Quantum mechanical determination of atomic polarizabilities of ionic liquids

Evaluating excited state atomic polarizabilities of chromophores

(2018) Esther Heid et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Additive polarizabilities in ionic liquids

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

Comparing induced point-dipoles and Drude oscillators

(2015) Michael Schmollngruber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

(2015) Mathieu Salanne   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Miroslav Medveď et al.   THEORETICAL CHEMISTRY ACCOUNTS

Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties

(2014) Shamus A. Blair et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Comparing reduced partial charge models with polarizable simulations of ionic liquids

(2012) Christian Schröder   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic continuum model for molecular dynamics simulations

(2009) I. V. Leontyev et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B