Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red

Perspective: Fundamental aspects of time-dependent density functional theory

(2016) Neepa T. Maitra   JOURNAL OF CHEMICAL PHYSICS

Solvent Effects on Electronic Excitations of an Organic Chromophore

(2016) T. J. Zuehlsdorff et al.   Journal of Chemical Theory and Computation

Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models

(2016) Makenzie R. Provorse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

(2015) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Two-Dimensional Potentials of Mean Force of Nile Red in Intact and Damaged Model Bilayers. Application to Calculations of Fluorescence Spectra

(2015) Gurpreet Singh et al.   Journal of Chemical Theory and Computation

Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution

(2015) Xiaochuan Ge et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane

(2015) Jian-Hao Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvatochromic Shift of Brooker’s Merocyanine: Hartree–Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect

(2014) Takuya Wada et al.   Journal of Chemical Theory and Computation

Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects?

(2014) Lorenzo Cupellini et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Linear-scaling time-dependent density-functional theory in the linear response formalism

(2013) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM Modeling of Environmental Effects on Electronic Transitions of the FMO Complex

(2013) Junkuo Gao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

(2013) Christine M. Isborn et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules

(2013) Greg Lever et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Solvatofluorochromism and twisted intramolecular charge-transfer state of the nile red dye

(2012) Alexandra Ya. Freidzon et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin

(2012) Dick Hartmann Douma et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

(2012) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol

(2012) Piotr Cysewski et al.   NEW JOURNAL OF CHEMISTRY

Minimal parameter implicit solvent model for ab initio electronic-structure calculations

(2011) J. Dziedzic et al.   EPL

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

(2011) Nicholas D. M. Hine et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin

(2011) Osman Bariş Malcıoğlu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calculating optical absorption spectra for large systems using linear-scaling density functional theory

(2011) Laura E. Ratcliff et al.   PHYSICAL REVIEW B

Practical computation of electronic excitation in solution: vertical excitation model

(2011) Aleksandr V. Marenich et al.   Chemical Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Modeling solvatochromism of Nile red in water

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

Solvatochromic shift of phenol blue in water from a combined Car–Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach

(2010) N. Arul Murugan et al.   JOURNAL OF 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

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

(2009) Sergei Tretiak et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Spectral Tuning in Visual Pigments: An ONIOM(QM:MM) Study on Bovine Rhodopsin and its Mutants

(2008) Ahmet Altun et al.   JOURNAL OF PHYSICAL CHEMISTRY B