FALCON: A method for flexible adaptation of local coordinates of nuclei

Automatic determination of important mode–mode correlations in many-mode vibrational wave functions

(2015) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates

(2015) Joel M. Bowman et al.   Journal of Physical Chemistry Letters

Isolating the spectral signature of H3O+ in the smallest droplet of dissociated HCl acid

(2015) John S. Mancini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes

(2014) Paweł T. Panek et al.   CHEMPHYSCHEM

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

(2014) Xiaolu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized coordinates in vibrational coupled cluster calculations

(2014) Bo Thomsen et al.   JOURNAL OF CHEMICAL PHYSICS

The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: A physical picture

(2014) Kasper Mackeprang et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih

(2014) Hanchao Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

(2013) Evangelos Miliordos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Turbomole

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

Optimized coordinates for anharmonic vibrational structure theories

(2012) Kiyoshi Yagi et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

(2012) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Thomas Weymuth et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Study of the Raman Optical Activity Spectra of 310-Helical Polypeptides

(2011) Christoph R. Jacob   CHEMPHYSCHEM

Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds

(2011) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential

(2011) Eugene Kamarchik et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Predicting large-scale conformational changes in proteins using energy-weighted normal modes

(2011) David S. Palmer et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Algorithms for hierarchical clustering: an overview

(2011) Fionn Murtagh et al.   Wiley Interdisciplinary Reviews-Data Mining and Knowledge Discovery

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

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

Harmonic Vibrational Analysis in Delocalized Internal Coordinates

(2010) Frank Jensen et al.   Journal of Chemical Theory and Computation

Quantum Vibrational Analysis of Hydrated Ions Using an ab Initio Potential

(2010) Eugene Kamarchik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Normal mode analysis and applications in biological physics

(2010) Eric C Dykeman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Conformational behavior of the simplest dipeptide: Formylglycine. Quantum chemical and matrix isolation FTIR study

(2009) Maria Wierzejewska et al.   CHEMICAL PHYSICS LETTERS

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the eigenvalue equations of correlated vibrational structure methods: Preconditioning and targeting strategies

(2009) W. Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

Localizing normal modes in large molecules

(2009) Christoph R. Jacob 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

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

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

(2008) Yohann Scribano et al.   CHEMICAL PHYSICS LETTERS

Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers

(2008) David M. Benoit   JOURNAL OF CHEMICAL PHYSICS