYTICA CHIMICA ACTA

Spectral characterisation and computational studies of some novel phenylazoindol-2-one dyes

(2010) Zeynel Seferoğlu et al.   COLORATION TECHNOLOGY

Textile applications of photochromic dyes. Part 1: establishment of a methodology for evaluation of photochromic textiles using traditional colour measurement instrumentation

(2010) Anna F Little et al.   COLORATION TECHNOLOGY

The development of polyamide 6.6 nanofibres with a pH-sensitive function by electrospinning

(2010) Lien Van der Schueren et al.   EUROPEAN POLYMER JOURNAL

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme 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

Comment on the Correct Use of Continuum Solvent Models

(2010) Junming Ho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Importance of Dynamics in Electron Excitation and Transfer of Organic Dyes

(2010) Laura L. Walkup et al.   Journal of Physical Chemistry C

Role of the Charge-Transfer State in the Electronic Absorption of Protonated Hydrocarbon Molecules

(2010) Ivan Alata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Order in a Chromonic Liquid Crystal: A Molecular Simulation Study of the Anionic Azo Dye Sunset Yellow

(2010) Fatima Chami et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Emerging applications of stimuli-responsive polymer materials

(2010) Martien A. Cohen Stuart et al.   NATURE MATERIALS

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

(2010) Ivano Tavernelli et al.   PHYSICAL REVIEW A

Development of pH-sensitive indicator dyes for the preparation of micro-patterned optical sensor layers

(2010) S. Trupp et al.   SENSORS AND ACTUATORS B-CHEMICAL

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Spectroscopic and Theoretical Study of the “Azo”-Dye E124 in Condensate Phase: Evidence of a Dominant Hydrazo Form

(2009) Mariana R. Almeida et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Future perspectives and recent advances in stimuli-responsive materials

(2009) Debashish Roy et al.   PROGRESS IN POLYMER SCIENCE

Spectroscopic investigations and ab initio computations of the dye Chromotrope 2R

(2009) M. Snehalatha et al.   SOLID STATE SCIENCES

The Use of pH-indicator Dyes for pH-sensitive Textile Materials

(2009) L. Van der Schueren et al.   TEXTILE RESEARCH JOURNAL

Insight into the Solvation and Isomerization of 3-Halo-1-azaallylic Anions from Ab Initio Metadynamics Calculations and NMR Experiments

(2008) Reinout Declerck et al.   CHEMISTRY-A EUROPEAN JOURNAL

MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations

(2008) Toon Verstraelen et al.   Journal of Chemical Information and Modeling

Investigation of ground state tautomeric form of a heterocyclic disazo dye derived from barbituric acid by ab initio Hartree–Fock and density functional theory calculations

(2008) Fatih Ucun et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes

(2008) Abbas Teimouri et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Synthesis, characterization, and DFT studies of a novel azo dye derived from racemic or optically active binaphthol

(2008) Abbas Teimouri et al.   TETRAHEDRON

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

An insight into the mechanism of the cellulose dyeing process: Molecular modelling and simulations of cellulose and its interactions with water, urea, aromatic azo-dyes and aryl ammonium compounds

(2006) Mark S. Baird et al.   DYES AND PIGMENTS