Evaluating excited state atomic polarizabilities of chromophores

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

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution

(2016) Iurii Timrov et al.   Journal of Chemical Theory and Computation

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

(2016) Daniele Loco et al.   Journal of Chemical Theory and Computation

Additive polarizabilities in ionic liquids

(2016) Carlos E. S. Bernardes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction

(2016) Marika Savarese et al.   THEORETICAL CHEMISTRY ACCOUNTS

Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches

(2015) Alessio Petrone et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects

(2015) Miroslav Medveď et al.   THEORETICAL CHEMISTRY ACCOUNTS

Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model

(2014) Šimon Budzák et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Electronic-State-Dependent Solute Polarizability: Application to Solute-Pump/Solvent-Probe Spectra

(2014) Xiang Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2014) Mohsen Sajadi et al.   Journal of Physical Chemistry Letters

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

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

(2013) Christoph Allolio et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach

(2013) Nicola De Mitri et al.   Journal of Chemical Theory and Computation

Polarisabilities of alkylimidazolium ionic liquids

(2013) Katharina Bica et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thole Model for Ionic Liquid Polarizability

(2012) Yixuan Gu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

(2012) Varinia S. Bernales et al.   JOURNAL OF PHYSICAL CHEMISTRY B

CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states

(2012) Lukáš F. Pašteka et al.   MOLECULAR PHYSICS

Two-dimensional measurements of the solvent structural relaxation dynamics in dipolar solvation

(2012) Sungnam Park et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme 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

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

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

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

Terahertz Absorption Spectroscopy of a Liquid Using a Polarity Probe: A Case Study of Trehalose/Water Mixtures

(2009) Mohsen Sajadi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

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

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS