Vibrational circular dichroism spectra for large molecules and molecules with heavy elements

Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution

(2016) Tommaso Giovannini et al.   Journal of Chemical Theory and Computation

Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab Initio Molecular Dynamics

(2016) Martin Thomas et al.   Journal of Physical Chemistry Letters

How stereochemistry influences the taste of wine: Isolation, characterization and sensory evaluation of lyoniresinol stereoisomers

(2015) Blandine N. Cretin et al.   ANALYTICA CHIMICA ACTA

Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach

(2015) K. V. Jovan Jose et al.   Journal of Chemical Theory and Computation

Stereochemical Analysis of Glycerophospholipids by Vibrational Circular Dichroism

(2015) Tohru Taniguchi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism

(2013) A. Scherrer et al.   Journal of Chemical Theory and Computation

Anharmonicity Effects in the Vibrational CD Spectra of Propylene Oxide

(2013) Christian Merten et al.   Journal of Physical Chemistry Letters

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the use of effective core potentials in the calculation of magnetic properties, such as magnetizabilites and magnetic shieldings

(2012) Christoph van Wüllen   JOURNAL OF CHEMICAL PHYSICS

Vibrational circular dichroism

(2011) Gábor Magyarfalvi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to quickly parallelize legacy code

(2010) Christoph van Wüllen   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical and experimental investigation of the structural and spectroscopic properties of coumarin 343 fluoroionophores

(2010) Edith Botek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS