MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Comparative Study of Measured and Computed Raman Optical Activity of a Chiral Transition Metal Complex

(2011) Christian Johannessen et al.   CHEMPHYSCHEM

The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach

(2011) Jelle M. Boereboom et al.   CHEMPHYSCHEM

Identifying Protein β-Turns with Vibrational Raman Optical Activity

(2011) Thomas Weymuth et al.   CHEMPHYSCHEM

Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures

(2011) Lian Yu et al.   INORGANIC CHEMISTRY

Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

(2011) Noah S. Bieler et al.   Journal of Chemical Theory and Computation

Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy

(2010) Christoph R. Jacob et al.   CHEMISTRY-A EUROPEAN JOURNAL

Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations

(2010) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

(2010) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

(2010) Manuel Sparta et al.   Journal of Chemical Theory and Computation

Analysis of Vibrational Raman Optical Activity Signatures of the (TG)Nand (GG)NConformations of Isotactic Polypropylene Chains in Terms of Localized Modes

(2010) Vincent Liégeois et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure

(2010) Thomas Weymuth et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Vibrational Spectroscopy of Peptides and Proteins in One and Two Dimensions

(2009) Jonggu Jeon et al.   ACCOUNTS OF CHEMICAL RESEARCH

Intensity-Carrying Modes in Raman and Raman Optical Activity Spectroscopy

(2009) Sandra Luber et al.   CHEMPHYSCHEM

Intensity Tracking for Vibrational Spectra of Large Molecules

(2009) Karin Kiewisch et al.   CHIMIA

Rationalising the vibrational spectra of biomolecules using atomistic simulations

(2009) David et al.   Frontiers in Bioscience-Landmark

Localizing normal modes in large molecules

(2009) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

Intensity tracking for theoretical infrared spectroscopy of large molecules

(2009) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules

(2009) A. Ghysels et al.   Journal of Chemical Theory and Computation

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose

(2009) Sandra Luber et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations

(2009) Christoph R. Jacob et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein

(2009) Sandra Luber et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cooperativity in noncovalent interactions of biologically relevant molecules

(2009) Jens Antony et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Raman optical activity spectra of chiral transition metal complexes

(2008) Sandra Luber et al.   CHEMICAL PHYSICS

Calculated Raman Optical Activity Signatures of Tryptophan Side Chains

(2008) Christoph R. Jacob et al.   CHEMPHYSCHEM

Selective calculation of high-intensity vibrations in molecular resonance Raman spectra

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides

(2008) Liat Pele et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM vibrational mode tracking

(2008) Carmen Herrmann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Relevance of the Electric-Dipole−Electric-Quadrupole Contribution to Raman Optical Activity Spectra

(2008) Sandra Luber et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra

(2007) Carmen Herrmann et al.   CHEMICAL PHYSICS