4.7 Article

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

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Observations of probe dependence of the solvation dynamics in ionic liquids

Xin-Xing Zhang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study

M. Sega et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

Article Chemistry, Physical

Observing the Hydration Layer of Trehalose with a Linked Molecular Terahertz Probe

Mohsen Sajadi et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Article Chemistry, Multidisciplinary

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

Alessio Petrone et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Multidisciplinary

An Ab Initio Microscope: Molecular Contributions to the Femtosecond Time-Dependent Fluorescence Shift of a Reichardt-Type Dye

Christoph Allolio et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)

Article Chemistry, Physical

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

Michael Schmollngruber et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Medicinal

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

K. Vanommeslaeghe et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Medicinal

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

K. Vanommeslaeghe et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Physical

Simulations of Solvation and Solvation Dynamics in an Idealized Ionic Liquid Model

Durba Roy et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2012)

Article Chemistry, Physical

Comparing reduced partial charge models with polarizable simulations of ionic liquids

Christian Schroeder

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

Software News and Updates MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations

Naveen Michaud-Agrawal et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

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

Christoph Allolio et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Polar solvation dynamics in water and methanol: search for molecularity

Mohsen Sajadi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

The shear viscosity of rigid water models

Miguel Angel Gonzalez et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Multidisciplinary

CHARMM General Force Field: A Force Field for Drug-Like Molecules Compatible with the CHARMM All-Atom Additive Biological Force Fields

K. Vanommeslaeghe et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

Article Chemistry, Physical

Relaxation of Voronoi shells in hydrated molecular ionic liquids

G. Neumayr et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

Denis Jacquemin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Review Chemistry, Multidisciplinary

CHARMM: The Biomolecular Simulation Program

B. R. Brooks et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Review Chemistry, Physical

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

Oleg Borodin

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Multidisciplinary

Dynamics of Water and Ions Near DNA: Comparison of Simulation to Time-Resolved Stokes-Shift Experiments

Sobhan Sen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Solvation and rotational dynamics of coumarin 153 in ionic liquids: Comparisons to conventional solvents

Hui Jin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Physical

Measurements of the complete solvation response in ionic liquids

Sergei Arzhantsev et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Multidisciplinary

Ultrafast proton transfer to solvent:: Molecularity and intermediates from solvation- and diffusion-controlled regimes

J. L. Perez-Lustres et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

Article Chemistry, Physical

A polarizable model of water for molecular dynamics simulations of biomolecules

G Lamoureux et al.

CHEMICAL PHYSICS LETTERS (2006)

Article Chemistry, Physical

A general purpose model for the condensed phases of water: TIP4P/2005

JLF Abascal et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Multidisciplinary

Ultrafast solvation of N-methyl-6-quinolone probes local IR spectrum

JLN Lustres et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)

Article Chemistry, Physical

Solvation dynamics of 4-aminophthalimide in dioxane-water mixture

S Mukherjee et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Dynamic solvation in room-temperature ionic liquids

PK Chowdhury et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

A simple polarizable model of water based on classical Drude oscillators

G Lamoureux et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Review Chemistry, Physical

Solute rotation and solvation dynamics in a room-temperature ionic liquid

JA Ingram et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2003)

Article Chemistry, Physical

Solvation dynamics of coumarin-153 in a room-temperature ionic liquid

R Karmakar et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Article Chemistry, Physical

Determining the shear viscosity of model liquids from molecular dynamics simulations

B Hess

JOURNAL OF CHEMICAL PHYSICS (2002)