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

Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics

(2009) Matthew D. Kundrat et al.   Journal of Chemical Theory and Computation

A DFT/TDDFT study of Li+ and Mg2+ interactions with ketocyanine dye

(2009) Andrzej Eilmes   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

(2009) Benedetta Mennucci et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Relative Complexation Energies for Li+Ion in Solution: Molecular Level Solvation Versus Polarizable Continuum Model Study

(2009) Andrzej Eilmes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural, Electronic, and Optical Properties of Representative Cu−Flavonoid Complexes

(2009) Ch. E. Lekka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Structure of 5-Hydroxyindole: From Gas Phase to Explicit Solvation

(2009) David Robinson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg2+-sensitive dye

(2008) Kazuhiro Fujimoto et al.   JOURNAL OF CHEMICAL PHYSICS

Geometric and Chelation Influences on the Electronic Structure and Optical Properties of Tetra(carboxylic acid)phenyleneethynylene Dyes

(2008) Asher Berlin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvatochromic Shift of Donor−Acceptor Substituted Bithiophene in Solvents of Different Polarity:  Quantum Chemical and Molecular Dynamics Simulations

(2008) Suci Meng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Complexation of Flavonoids with Iron:  Structure and Optical Signatures

(2008) Jun Ren et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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