Color modeling of protein optical probes

Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution

(2011) N. Arul Murugan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations

(2011) Alfonso Pedone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling solvatochromism of Nile red in water

(2010) Natarajan Arul Murugan et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Excited States in Solution through Polarizable Embedding

(2010) Jógvan Magnus Olsen et al.   Journal of Chemical Theory and Computation

Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Nonpolar Solvents Using Hybrid QM/MM Techniques

(2010) N. Arul Murugan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

(2010) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Demystifying the solvatochromic reversal in Brooker’s merocyanine dye

(2010) N. Arul Murugan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship

(2010) N. A. Murugan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Relationship between the Molecular Structure of Merocyanine Dyes and the Vibrational Fine Structure of Their Electronic Absorption Spectra

(2009) Heinz Mustroph et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

QM/MM Methods for Biomolecular Systems

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

Small organic probes as amyloid specific ligands - Past and recent molecular scaffolds

(2009) K. Peter R. Nilsson   FEBS LETTERS

Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study

(2009) Jógvan Magnus Olsen et al.   Journal of Chemical Theory and Computation

Role of Dynamic Flexibility in Computing Solvatochromic Properties of Dye−Solvent Systems:o-Betaine in Water

(2009) N. Arul Murugan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car−Parrinello Molecular Dynamics Investigation

(2009) N. Arul Murugan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Color and Stability of Maya Blue: TDDFT Calculations

(2009) Antonio Tilocca et al.   Journal of Physical Chemistry C

Spectral properties of self-assembled squaraine–tetralactam: a theoretical assessment

(2009) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red

(2009) Patrick Owen Tuck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relation between pH, structure, and absorption spectrum of Cerulean: A study by molecular dynamics and TD DFT calculations

(2009) Germain Vallverdu et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Resonance Energy Transfer from β-Cyclodextrin-Capped ZnO:MgO Nanocrystals to Included Nile Red Guest Molecules in Aqueous Media

(2008) Sabyasachi Rakshit et al.   ACS Nano

A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals

(2008) P. K. Biswas et al.   JOURNAL OF CHEMICAL PHYSICS

Thioflavin T as a Molecular Rotor: Fluorescent Properties of Thioflavin T in Solvents with Different Viscosity

(2008) Vitali I. Stsiapura et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Extrinsic Fluorescent Dyes as Tools for Protein Characterization

(2008) Andrea Hawe et al.   PHARMACEUTICAL RESEARCH

Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution

(2008) T. Andrade-Filho et al.   THEORETICAL CHEMISTRY ACCOUNTS