On the validity of linear response approximations regarding the solvation dynamics of polyatomic solutes

Computational solvation dynamics of oxyquinolinium betaine linked to trehalose

(2016) Esther Heid et al.   JOURNAL OF CHEMICAL PHYSICS

The small impact of various partial charge distributions in ground and excited state on the computational Stokes shift of 1-methyl-6-oxyquinolinium betaine in diverse water models

(2016) Esther Heid et al.   JOURNAL OF CHEMICAL PHYSICS

Validity of Linear Response Theory for Time-Dependent Fluorescence in Staphylococcus Nuclease

(2014) Tanping Li   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding THz and IR Signals beneath Time-Resolved Fluorescence from Excited-State Ab Initio Dynamics

(2014) Alessio Petrone et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polarization effects on the solvation dynamics of coumarin C153 in ionic liquids: Components and their cross-correlations

(2013) Michael Schmollngruber et al.   JOURNAL OF CHEMICAL PHYSICS

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Condensed phase molecular dynamics using interpolated potential energy surfaces with application to the resolvation process of coumarin 153

(2011) Jae Woo Park et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent fluorescence in nanoconfined solvents: Linear-response approximations and Gaussian statistics

(2011) Brian B. Laird et al.   JOURNAL OF CHEMICAL PHYSICS

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

(2011) Naveen Michaud-Agrawal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited state

(2011) Christoph Allolio et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polar solvation dynamics in water and methanol: search for molecularity

(2011) Mohsen Sajadi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of Long-Range Electrostatics on Time-Dependent Stokes Shift Calculations

(2009) Kristina E. Furse et al.   Journal of Chemical Theory and Computation

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

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

Solvation Dynamics of Hoechst 33258 in Water:  An Equilibrium and Nonequilibrium Molecular Dynamics Study

(2008) Kristina E. Furse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Linear Response Breakdown in Solvation Dynamics Induced by Atomic Electron-Transfer Reactions

(2008) A. E. Bragg et al.   SCIENCE